diff --git a/cmake/Modules/CodeCoverage.cmake b/cmake/Modules/CodeCoverage.cmake index d018db43d9..3b323e37ff 100644 --- a/cmake/Modules/CodeCoverage.cmake +++ b/cmake/Modules/CodeCoverage.cmake @@ -15,14 +15,35 @@ if(ENABLE_COVERAGE) gen_coverage_xml COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating XML Coverage Report..." + COMMENT "Generating XML coverage report..." ) + set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html) + + add_custom_target(coverage_html_folder + COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR}) + add_custom_target( gen_coverage_html - COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html + COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating HTML Coverage Report..." + COMMENT "Generating HTML coverage report..." ) + add_dependencies(gen_coverage_html coverage_html_folder) + + add_custom_target(clean_coverage_html + ${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR} + COMMENT "Deleting HTML coverage report..." + ) + + add_custom_target(reset_coverage + ${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda + */*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda + */*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda + */*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda + WORKIND_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Deleting coverage data files..." + ) + add_dependencies(reset_coverage clean_coverage_html) endif() endif() diff --git a/doc/lammps.1 b/doc/lammps.1 index 80d07cbf0a..d9af339e0a 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "5 May 2020" "2020-05-5" +.TH LAMMPS "2 June 2020" "2020-06-02" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index d477d2d949..94b78a4a9c 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -244,22 +244,35 @@ and working. of mis-compiled code (or undesired large of precision due to reordering of operations). ------------- +Collect and visualize code coverage metrics +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -You can also collect code coverage metrics while running the tests by -enabling coverage support during building. +You can also collect code coverage metrics while running LAMMPS or the +tests by enabling code coverage support during the CMake configuration: .. code-block:: bash - -D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes + -D ENABLE_COVERAGE=on # enable coverage measurements (off by default) -This will also add the following targets to generate coverage reports -after running the LAMMPS executable or the unit tests: +This will instrument all object files to write information about which +lines of code were accessed during execution in files next to the +corresponding object files. These can be post-processed to visually +show the degree of coverage and which code paths are accessed and which +are not taken. When working on unit tests (see above), this can be +extremely helpful to determine which parts of the code are not executed +and thus what kind of tests are still missing. The coverage data is +cumulative, i.e. new data is added with each new run. + +Enabling code coverage will also add the following build targets to +generate coverage reports after running the LAMMPS executable or the +unit tests: .. code-block:: bash - make gen_coverage_html # generate coverage report in HTML format - make gen_coverage_xml # generate coverage report in XML format + make gen_coverage_html # generate coverage report in HTML format + make gen_coverage_xml # generate coverage report in XML format + make clean_coverage_html # delete folder with HTML format coverage report + make reset_coverage # delete all collected coverage data and HTML output These reports require `GCOVR `_ to be installed. The easiest way to do this to install it via pip: @@ -267,3 +280,29 @@ to do this to install it via pip: .. code-block:: bash pip install git+https://github.com/gcovr/gcovr.git + +After post-processing with ``gen_coverage_html`` the results are in +a folder ``coverage_html`` and can be viewed with a web browser. +The images below illustrate how the data is presented. + +.. list-table:: + + * - .. figure:: JPG/coverage-overview-top.png + :target: JPG/coverage-overview-top.png + + Top of the overview page + + - .. figure:: JPG/coverage-overview-manybody.png + :target: JPG/coverage-overview-manybody.png + + Styles with good coverage + + - .. figure:: JPG/coverage-file-top.png + :target: JPG/coverage-file-top.png + + Top of individual source page + + - .. figure:: JPG/coverage-file-branches.png + :target: JPG/coverage-file-branches.png + + Source page with branches diff --git a/doc/src/JPG/coverage-file-branches.png b/doc/src/JPG/coverage-file-branches.png new file mode 100644 index 0000000000..8bf3b6eefd Binary files /dev/null and b/doc/src/JPG/coverage-file-branches.png differ diff --git a/doc/src/JPG/coverage-file-top.png b/doc/src/JPG/coverage-file-top.png new file mode 100644 index 0000000000..cc834be27f Binary files /dev/null and b/doc/src/JPG/coverage-file-top.png differ diff --git a/doc/src/JPG/coverage-overview-manybody.png b/doc/src/JPG/coverage-overview-manybody.png new file mode 100644 index 0000000000..85fad27f74 Binary files /dev/null and b/doc/src/JPG/coverage-overview-manybody.png differ diff --git a/doc/src/JPG/coverage-overview-top.png b/doc/src/JPG/coverage-overview-top.png new file mode 100644 index 0000000000..e57486a293 Binary files /dev/null and b/doc/src/JPG/coverage-overview-top.png differ diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 8251c5301e..2353df777f 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2064,7 +2064,7 @@ molecules, and chiral-sensitive reactions. * examples/USER/reaction * `2017 LAMMPS Workshop `_ * `2019 LAMMPS Workshop `_ -* disarmmd.org +* reacter.org ---------- diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index fc260de324..d5f917bfdb 100755 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -300,7 +300,8 @@ either 'none' or 'charges.' Further details are provided in the discussion of the 'update_edges' keyword. The fifth optional section begins with the keyword 'Constraints' and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, -there are four types of constraints available, as discussed below. +there are four types of constraints available, as discussed below: +'distance', 'angle', 'dihedral', and 'arrhenius'. A sample map file is given below: @@ -353,8 +354,9 @@ has syntax as follows: distance *ID1* *ID2* *rmin* *rmax* where 'distance' is the required keyword, *ID1* and *ID2* are -pre-reaction atom IDs, and these two atoms must be separated by a -distance between *rmin* and *rmax* for the reaction to occur. +pre-reaction atom IDs (or molecule-fragment IDs, see below), and these +two atoms must be separated by a distance between *rmin* and *rmax* +for the reaction to occur. The constraint of type 'angle' has the following syntax: @@ -363,11 +365,11 @@ The constraint of type 'angle' has the following syntax: angle *ID1* *ID2* *ID3* *amin* *amax* where 'angle' is the required keyword, *ID1*\ , *ID2* and *ID3* are -pre-reaction atom IDs, and these three atoms must form an angle -between *amin* and *amax* for the reaction to occur (where *ID2* is -the central atom). Angles must be specified in degrees. This -constraint can be used to enforce a certain orientation between -reacting molecules. +pre-reaction atom IDs (or molecule-fragment IDs, see below), and these +three atoms must form an angle between *amin* and *amax* for the +reaction to occur (where *ID2* is the central atom). Angles must be +specified in degrees. This constraint can be used to enforce a certain +orientation between reacting molecules. The constraint of type 'dihedral' has the following syntax: @@ -376,15 +378,23 @@ The constraint of type 'dihedral' has the following syntax: dihedral *ID1* *ID2* *ID3* *ID4* *amin* *amax* *amin2* *amax2* where 'dihedral' is the required keyword, and *ID1*\ , *ID2*\ , *ID3* -and *ID4* are pre-reaction atom IDs. Dihedral angles are calculated in -the interval (-180,180]. Refer to the :doc:`dihedral style ` -documentation for further details on convention. If *amin* is less -than *amax*, these four atoms must form a dihedral angle greater than -*amin* **and** less than *amax* for the reaction to occur. If *amin* -is greater than *amax*, these four atoms must form a dihedral angle -greater than *amin* **or** less than *amax* for the reaction to occur. -Angles must be specified in degrees. Optionally, a second range of -permissible angles *amin2*-*amax2* can be specified. +and *ID4* are pre-reaction atom IDs (or molecule-fragment IDs, see +below). Dihedral angles are calculated in the interval (-180,180]. +Refer to the :doc:`dihedral style ` documentation for +further details on convention. If *amin* is less than *amax*, these +four atoms must form a dihedral angle greater than *amin* **and** less +than *amax* for the reaction to occur. If *amin* is greater than +*amax*, these four atoms must form a dihedral angle greater than +*amin* **or** less than *amax* for the reaction to occur. Angles must +be specified in degrees. Optionally, a second range of permissible +angles *amin2*-*amax2* can be specified. + +For the 'distance', 'angle', and 'dihedral' constraints (explained +above), atom IDs can be replaced by pre-reaction molecule-fragment +IDs. The molecule-fragment ID must begin with a letter. The location +of the ID is the geometric center of all atom positions in the +fragment. The molecule fragment must have been defined in the +:doc:`molecule ` command for the pre-reaction template. The constraint of type 'arrhenius' imposes an additional reaction probability according to the temperature-dependent Arrhenius equation: diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 4e1ca2c958..ffe18f5cb1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -631,7 +631,6 @@ dipolar dir Direc dirname -disarmmd discoverable discretization discretized @@ -2462,6 +2461,7 @@ rdc rdf RDideal rdx +reacter README realtime reamin diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index dc53de0a12..a9478c6e09 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -4,7 +4,11 @@ ifndef KOKKOS_PATH KOKKOS_PATH=../../lib/kokkos endif + CXXFLAGS=$(CCFLAGS) +ifeq ($(mode),shared) +CXXFLAGS += $(SHFLAGS) +endif KOKKOS_VERSION_MAJOR = 3 KOKKOS_VERSION_MINOR = 1 diff --git a/potentials/ffield.comb b/potentials/ffield.comb index 0ff3c16835..9edc478afd 100644 --- a/potentials/ffield.comb +++ b/potentials/ffield.comb @@ -19,13 +19,13 @@ # 27 entries for a system containing three elements A, B and C # These entries are in LAMMPS "metal" units # -Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 -U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 # Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 266a79bc3c..fcbc3c5d3c 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -31,11 +31,11 @@ #include "domain.h" #include "utils.h" #include "suffix.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // External functions from cuda library for atom decomposition int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, @@ -369,94 +369,112 @@ void PairEAMAlloyGPU::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = fopen(filename,"r"); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + reader.next_dvector(file->nr, &file->rhor[i][1]); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ( (words[nwords++] = strtok(NULL," \t\n\r\f")) ) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 2bd5a53324..e674594498 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -30,11 +30,12 @@ #include "gpu_extra.h" #include "domain.h" #include "suffix.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // External functions from cuda library for atom decomposition int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, @@ -368,99 +369,118 @@ void PairEAMFSGPU::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(file->nr, &file->rhor[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 1d3830c275..5328769d22 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -275,7 +275,7 @@ void KimInit::determine_model_type_and_units(char * model_name, std::string mesg("Incompatible units for KIM Simulator Model, " "required units = "); mesg += *model_units; - error->all(FLERR,mesg.c_str()); + error->all(FLERR,mesg); } } } @@ -328,8 +328,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM mesg += "\n"; mesg += "#\n"; - if (screen) fputs(mesg.c_str(),screen); - if (logfile) fputs(mesg.c_str(),logfile); + utils::logmesg(lmp,mesg); } fix_store->setptr("simulator_model", (void *) simulatorModel); @@ -346,7 +345,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM std::string cmd("units "); cmd += model_units; - input->one(cmd.c_str()); + input->one(cmd); if (model_type == SM) { int sim_fields, sim_lines; @@ -519,7 +518,7 @@ void KimInit::do_variables(char *user_units, char *model_units) "unit = " + units[i] + "; " "from = " + from + "; " "to = " + to + "."; - error->all(FLERR,err.c_str()); + error->all(FLERR,err); } variable->internal_set(v_unit,conversion_factor); if (comm->me == 0) { diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index d0aa0e3c4e..2167cd6069 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -192,7 +192,7 @@ void KimInteractions::do_setup(int narg, char **arg) std::string msg("Species '"); msg += strword; msg += "' is not supported by this KIM Simulator Model"; - error->all(FLERR,msg.c_str()); + error->all(FLERR,msg); } strword = strtok(NULL," \t"); } @@ -276,8 +276,8 @@ void KimInteractions::do_setup(int narg, char **arg) cmd2 += " "; } - input->one(cmd1.c_str()); - input->one(cmd2.c_str()); + input->one(cmd1); + input->one(cmd2); } // End output to log file diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index f5a154f2d9..ac995c8367 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -163,7 +163,7 @@ void KimParam::command(int narg, char **arg) if (!kim_param_get && !kim_param_set) { std::string msg("Incorrect arguments in kim_param command.\n"); msg += "'kim_param get/set' is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Check if we called a kim_init command @@ -225,7 +225,7 @@ void KimParam::command(int narg, char **arg) msg += "To set the new parameter values, pair style must be assigned.\n"; msg += "Must use 'kim_interactions' or"; msg += "'pair_style kim ' before 'kim_param set'"; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } else { KIM_LengthUnit lengthUnit; KIM_EnergyUnit energyUnit; @@ -296,7 +296,7 @@ void KimParam::command(int narg, char **arg) msg += "This Model does not have the requested '"; msg += paramname; msg += "' parameter."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Get the index_range for the requested parameter @@ -313,7 +313,7 @@ void KimParam::command(int narg, char **arg) msg += "Expected integer parameter(s) instead of '"; msg += argtostr; msg += "' in index_range."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } std::string::size_type npos = argtostr.find(':'); @@ -330,7 +330,7 @@ void KimParam::command(int narg, char **arg) msg += "' parameter with extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { std::stringstream str(argtostr); @@ -342,7 +342,7 @@ void KimParam::command(int narg, char **arg) msg += "' with the extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } nubound = nlbound; } @@ -350,7 +350,7 @@ void KimParam::command(int narg, char **arg) std::string msg("Wrong number of arguments in "); msg += "kim_param get command.\n"; msg += "Index range after parameter name is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } int const nvars = nubound - nlbound + 1; @@ -363,7 +363,7 @@ void KimParam::command(int narg, char **arg) std::string msg("Wrong number of arguments in "); msg += "kim_param get command.\n"; msg += "The LAMMPS variable name is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // indicator flag for list request @@ -400,7 +400,7 @@ void KimParam::command(int narg, char **arg) msg += "' variable names or '"; msg += varname; msg += " split' is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { std::string msg("Wrong number of arguments in "); @@ -410,7 +410,7 @@ void KimParam::command(int narg, char **arg) msg += "' variable names or '"; msg += varname; msg += " split/list' is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { varsname = new char *[1]; @@ -524,7 +524,7 @@ void KimParam::command(int narg, char **arg) set_cmd += " "; set_cmd += arg[i]; } - input->one(set_cmd.c_str()); + input->one(set_cmd); } } else error->all(FLERR, "This model has No mutable parameters."); diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 4e63a25ffb..1020f380b7 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -100,13 +100,13 @@ void kimProperty::command(int narg, char **arg) std::string msg("Error incorrect arguments in kim_property command.\n"); msg += "`kim_property create/destroy/modify/remove/dump` "; msg += "is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } if (comm->me == 0) { std::string msg; msg = "#=== kim-property ===========================================\n"; - input->write_echo(msg.c_str()); + input->write_echo(msg); } // Get the kim_str ptr to the data associated with a kim_property_str diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 8ff0ddf455..76c18bb38a 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -429,7 +429,7 @@ void PairKIM::coeff(int narg, char **arg) } else { std::string msg("create_kim_particle_codes: symbol not found: "); msg += lmps_unique_elements[i]; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } // Set the new values for PM parameters @@ -441,7 +441,7 @@ void PairKIM::coeff(int narg, char **arg) if (!numberOfParameters) { std::string msg("Incorrect args for pair coefficients \n"); msg += "This model has No mutable parameters."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } int kimerror; @@ -477,7 +477,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "This Model does not have the requested '"; msg += paramname; msg += "' parameter."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Get the index_range for the requested parameter @@ -493,7 +493,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "Expected integer parameter(s) instead of '"; msg += argtostr; msg += "' in index_range."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } std::string::size_type npos = argtostr.find(':'); @@ -510,7 +510,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "' parameter with extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { std::stringstream str(argtostr); @@ -522,7 +522,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "' parameter with extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } nubound = nlbound; } @@ -530,7 +530,7 @@ void PairKIM::coeff(int narg, char **arg) std::string msg = "Wrong number of arguments for pair coefficients.\n"; msg += "Index range after parameter name is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Parameter values @@ -561,7 +561,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "' values are requested for '"; msg += paramname; msg += "' parameter."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } @@ -1122,7 +1122,7 @@ void PairKIM::set_kim_model_has_flags() KIM_SUPPORT_STATUS_required)) { std::string msg("KIM Model requires unsupported compute argument: "); msg += KIM_ComputeArgumentName_ToString(computeArgumentName); - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 49fdbb95bb..e826a7c392 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -340,7 +340,8 @@ void AtomKokkos::sync_modify(ExecutionSpace execution_space, modified(execution_space,datamask_modify); } -AtomVec *AtomKokkos::new_avec(const char *style, int trysuffix, int &sflag) +AtomVec *AtomKokkos::new_avec(const std::string &style, + int trysuffix, int &sflag) { AtomVec* avec = Atom::new_avec(style,trysuffix,sflag); if (!avec->kokkosable) diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 0ae032032a..82ea55beb1 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -74,7 +74,7 @@ class AtomKokkos : public Atom { virtual void deallocate_topology(); void sync_modify(ExecutionSpace, unsigned int, unsigned int); private: - class AtomVec *new_avec(const char *, int, int &); + class AtomVec *new_avec(const std::string &, int, int &); }; template diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 1963722d86..7f598f966d 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -29,11 +29,12 @@ #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // Cannot use virtual inheritance on the GPU, so must duplicate code /* ---------------------------------------------------------------------- */ @@ -982,94 +983,112 @@ void PairEAMAlloyKokkos::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + reader.next_dvector(file->nr, &file->rhor[i][1]); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index a33923887b..e532a4ec38 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -29,11 +29,12 @@ #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // Cannot use virtual inheritance on the GPU, so must duplicate code /* ---------------------------------------------------------------------- */ @@ -982,99 +983,118 @@ void PairEAMFSKokkos::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(file->nr, &file->rhor[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a64df08127..8c98e32d5b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -32,6 +32,7 @@ #include "neigh_request.h" #include "atom_kokkos.h" #include "kokkos.h" +#include "utils.h" #ifdef _OPENMP #include @@ -1752,7 +1753,7 @@ void PairExp6rxKokkos::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -1771,7 +1772,7 @@ void PairExp6rxKokkos::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index c28c858113..2934ddf621 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -51,7 +51,8 @@ struct DoCoul<1> { //Specialisation for Neighborlist types Half, HalfThread, Full template -struct PairComputeFunctor { +class PairComputeFunctor { + public: typedef typename PairStyle::device_type device_type ; typedef ArrayTypes AT; diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 0371ac42c5..36d8126eec 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -739,37 +739,18 @@ void PairLJCharmmfswCoulLong::init_style() int irequest; + int respa = 0; if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - int respa = 0; if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - if (respa == 0) irequest = neighbor->request(this,instance_me); - else if (respa == 1) { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } else { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 2; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respamiddle = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } - - } else irequest = neighbor->request(this,instance_me); + irequest = neighbor->request(this,instance_me); + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; // require cut_lj_inner < cut_lj diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index e730466fcb..2a64839e98 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -29,11 +29,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) @@ -96,7 +96,7 @@ PairADP::~PairADP() if (setfl) { for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; delete [] setfl->elements; - delete [] setfl->mass; + memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -453,7 +453,7 @@ void PairADP::coeff(int narg, char **arg) if (setfl) { for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; delete [] setfl->elements; - delete [] setfl->mass; + memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -541,110 +541,130 @@ void PairADP::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "ADP"); - int me = comm->me; - FILE *fp; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fp = force->open_potential(filename); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open ADP potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in ADP potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + memory->create(file->u2r, file->nelements, file->nelements, file->nr + 1, "pair:u2r"); + memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + reader.next_dvector(file->nr, &file->rhor[i][1]); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->u2r[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->w2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + memory->create(file->u2r, file->nelements, file->nelements, file->nr + 1, "pair:u2r"); + memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in ADP potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); - - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - memory->create(file->u2r,file->nelements,file->nelements,file->nr+1, - "pair:u2r"); - memory->create(file->w2r,file->nelements,file->nelements,file->nr+1, - "pair:w2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]); MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]); MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]); + // broadcast file->z2r, u2r, w2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]); MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]); MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world); } - - // close the potential file - - if (me == 0) fclose(fp); + } } /* ---------------------------------------------------------------------- @@ -912,26 +932,6 @@ void PairADP::interpolate(int n, double delta, double *f, double **spline) } } -/* ---------------------------------------------------------------------- - grab n values from file fp and put them in list - values can be several to a line - only called by proc 0 -------------------------------------------------------------------------- */ - -void PairADP::grab(FILE *fp, char *filename, int n, double *list) -{ - char *ptr; - char line[MAXLINE]; - - int i = 0; - while (i < n) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - ptr = strtok(line," \t\n\r\f"); - if (ptr) list[i++] = atof(ptr); - while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr); - } -} - /* ---------------------------------------------------------------------- */ int PairADP::pack_forward_comm(int n, int *list, double *buf, diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index 360e910c2a..65596113ba 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -82,7 +82,6 @@ class PairADP : public Pair { void allocate(); void array2spline(); void interpolate(int, double, double *, double **); - void grab(FILE *, char *, int, double *); void read_file(char *); void file2array(); diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 10ab1d7080..14b0d35a4c 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -1035,145 +1035,6 @@ void PairBOP::gneigh() /* ---------------------------------------------------------------------- */ -void PairBOP::theta() -{ - int i,j,ii,jj,kk; - int itype,jtype,i12; - int temp_ij,temp_ik,temp_ijk; - int n,nlocal,nall,ks; - int nlisti; - int *ilist; - int *iilist; - int **firstneigh; - double rj2,rk2,rsq,ps; - double rj1k1,rj2k2; - double **x = atom->x; - int *type = atom->type; - - nlocal = atom->nlocal; - nall = nlocal+atom->nghost; - ilist = list->ilist; - firstneigh = list->firstneigh; - if(update_list!=0) - memory_theta_grow(); - else - memory_theta_create(); - for (ii = 0; ii < nall; ii++) { - if(ii=npairs) { - error->one(FLERR,"Too many atom pairs for pair bop"); - } - disij[0][temp_ij]=x[j][0]-x[i][0]; - disij[1][temp_ij]=x[j][1]-x[i][1]; - disij[2][temp_ij]=x[j][2]-x[i][2]; - rsq=disij[0][temp_ij]*disij[0][temp_ij] - +disij[1][temp_ij]*disij[1][temp_ij] - +disij[2][temp_ij]*disij[2][temp_ij]; - rij[temp_ij]=sqrt(rsq); - if(rij[temp_ij]<=rcut[i12]) - neigh_flag[temp_ij]=1; - else - neigh_flag[temp_ij]=0; - if(rij[temp_ij]<=rcut3[i12]) - neigh_flag3[temp_ij]=1; - else - neigh_flag3[temp_ij]=0; - ps=rij[temp_ij]*rdr[i12]+1.0; - ks=(int)ps; - if(nr-11.0) - ps=1.0; - betaS[temp_ij]=((pBetaS3[i12][ks-1]*ps+pBetaS2[i12][ks-1])*ps+pBetaS1[i12][ks-1])*ps+pBetaS[i12][ks-1]; - dBetaS[temp_ij]=(pBetaS6[i12][ks-1]*ps+pBetaS5[i12][ks-1])*ps - +pBetaS4[i12][ks-1]; - betaP[temp_ij]=((pBetaP3[i12][ks-1]*ps+pBetaP2[i12][ks-1])*ps - +pBetaP1[i12][ks-1])*ps+pBetaP[i12][ks-1]; - dBetaP[temp_ij]=(pBetaP6[i12][ks-1]*ps+pBetaP5[i12][ks-1])*ps - +pBetaP4[i12][ks-1]; - repul[temp_ij]=((pRepul3[i12][ks-1]*ps+pRepul2[i12][ks-1])*ps - +pRepul1[i12][ks-1])*ps+pRepul[i12][ks-1]; - dRepul[temp_ij]=(pRepul6[i12][ks-1]*ps+pRepul5[i12][ks-1])*ps - +pRepul4[i12][ks-1]; - } - } - for (ii = 0; ii < nall; ii++) { - n=0; - if(ii=cos_total) { - error->one(FLERR,"Too many atom triplets for pair bop"); - } - temp_ik=BOP_index[i]+kk; - temp_ijk=cos_index[i]+n; - if(temp_ijk>=cos_total) { - error->one(FLERR,"Too many atom triplets for pair bop"); - } - rk2=rij[temp_ik]*rij[temp_ik]; - rj1k1=rij[temp_ij]*rij[temp_ik]; - rj2k2=rj1k1*rj1k1; - if(temp_ijk>=cos_total) { - error->one(FLERR,"Too many atom triplets for pair bop"); - } - cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij] - *disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1; - dcAng[temp_ijk][0][0]=(disij[0][temp_ik]*rj1k1-cosAng[temp_ijk] - *disij[0][temp_ij]*rk2)/(rj2k2); - dcAng[temp_ijk][1][0]=(disij[1][temp_ik]*rj1k1-cosAng[temp_ijk] - *disij[1][temp_ij]*rk2)/(rj2k2); - dcAng[temp_ijk][2][0]=(disij[2][temp_ik]*rj1k1-cosAng[temp_ijk] - *disij[2][temp_ij]*rk2)/(rj2k2); - dcAng[temp_ijk][0][1]=(disij[0][temp_ij]*rj1k1-cosAng[temp_ijk] - *disij[0][temp_ik]*rj2)/(rj2k2); - dcAng[temp_ijk][1][1]=(disij[1][temp_ij]*rj1k1-cosAng[temp_ijk] - *disij[1][temp_ik]*rj2)/(rj2k2); - dcAng[temp_ijk][2][1]=(disij[2][temp_ij]*rj1k1-cosAng[temp_ijk] - *disij[2][temp_ik]*rj2)/(rj2k2); - n++; - } - } - } -} - -/* ---------------------------------------------------------------------- */ - -void PairBOP::theta_mod() -{ - if(update_list!=0) - memory_theta_grow(); - else - memory_theta_create(); -} - -/* ---------------------------------------------------------------------- */ - /* The formulation differs slightly to avoid negative square roots in the calculation of Sigma^(1/2) of (a) Eq. 6 and (b) Eq. 11 */ @@ -5322,11 +5183,13 @@ void _noopt PairBOP::read_table(char *filename) if(rcut3[i]>rcutall) rcutall=rcut3[i]; rcutsq[i]=rcut[i]*rcut[i]; - rcutsq3[i]=rcut3[i]*rcut3[i]; dr[i]=rcut[i]/((double)nr-1.0); rdr[i]=1.0/dr[i]; - dr3[i]=rcut3[i]/((double)nr-1.0); - rdr3[i]=1.0/dr3[i]; + if (nws==3) { + rcutsq3[i]=rcut3[i]*rcut3[i]; + dr3[i]=rcut3[i]/((double)nr-1.0); + rdr3[i]=1.0/dr3[i]; + } } rctroot=rcutall; dtheta=2.0/((double)ntheta-1.0); @@ -5412,9 +5275,11 @@ void _noopt PairBOP::read_table(char *filename) pRepul4[i][k]=pRepul1[i][k]/dr[i]; pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i]; pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i]; - pLong4[i][k]=pLong1[i][k]/dr3[i]; - pLong5[i][k]=2.0*pLong2[i][k]/dr3[i]; - pLong6[i][k]=3.0*pLong3[i][k]/dr3[i]; + if (nws==3) { + pLong4[i][k]=pLong1[i][k]/dr3[i]; + pLong5[i][k]=2.0*pLong2[i][k]/dr3[i]; + pLong6[i][k]=3.0*pLong3[i][k]/dr3[i]; + } } for(k=0;ksfree(params); - params = NULL; + params = nullptr; nparams = 0; maxparam = 0; // open file on proc 0 - - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open COMB potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "COMB"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line," \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam21 = values.next_double(); + params[nparams].lam22 = values.next_double(); + params[nparams].bigb1 = values.next_double(); + params[nparams].bigb2 = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam11 = values.next_double(); + params[nparams].lam12 = values.next_double(); + params[nparams].biga1 = values.next_double(); + params[nparams].biga2 = values.next_double(); + params[nparams].plp1 = values.next_double(); + params[nparams].plp3 = values.next_double(); + params[nparams].plp6 = values.next_double(); + params[nparams].a123 = values.next_double(); + params[nparams].aconf = values.next_double(); + params[nparams].addrep = values.next_double(); + params[nparams].romigb = values.next_double(); + params[nparams].romigc = values.next_double(); + params[nparams].romigd = values.next_double(); + params[nparams].romiga = values.next_double(); + params[nparams].QL1 = values.next_double(); + params[nparams].QU1 = values.next_double(); + params[nparams].DL1 = values.next_double(); + params[nparams].DU1 = values.next_double(); + params[nparams].QL2 = values.next_double(); + params[nparams].QU2 = values.next_double(); + params[nparams].DL2 = values.next_double(); + params[nparams].DU2 = values.next_double(); + params[nparams].chi = values.next_double(); + params[nparams].dj = values.next_double(); + params[nparams].dk = values.next_double(); + params[nparams].dl = values.next_double(); + params[nparams].dm = values.next_double(); + params[nparams].esm1 = values.next_double(); + params[nparams].cmn1 = values.next_double(); + params[nparams].cml1 = values.next_double(); + params[nparams].cmn2 = values.next_double(); + params[nparams].cml2 = values.next_double(); + params[nparams].coulcut = values.next_double(); + params[nparams].hfocor = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + params[nparams].powermint = int(params[nparams].powerm); + + // parameter sanity checks + + if (params[nparams].lam11 < 0.0 || params[nparams].lam12 < 0.0 || + params[nparams].c < 0.0 || params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || + params[nparams].lam21 < 0.0 || params[nparams].lam22 < 0.0 || + params[nparams].bigb1< 0.0 || params[nparams].bigb2< 0.0 || + params[nparams].biga1< 0.0 || params[nparams].biga2< 0.0 || + params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].plp1 < 0.0 || params[nparams].plp3 < 0.0 || + params[nparams].plp6 < 0.0 || + params[nparams].a123 > 360.0 || params[nparams].aconf < 0.0 || + params[nparams].addrep < 0.0 || params[nparams].romigb < 0.0 || + params[nparams].romigc < 0.0 || params[nparams].romigd < 0.0 || + params[nparams].romiga < 0.0 || + params[nparams].QL1 > 0.0 || params[nparams].QU1 < 0.0 || + params[nparams].DL1 < 0.0 || params[nparams].DU1 > 0.0 || + params[nparams].QL2 > 0.0 || params[nparams].QU2 < 0.0 || + params[nparams].DL2 < 0.0 || params[nparams].DU2 > 0.0 || + params[nparams].chi < 0.0 || + // params[nparams].dj < 0.0 || params[nparams].dk < 0.0 || + // params[nparams].dl < 0.0 || params[nparams].dm < 0.0 || + params[nparams].esm1 < 0.0) + error->one(FLERR,"Illegal COMB parameter"); + + if (params[nparams].lam11 < params[nparams].lam21 || + params[nparams].lam12 < params[nparams].lam22 || + params[nparams].biga1< params[nparams].bigb1 || + params[nparams].biga2< params[nparams].bigb2) + error->one(FLERR,"Illegal COMB parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in COMB potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].c = atof(words[4]); - params[nparams].d = atof(words[5]); - params[nparams].h = atof(words[6]); - params[nparams].powern = atof(words[7]); - params[nparams].beta = atof(words[8]); - params[nparams].lam21 = atof(words[9]); - params[nparams].lam22 = atof(words[10]); - params[nparams].bigb1 = atof(words[11]); - params[nparams].bigb2 = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam11 = atof(words[15]); - params[nparams].lam12 = atof(words[16]); - params[nparams].biga1 = atof(words[17]); - params[nparams].biga2 = atof(words[18]); - params[nparams].plp1 = atof(words[19]); - params[nparams].plp3 = atof(words[20]); - params[nparams].plp6 = atof(words[21]); - params[nparams].a123 = atof(words[22]); - params[nparams].aconf= atof(words[23]); - params[nparams].addrep = atof(words[24]); - params[nparams].romigb = atof(words[25]); - params[nparams].romigc = atof(words[26]); - params[nparams].romigd = atof(words[27]); - params[nparams].romiga = atof(words[28]); - params[nparams].QL1 = atof(words[29]); - params[nparams].QU1 = atof(words[30]); - params[nparams].DL1 = atof(words[31]); - params[nparams].DU1 = atof(words[32]); - params[nparams].QL2 = atof(words[33]); - params[nparams].QU2 = atof(words[34]); - params[nparams].DL2 = atof(words[35]); - params[nparams].DU2 = atof(words[36]); - params[nparams].chi = atof(words[37]); - params[nparams].dj = atof(words[38]); - params[nparams].dk = atof(words[39]); - params[nparams].dl = atof(words[40]); - params[nparams].dm = atof(words[41]); - params[nparams].esm1 = atof(words[42]); - params[nparams].cmn1 = atof(words[43]); - params[nparams].cml1 = atof(words[44]); - params[nparams].cmn2 = atof(words[45]); - params[nparams].cml2 = atof(words[46]); - params[nparams].coulcut = atof(words[47]); - params[nparams].hfocor = atof(words[48]); - - params[nparams].powermint = int(params[nparams].powerm); - - // parameter sanity checks - - if (params[nparams].lam11 < 0.0 || params[nparams].lam12 < 0.0 || - params[nparams].c < 0.0 || params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || - params[nparams].lam21 < 0.0 || params[nparams].lam22 < 0.0 || - params[nparams].bigb1< 0.0 || params[nparams].bigb2< 0.0 || - params[nparams].biga1< 0.0 || params[nparams].biga2< 0.0 || - params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || - params[nparams].plp1 < 0.0 || params[nparams].plp3 < 0.0 || - params[nparams].plp6 < 0.0 || - params[nparams].a123 > 360.0 || params[nparams].aconf < 0.0 || - params[nparams].addrep < 0.0 || params[nparams].romigb < 0.0 || - params[nparams].romigc < 0.0 || params[nparams].romigd < 0.0 || - params[nparams].romiga < 0.0 || - params[nparams].QL1 > 0.0 || params[nparams].QU1 < 0.0 || - params[nparams].DL1 < 0.0 || params[nparams].DU1 > 0.0 || - params[nparams].QL2 > 0.0 || params[nparams].QU2 < 0.0 || - params[nparams].DL2 < 0.0 || params[nparams].DU2 > 0.0 || - params[nparams].chi < 0.0 || -// params[nparams].dj < 0.0 || params[nparams].dk < 0.0 || -// params[nparams].dl < 0.0 || params[nparams].dm < 0.0 || - params[nparams].esm1 < 0.0) - error->all(FLERR,"Illegal COMB parameter"); - - if (params[nparams].lam11 < params[nparams].lam21 || - params[nparams].lam12 < params[nparams].lam22 || - params[nparams].biga1< params[nparams].bigb1 || - params[nparams].biga2< params[nparams].bigb2) - error->all(FLERR,"Illegal COMB parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 19788dfab1..7a3d279033 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -38,6 +38,8 @@ class PairComb : public Pair { virtual double yasu_char(double *, int &); double enegtot; + static const int NPARAMS_PER_LINE = 49; + protected: struct Param { double lam11,lam12,lam21,lam22; diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index a79d919d64..8a010df55d 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -34,11 +34,12 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; -#define MAXLINE 1024 #define DELTA 4 #define PGDELTA 1 #define MAXNEIGH 24 @@ -312,220 +313,211 @@ double PairComb3::init_one(int i, int j) void PairComb3::read_lib() { const unsigned int MAXLIB = 1024; - int i,j,k,l,nwords,m; + int i,j,k,l,m; int ii,jj,kk,ll,mm,iii; char s[MAXLIB]; - char **words = new char*[80]; - // open libraray file on proc 0 + // open library file on proc 0 if (comm->me == 0) { const char filename[] = "lib.comb3"; FILE *fp = force->open_potential(filename); if (fp == NULL) error->one(FLERR,"Cannot open COMB3 lib.comb3 file"); - // read and store at the same time - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - ccutoff[0] = atof(words[0]); - ccutoff[1] = atof(words[1]); - ccutoff[2] = atof(words[2]); - ccutoff[3] = atof(words[3]); - ccutoff[4] = atof(words[4]); - ccutoff[5] = atof(words[5]); + try { + // read and store at the same time + utils::sfgets(FLERR, s, MAXLIB, fp, filename, error); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - ch_a[0] = atof(words[0]); - ch_a[1] = atof(words[1]); - ch_a[2] = atof(words[2]); - ch_a[3] = atof(words[3]); - ch_a[4] = atof(words[4]); - ch_a[5] = atof(words[5]); - ch_a[6] = atof(words[6]); + utils::sfgets(FLERR, s, MAXLIB, fp, filename, error); + ValueTokenizer values(s, " \t\n\r\f"); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - nsplpcn = atoi(words[0]); - nsplrad = atoi(words[1]); - nspltor = atoi(words[2]); + ccutoff[0] = values.next_double(); + ccutoff[1] = values.next_double(); + ccutoff[2] = values.next_double(); + ccutoff[3] = values.next_double(); + ccutoff[4] = values.next_double(); + ccutoff[5] = values.next_double(); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - maxx = atoi(words[0]); - maxy = atoi(words[1]); - maxz = atoi(words[2]); + utils::sfgets(FLERR, s, MAXLIB, fp, filename, error); + values = ValueTokenizer(s, " \t\n\r\f"); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - maxxc = atoi(words[0]); - maxyc = atoi(words[1]); - maxconj = atoi(words[2]); + ch_a[0] = values.next_double(); + ch_a[1] = values.next_double(); + ch_a[2] = values.next_double(); + ch_a[3] = values.next_double(); + ch_a[4] = values.next_double(); + ch_a[5] = values.next_double(); + ch_a[6] = values.next_double(); + + utils::sfgets(FLERR, s, MAXLIB, fp, filename, error); + values = ValueTokenizer(s, " \t\n\r\f"); + + nsplpcn = values.next_int(); + nsplrad = values.next_int(); + nspltor = values.next_int(); + + utils::sfgets(FLERR, s, MAXLIB, fp, filename, error); + values = ValueTokenizer(s, " \t\n\r\f"); + + maxx = values.next_int(); + maxy = values.next_int(); + maxz = values.next_int(); - for (l=0; lone(FLERR, e.what()); + } } k = 0; @@ -584,211 +576,163 @@ void PairComb3::read_lib() MPI_Bcast(&iin2[0][0],32,MPI_INT,0,world); MPI_Bcast(&iin3[0][0],192,MPI_INT,0,world); - delete [] words; } /* ---------------------------------------------------------------------- */ void PairComb3::read_file(char *file) { - int params_per_line = 74; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; - nparams = maxparam = 0; + params = nullptr; + nparams = 0; + maxparam = 0; // open file on proc 0 - - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open COMB3 potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "COMB3"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; - nwords=0; - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - // strip comment, skip line if blank + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + int ielement, jelement, kelement; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].ielementgp = values.next_int(); + params[nparams].jelementgp = values.next_int(); + params[nparams].kelementgp = values.next_int(); + params[nparams].ang_flag = values.next_int(); + params[nparams].pcn_flag = values.next_int(); + params[nparams].rad_flag = values.next_int(); + params[nparams].tor_flag = values.next_int(); + params[nparams].vdwflag = values.next_double(); + params[nparams].powerm = values.next_double(); + params[nparams].veps = values.next_double(); + params[nparams].vsig = values.next_double(); + params[nparams].paaa = values.next_double(); + params[nparams].pbbb = values.next_double(); + params[nparams].lami = values.next_double(); + params[nparams].alfi = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].QL = values.next_double(); + params[nparams].QU = values.next_double(); + params[nparams].DL = values.next_double(); + params[nparams].DU = values.next_double(); + params[nparams].qmin = values.next_double(); + params[nparams].qmax = values.next_double(); + params[nparams].chi = values.next_double(); + params[nparams].dj = values.next_double(); + params[nparams].dk = values.next_double(); + params[nparams].dl = values.next_double(); + params[nparams].esm = values.next_double(); + params[nparams].cmn1 = values.next_double(); + params[nparams].cmn2 = values.next_double(); + params[nparams].pcmn1 = values.next_double(); + params[nparams].pcmn2 = values.next_double(); + params[nparams].coulcut = values.next_double(); + params[nparams].polz = values.next_double(); + params[nparams].curl = values.next_double(); + params[nparams].curlcut1 = values.next_double(); + params[nparams].curlcut2 = values.next_double(); + params[nparams].curl0 = values.next_double(); + params[nparams].alpha1 = values.next_double(); + params[nparams].bigB1 = values.next_double(); + params[nparams].alpha2 = values.next_double(); + params[nparams].bigB2 = values.next_double(); + params[nparams].alpha3 = values.next_double(); + params[nparams].bigB3 = values.next_double(); + params[nparams].lambda = values.next_double(); + params[nparams].bigA = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].pcos6 = values.next_double(); + params[nparams].pcos5 = values.next_double(); + params[nparams].pcos4 = values.next_double(); + params[nparams].pcos3 = values.next_double(); + params[nparams].pcos2 = values.next_double(); + params[nparams].pcos1 = values.next_double(); + params[nparams].pcos0 = values.next_double(); + params[nparams].pcna = values.next_double(); + params[nparams].pcnb = values.next_double(); + params[nparams].pcnc = values.next_double(); + params[nparams].pcnd = values.next_double(); + params[nparams].p6p0 = values.next_double(); + params[nparams].p6p1 = values.next_double(); + params[nparams].p6p2 = values.next_double(); + params[nparams].p6p3 = values.next_double(); + params[nparams].p6p4 = values.next_double(); + params[nparams].p6p5 = values.next_double(); + params[nparams].p6p6 = values.next_double(); + params[nparams].ptork1 = values.next_double(); + params[nparams].ptork2 = values.next_double(); + params[nparams].addrepr = values.next_double(); + params[nparams].addrep = values.next_double(); + params[nparams].pcross = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // parameter sanity checks + + if (params[nparams].lambda < 0.0 || params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || params[nparams].alpha1 < 0.0 || + params[nparams].bigB1< 0.0 || params[nparams].bigA< 0.0 || + params[nparams].bigB2< 0.0 || params[nparams].alpha2 <0.0 || + params[nparams].bigB3< 0.0 || params[nparams].alpha3 <0.0 || + params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].powerm - params[nparams].powermint != 0.0 || + params[nparams].addrepr < 0.0 || params[nparams].powermint < 1.0 || + params[nparams].QL > 0.0 || params[nparams].QU < 0.0 || + params[nparams].DL < 0.0 || params[nparams].DU > 0.0 || + params[nparams].pcross < 0.0 || + params[nparams].esm < 0.0 || params[nparams].veps < 0.0 || + params[nparams].vsig < 0.0 || params[nparams].vdwflag < 0.0 + ) + error->one(FLERR,"Illegal COMB3 parameter"); + + nparams++; } - if (nwords != params_per_line) { - error->all(FLERR,"Incorrect format in COMB3 potential file"); - } - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((nwords <= params_per_line) - && (words[nwords++] = strtok(NULL," \t\n\r\f"))) { - continue; - } - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].ielementgp = atoi(words[3]); - params[nparams].jelementgp = atoi(words[4]); - params[nparams].kelementgp = atoi(words[5]); - params[nparams].ang_flag = atoi(words[6]); - params[nparams].pcn_flag = atoi(words[7]); - params[nparams].rad_flag = atoi(words[8]); - params[nparams].tor_flag = atoi(words[9]); - params[nparams].vdwflag = atof(words[10]); - params[nparams].powerm = atof(words[11]); - params[nparams].veps = atof(words[12]); - params[nparams].vsig = atof(words[13]); - params[nparams].paaa = atof(words[14]); - params[nparams].pbbb = atof(words[15]); - params[nparams].lami = atof(words[16]); - params[nparams].alfi = atof(words[17]); - params[nparams].powern = atof(words[18]); - params[nparams].QL = atof(words[19]); - params[nparams].QU = atof(words[20]); - params[nparams].DL = atof(words[21]); - params[nparams].DU = atof(words[22]); - params[nparams].qmin = atof(words[23]); - params[nparams].qmax = atof(words[24]); - params[nparams].chi = atof(words[25]); - params[nparams].dj = atof(words[26]); - params[nparams].dk = atof(words[27]); - params[nparams].dl = atof(words[28]); - params[nparams].esm = atof(words[29]); - params[nparams].cmn1 = atof(words[30]); - params[nparams].cmn2 = atof(words[31]); - params[nparams].pcmn1 = atof(words[32]); - params[nparams].pcmn2 = atof(words[33]); - params[nparams].coulcut = atof(words[34]); - params[nparams].polz = atof(words[35]); - params[nparams].curl = atof(words[36]); - params[nparams].curlcut1 = atof(words[37]); - params[nparams].curlcut2 = atof(words[38]); - params[nparams].curl0 = atof(words[39]); - params[nparams].alpha1 = atof(words[40]); - params[nparams].bigB1 = atof(words[41]); - params[nparams].alpha2 = atof(words[42]); - params[nparams].bigB2 = atof(words[43]); - params[nparams].alpha3 = atof(words[44]); - params[nparams].bigB3 = atof(words[45]); - params[nparams].lambda = atof(words[46]); - params[nparams].bigA = atof(words[47]); - params[nparams].beta = atof(words[48]); - params[nparams].bigr = atof(words[49]); - params[nparams].bigd = atof(words[50]); - params[nparams].pcos6 = atof(words[51]); - params[nparams].pcos5 = atof(words[52]); - params[nparams].pcos4 = atof(words[53]); - params[nparams].pcos3 = atof(words[54]); - params[nparams].pcos2 = atof(words[55]); - params[nparams].pcos1 = atof(words[56]); - params[nparams].pcos0 = atof(words[57]); - params[nparams].pcna = atof(words[58]); - params[nparams].pcnb = atof(words[59]); - params[nparams].pcnc = atof(words[60]); - params[nparams].pcnd = atof(words[61]); - params[nparams].p6p0 = atof(words[62]); - params[nparams].p6p1 = atof(words[63]); - params[nparams].p6p2 = atof(words[64]); - params[nparams].p6p3 = atof(words[65]); - params[nparams].p6p4 = atof(words[66]); - params[nparams].p6p5 = atof(words[67]); - params[nparams].p6p6 = atof(words[68]); - params[nparams].ptork1=atof(words[69]); - params[nparams].ptork2=atof(words[70]); - params[nparams].addrepr=atof(words[71]); - params[nparams].addrep=atof(words[72]); - params[nparams].pcross = atof(words[73]); - params[nparams].powermint = int(params[nparams].powerm); - - // parameter sanity checks - - if (params[nparams].lambda < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].alpha1 < 0.0 || - params[nparams].bigB1< 0.0 || params[nparams].bigA< 0.0 || - params[nparams].bigB2< 0.0 || params[nparams].alpha2 <0.0 || - params[nparams].bigB3< 0.0 || params[nparams].alpha3 <0.0 || - params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].powerm - params[nparams].powermint != 0.0 || - params[nparams].addrepr < 0.0 || params[nparams].powermint < 1.0 || - params[nparams].QL > 0.0 || params[nparams].QU < 0.0 || - params[nparams].DL < 0.0 || params[nparams].DU > 0.0 || - params[nparams].pcross < 0.0 || - params[nparams].esm < 0.0 || params[nparams].veps < 0.0 || - params[nparams].vsig < 0.0 || params[nparams].vdwflag < 0.0 - ) - error->all(FLERR,"Illegal COMB3 parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 210f843139..567859127b 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -37,8 +37,10 @@ class PairComb3 : public Pair { virtual double combqeq(double *, int &); double enegtot; - // general potential parameters + static const int NPARAMS_PER_LINE = 74; + protected: + // general potential parameters struct Param { int ielement,jelement,kelement,powermint; int ielementgp,jelementgp,kelementgp; //element group diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index a1bc6e1eb4..0013a3271d 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -29,6 +29,8 @@ #include "error.h" #include "update.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; @@ -462,54 +464,59 @@ void PairEAM::read_file(char *filename) { Funcfl *file = &funcfl[nfuncfl-1]; - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + try { + char * line = nullptr; + + reader.skip_line(); + + line = reader.next_line(2); + ValueTokenizer values(line); + values.next_int(); // ignore + file->mass = values.next_double(); + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->frho, (file->nrho+1), "pair:frho"); + memory->create(file->rhor, (file->nr+1), "pair:rhor"); + memory->create(file->zr, (file->nr+1), "pair:zr"); + + reader.next_dvector(file->nrho, &file->frho[1]); + reader.next_dvector(file->nr, &file->zr[1]); + reader.next_dvector(file->nr, &file->rhor[1]); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - int tmp,nwords; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - nwords = sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + if(comm->me != 0) { + memory->create(file->frho, (file->nrho+1), "pair:frho"); + memory->create(file->rhor, (file->nr+1), "pair:rhor"); + memory->create(file->zr, (file->nr+1), "pair:zr"); } - MPI_Bcast(&nwords,1,MPI_INT,0,world); - MPI_Bcast(&file->mass,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); - - if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->all(FLERR,"Invalid EAM potential file"); - - memory->create(file->frho,(file->nrho+1),"pair:frho"); - memory->create(file->rhor,(file->nr+1),"pair:rhor"); - memory->create(file->zr,(file->nr+1),"pair:zr"); - - if (me == 0) grab(fptr,file->nrho,&file->frho[1]); - MPI_Bcast(&file->frho[1],file->nrho,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nr,&file->zr[1]); - MPI_Bcast(&file->zr[1],file->nr,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nr,&file->rhor[1]); - MPI_Bcast(&file->rhor[1],file->nr,MPI_DOUBLE,0,world); - - if (me == 0) fclose(fptr); + MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world); } /* ---------------------------------------------------------------------- @@ -782,26 +789,6 @@ void PairEAM::interpolate(int n, double delta, double *f, double **spline) } } -/* ---------------------------------------------------------------------- - grab n values from file fp and put them in list - values can be several to a line - only called by proc 0 -------------------------------------------------------------------------- */ - -void PairEAM::grab(FILE *fptr, int n, double *list) -{ - char *ptr; - char line[MAXLINE]; - - int i = 0; - while (i < n) { - utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); - ptr = strtok(line," \t\n\r\f"); - if (ptr) list[i++] = atof(ptr); - while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr); - } -} - /* ---------------------------------------------------------------------- */ double PairEAM::single(int i, int j, int itype, int jtype, diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index d98dba1e66..ed525a471c 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -107,7 +107,6 @@ class PairEAM : public Pair { virtual void allocate(); virtual void array2spline(); void interpolate(int, double, double *, double **); - void grab(FILE *, int, double *); virtual void read_file(char *); virtual void file2array(); diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index a9622f9e07..65ed9b7d2f 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -24,11 +24,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp) @@ -61,7 +61,7 @@ void PairEAMAlloy::coeff(int narg, char **arg) if (setfl) { for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; delete [] setfl->elements; - delete [] setfl->mass; + memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -117,98 +117,112 @@ void PairEAMAlloy::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + reader.next_dvector(file->nr, &file->rhor[i][1]); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - nwords = sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&nwords,1,MPI_INT,0,world); - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->all(FLERR,"Invalid EAM potential file"); - - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index 28004eae7f..099ffd77cd 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -28,6 +28,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "tokenizer.h" using namespace LAMMPS_NS; @@ -512,16 +513,20 @@ void PairEAMCD::read_h_coeff(char *filename) while(fgets(nextline, MAXLINE, fptr) != NULL) { strcpy(line, nextline); } - char* ptr = strtok(line, " \t\n\r\f"); - int degree = atoi(ptr); + + ValueTokenizer values(line, " \t\n\r\f"); + int degree = values.next_int(); nhcoeff = degree+1; + + if (values.count() != nhcoeff + 1 || nhcoeff < 1) + error->one(FLERR, "Failed to read h(x) function coefficients in EAM file."); + hcoeff = new double[nhcoeff]; + int i = 0; - while((ptr = strtok(NULL," \t\n\r\f")) != NULL && i < nhcoeff) { - hcoeff[i++] = atof(ptr); + while(values.has_next()) { + hcoeff[i++] = values.next_double(); } - if (i != nhcoeff || nhcoeff < 1) - error->one(FLERR,"Failed to read h(x) function coefficients from EAM file."); // Close the potential file. diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index c91e7b5298..fe4fa95268 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -24,11 +24,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp) @@ -61,7 +61,7 @@ void PairEAMFS::coeff(int narg, char **arg) if (fs) { for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i]; delete [] fs->elements; - delete [] fs->mass; + memory->destroy(fs->mass); memory->destroy(fs->frho); memory->destroy(fs->rhor); memory->destroy(fs->z2r); @@ -117,103 +117,118 @@ void PairEAMFS::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(file->nr, &file->rhor[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - nwords = sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&nwords,1,MPI_INT,0,world); - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->all(FLERR,"Invalid EAM potential file"); - - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index dc1c7fa019..6b668eeade 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -27,11 +27,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp) @@ -451,20 +451,6 @@ double PairEIM::init_one(int i, int j) void PairEIM::read_file(char *filename) { - // open potential file - - int me = comm->me; - FILE *fptr; - - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EIM potential file %s",filename); - error->one(FLERR,str); - } - } - int npair = nelements*(nelements+1)/2; setfl->ielement = new int[nelements]; setfl->mass = new double[nelements]; @@ -488,52 +474,55 @@ void PairEIM::read_file(char *filename) setfl->rs = new double[npair]; setfl->tp = new int[npair]; - if (me == 0) - if (!grabglobal(fptr)) - error->one(FLERR,"Could not grab global entry from EIM potential file"); - MPI_Bcast(&setfl->division,1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rbig,1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rsmall,1,MPI_DOUBLE,0,world); + // read potential file + if( comm->me == 0) { + EIMPotentialFileReader reader(lmp, filename); - for (int i = 0; i < nelements; i++) { - if (me == 0) - if (!grabsingle(fptr,i)) - error->one(FLERR,"Could not grab element entry from EIM potential file"); - MPI_Bcast(&setfl->ielement[i],1,MPI_INT,0,world); - MPI_Bcast(&setfl->mass[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->negativity[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->ra[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->ri[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Ec[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->q0[i],1,MPI_DOUBLE,0,world); - } + reader.get_global(setfl); - for (int i = 0; i < nelements; i++) { - for (int j = i; j < nelements; j++) { - int ij; - if (i == j) ij = i; - else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j; - else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i; - if (me == 0) - if (grabpair(fptr,i,j) == 0) - error->one(FLERR,"Could not grab pair entry from EIM potential file"); - MPI_Bcast(&setfl->rcutphiA[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rcutphiR[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Eb[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->r0[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->alpha[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->beta[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rcutq[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Asigma[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rq[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rcutsigma[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Ac[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->zeta[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rs[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->tp[ij],1,MPI_INT,0,world); + for (int i = 0; i < nelements; i++) { + reader.get_element(setfl, i, elements[i]); + } + + for (int i = 0; i < nelements; i++) { + for (int j = i; j < nelements; j++) { + int ij; + if (i == j) ij = i; + else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j; + else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i; + reader.get_pair(setfl, ij, elements[i], elements[j]); + } } } + // broadcast potential information to other procs + MPI_Bcast(&setfl->division, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&setfl->rbig, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&setfl->rsmall, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(setfl->ielement, nelements, MPI_INT, 0, world); + MPI_Bcast(setfl->mass, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->negativity, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->ra, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->ri, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Ec, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->q0, nelements, MPI_DOUBLE, 0, world); + + MPI_Bcast(setfl->rcutphiA, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rcutphiR, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Eb, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->r0, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->alpha, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->beta, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rcutq, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Asigma, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rq, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rcutsigma, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Ac, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->zeta, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rs, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->tp, npair, MPI_INT, 0, world); + setfl->nr = 5000; setfl->cut = 0.0; for (int i = 0; i < npair; i++) { @@ -602,10 +591,6 @@ void PairEIM::read_file(char *filename) } } } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- @@ -879,114 +864,6 @@ void PairEIM::interpolate(int n, double delta, double *f, } } -/* ---------------------------------------------------------------------- - grab global line from file and store info in setfl - return 0 if error -------------------------------------------------------------------------- */ - -int PairEIM::grabglobal(FILE *fptr) -{ - char line[MAXLINE]; - - char *pch = NULL, *data = NULL; - while (pch == NULL) { - if (fgets(line,MAXLINE,fptr) == NULL) break; - pch = strstr(line,"global"); - if (pch != NULL) { - data = strtok (line," \t\n\r\f"); - data = strtok (NULL,"?"); - sscanf(data,"%lg %lg %lg",&setfl->division,&setfl->rbig,&setfl->rsmall); - } - } - if (pch == NULL) return 0; - return 1; -} - -/* ---------------------------------------------------------------------- - grab elemental line from file and store info in setfl - return 0 if error -------------------------------------------------------------------------- */ - -int PairEIM::grabsingle(FILE *fptr, int i) -{ - char line[MAXLINE]; - - rewind(fptr); - - char *pch1 = NULL, *pch2 = NULL, *data = NULL; - while (pch1 == NULL || pch2 == NULL) { - if (fgets(line,MAXLINE,fptr) == NULL) break; - pch1 = strtok (line," \t\n\r\f"); - pch1 = strstr(pch1,"element:"); - if (pch1 != NULL) { - pch2 = strtok(NULL, " \t\n\r\f"); - if (pch2 != NULL) { - data = strtok (NULL, "?"); - if (strcmp(pch2,elements[i]) == 0) { - sscanf(data,"%d %lg %lg %lg %lg %lg %lg",&setfl->ielement[i], - &setfl->mass[i],&setfl->negativity[i],&setfl->ra[i], - &setfl->ri[i],&setfl->Ec[i],&setfl->q0[i]); - } else pch2 = NULL; - } - } - } - if (pch1 == NULL || pch2 == NULL) return 0; - return 1; -} - -/* ---------------------------------------------------------------------- - grab pair line from file and store info in setfl - return 0 if error -------------------------------------------------------------------------- */ - -int PairEIM::grabpair(FILE *fptr, int i, int j) -{ - char line[MAXLINE]; - - rewind(fptr); - - int ij; - if (i == j) ij = i; - else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j; - else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i; - - char *pch1 = NULL, *pch2 = NULL, *pch3 = NULL, *data = NULL; - while (pch1 == NULL || pch2 == NULL || pch3 == NULL) { - if (fgets(line,MAXLINE,fptr) == NULL) break; - pch1 = strtok (line," \t\n\r\f"); - pch1 = strstr(pch1,"pair:"); - if (pch1 != NULL) { - pch2 = strtok (NULL, " \t\n\r\f"); - if (pch2 != NULL) pch3 = strtok (NULL, " \t\n\r\f"); - if (pch3 != NULL) data = strtok (NULL, "?"); - if ((pch2 != NULL) && (pch3 != NULL)) { - if ((strcmp(pch2,elements[i]) == 0 && - strcmp(pch3,elements[j]) == 0) || - (strcmp(pch2,elements[j]) == 0 && - strcmp(pch3,elements[i]) == 0)) { - sscanf(data,"%lg %lg %lg %lg %lg", - &setfl->rcutphiA[ij],&setfl->rcutphiR[ij], - &setfl->Eb[ij],&setfl->r0[ij],&setfl->alpha[ij]); - utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); - sscanf(line,"%lg %lg %lg %lg %lg", - &setfl->beta[ij],&setfl->rcutq[ij],&setfl->Asigma[ij], - &setfl->rq[ij],&setfl->rcutsigma[ij]); - utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); - sscanf(line,"%lg %lg %lg %d", - &setfl->Ac[ij],&setfl->zeta[ij],&setfl->rs[ij], - &setfl->tp[ij]); - } else { - pch1 = NULL; - pch2 = NULL; - pch3 = NULL; - } - } - } - } - if (pch1 == NULL || pch2 == NULL || pch3 == NULL) return 0; - return 1; -} - /* ---------------------------------------------------------------------- cutoff function ------------------------------------------------------------------------- */ @@ -1171,3 +1048,221 @@ double PairEIM::memory_usage() bytes += 2 * nmax * sizeof(double); return bytes; } + +EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS * lmp, const std::string & filename) : + Pointers(lmp), filename(filename) +{ + if (comm->me != 0) { + error->one(FLERR, "EIMPotentialFileReader should only be called by proc 0!"); + } + + FILE * fp = force->open_potential(filename.c_str()); + + if (fp == NULL) { + char str[128]; + snprintf(str, 128, "cannot open EIM potential file %s", filename.c_str()); + error->one(FLERR, str); + } + + parse(fp); + + fclose(fp); +} + +std::pair EIMPotentialFileReader::get_pair(const std::string & a, const std::string & b) { + if (a < b) { + return std::make_pair(a, b); + } + return std::make_pair(b, a); +} + +char * EIMPotentialFileReader::next_line(FILE * fp) { + // concatenate lines if they end with '&' + // strip comments after '#' + int n = 0; + int nwords = 0; + bool concat = false; + + char *ptr = fgets(line, MAXLINE, fp); + + if (ptr == nullptr) { + // EOF + return nullptr; + } + + // strip comment + if ((ptr = strchr(line, '#'))) *ptr = '\0'; + + // strip ampersand + if ((ptr = strrchr(line, '&'))) { + concat = true; + *ptr = '\0'; + } + + nwords = utils::count_words(line); + + if (nwords > 0) { + n = strlen(line); + } + + while(n == 0 || concat) { + char *ptr = fgets(&line[n], MAXLINE - n, fp); + + if (ptr == nullptr) { + // EOF + return line; + } + + // strip comment + if ((ptr = strchr(line, '#'))) *ptr = '\0'; + + // strip ampersand + if ((ptr = strrchr(line, '&'))) { + concat = true; + *ptr = '\0'; + } else { + concat = false; + } + + nwords = utils::count_words(line); + + // skip line if blank + if (nwords > 0) { + n = strlen(line); + } + } + + return line; +} + +void EIMPotentialFileReader::parse(FILE * fp) +{ + char * line = nullptr; + bool found_global = false; + + while((line = next_line(fp))) { + ValueTokenizer values(line, " \t\r\n\f"); + std::string type = values.next_string(); + + if (type == "global:") { + if (values.count() != 4) { + error->one(FLERR, "Invalid global line in EIM potential file"); + } + + division = values.next_double(); + rbig = values.next_double(); + rsmall = values.next_double(); + + found_global = true; + } else if (type == "element:") { + if (values.count() != 9) { + error->one(FLERR, "Invalid element line in EIM potential file"); + } + + std::string name = values.next_string(); + + ElementData data; + data.ielement = values.next_int(); + data.mass = values.next_double(); + data.negativity = values.next_double(); + data.ra = values.next_double(); + data.ri = values.next_double(); + data.Ec = values.next_double(); + data.q0 = values.next_double(); + + if (elements.find(name) == elements.end()) { + elements[name] = data; + } else { + error->one(FLERR, "Duplicate pair line in EIM potential file"); + } + + } else if (type == "pair:") { + if (values.count() != 17) { + error->one(FLERR, "Invalid element line in EIM potential file"); + } + + std::string elementA = values.next_string(); + std::string elementB = values.next_string(); + + PairData data; + data.rcutphiA = values.next_double(); + data.rcutphiR = values.next_double(); + data.Eb = values.next_double(); + data.r0 = values.next_double(); + data.alpha = values.next_double(); + data.beta = values.next_double(); + data.rcutq = values.next_double(); + data.Asigma = values.next_double(); + data.rq = values.next_double(); + data.rcutsigma = values.next_double(); + data.Ac = values.next_double(); + data.zeta = values.next_double(); + data.rs = values.next_double(); + + // should be next_int, but since existing potential files have 1.0000e+00 format + // we're doing this instead to keep compatibility + data.tp = (int)values.next_double(); + + auto p = get_pair(elementA, elementB); + + if (pairs.find(p) == pairs.end()) { + pairs[p] = data; + } else { + error->one(FLERR, "Duplicate pair line in EIM potential file"); + } + } + } + + if (!found_global) { + error->one(FLERR, "Missing global line in EIM potential file"); + } +} + +void EIMPotentialFileReader::get_global(PairEIM::Setfl * setfl) { + setfl->division = division; + setfl->rbig = rbig; + setfl->rsmall = rsmall; +} + +void EIMPotentialFileReader::get_element(PairEIM::Setfl * setfl, int i, const std::string & name) { + if (elements.find(name) == elements.end()) { + char str[128]; + snprintf(str, 128, "Element %s not defined in EIM potential file", name.c_str()); + error->one(FLERR, str); + } + + ElementData & data = elements[name]; + setfl->ielement[i] = data.ielement; + setfl->mass[i] = data.mass; + setfl->negativity[i] = data.negativity; + setfl->ra[i] = data.ra; + setfl->ri[i] = data.ri; + setfl->Ec[i] = data.Ec; + setfl->q0[i] = data.q0; +} + +void EIMPotentialFileReader::get_pair(PairEIM::Setfl * setfl, int ij, const std::string & elemA, const std::string & elemB) { + auto p = get_pair(elemA, elemB); + + if (pairs.find(p) == pairs.end()) { + char str[128]; + snprintf(str, 128, "Pair (%s, %s) not defined in EIM potential file", elemA.c_str(), elemB.c_str()); + error->one(FLERR, str); + } + + PairData & data = pairs[p]; + setfl->rcutphiA[ij] = data.rcutphiA; + setfl->rcutphiR[ij] = data.rcutphiR; + setfl->Eb[ij] = data.Eb; + setfl->r0[ij] = data.r0; + setfl->alpha[ij] = data.alpha; + setfl->beta[ij] = data.beta; + setfl->rcutq[ij] = data.rcutq; + setfl->Asigma[ij] = data.Asigma; + setfl->rq[ij] = data.rq; + setfl->rcutsigma[ij] = data.rcutsigma; + setfl->Ac[ij] = data.Ac; + setfl->zeta[ij] = data.zeta; + setfl->rs[ij] = data.rs; + setfl->tp[ij] = data.tp; +} diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index f9fb2d5a77..986db52453 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -21,6 +21,8 @@ PairStyle(eim,PairEIM) #define LMP_PAIR_EIM_H #include "pair.h" +#include +#include namespace LAMMPS_NS { @@ -40,16 +42,6 @@ class PairEIM : public Pair { void unpack_reverse_comm(int, int *, double *); double memory_usage(); - protected: - double **cutforcesq,cutmax; - int nmax; - double *rho,*fp; - int rhofp; - int *map; // which element each atom type maps to - - int nelements; // # of elements to read from potential file - char **elements; // element names - struct Setfl { double division,rbig,rsmall; int nr; @@ -62,6 +54,17 @@ class PairEIM : public Pair { double ***Fij,***Gij,***phiij; double **cuts; }; + + protected: + double **cutforcesq,cutmax; + int nmax; + double *rho,*fp; + int rhofp; + int *map; // which element each atom type maps to + + int nelements; // # of elements to read from potential file + char **elements; // element names + Setfl *setfl; // potentials as array data @@ -80,9 +83,6 @@ class PairEIM : public Pair { void allocate(); void array2spline(); void interpolate(int, double, double *, double **, double); - int grabglobal(FILE *); - int grabsingle(FILE *, int); - int grabpair(FILE *, int, int); double funccutoff(double, double, double); double funcphi(int, int, double); @@ -94,6 +94,59 @@ class PairEIM : public Pair { void file2array(); }; +class EIMPotentialFileReader : protected Pointers { + std::string filename; + static const int MAXLINE = 1024; + char line[MAXLINE]; + + void parse(FILE * fp); + char * next_line(FILE * fp); + std::pair get_pair(const std::string & a, const std::string & b); + +public: + EIMPotentialFileReader(class LAMMPS* lmp, const std::string & filename); + + void get_global(PairEIM::Setfl * setfl); + void get_element(PairEIM::Setfl * setfl, int i, const std::string & name); + void get_pair(PairEIM::Setfl * setfl, int ij, const std::string & elemA, const std::string & elemB); + +private: + // potential parameters + double division; + double rbig; + double rsmall; + + struct ElementData { + int ielement; + double mass; + double negativity; + double ra; + double ri; + double Ec; + double q0; + }; + + struct PairData { + double rcutphiA; + double rcutphiR; + double Eb; + double r0; + double alpha; + double beta; + double rcutq; + double Asigma; + double rq; + double rcutsigma; + double Ac; + double zeta; + double rs; + int tp; + }; + + std::map elements; + std::map, PairData> pairs; +}; + } #endif diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 667311812b..ba6ceac3b2 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -29,13 +29,15 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace MathConst; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -366,138 +368,93 @@ double PairGW::init_one(int i, int j) void PairGW::read_file(char *file) { - int params_per_line = 17; - char **words = new char*[params_per_line+1]; - memory->sfree(params); params = NULL; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open GW potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "GW"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].gamma < 0.0) + error->one(FLERR,"Illegal GW parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in GW potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || - params[nparams].gamma < 0.0) - error->all(FLERR,"Illegal GW parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index ae15b7d275..77ff5c0399 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -34,6 +34,8 @@ class PairGW : public Pair { void init_style(); double init_one(int, int); + static const int NPARAMS_PER_LINE = 17; + protected: struct Param { double lam1,lam2,lam3; diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index d39bf53b99..f6eafb4fac 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -27,6 +27,9 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" using namespace LAMMPS_NS; @@ -60,146 +63,101 @@ PairGWZBL::PairGWZBL(LAMMPS *lmp) : PairGW(lmp) void PairGWZBL::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); params = NULL; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open GW potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "GW/ZBL"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].Z_i = values.next_double(); + params[nparams].Z_j = values.next_double(); + params[nparams].ZBLcut = values.next_double(); + params[nparams].ZBLexpscale = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if ( + params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || + params[nparams].d < 0.0 || params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].gamma < 0.0 || + params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) + error->one(FLERR,"Illegal GW parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in GW potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - params[nparams].Z_i = atof(words[17]); - params[nparams].Z_j = atof(words[18]); - params[nparams].ZBLcut = atof(words[19]); - params[nparams].ZBLexpscale = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if ( - params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || - params[nparams].d < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || - params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) - error->all(FLERR,"Illegal GW parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index 62b3f9a43f..95129c4eb8 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -29,6 +29,8 @@ class PairGWZBL : public PairGW { PairGWZBL(class LAMMPS *); ~PairGWZBL() {} + static const int NPARAMS_PER_LINE = 21; + private: double global_a_0; // Bohr radius for Coulomb repulsion double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 92456790cc..a7be1ef2d4 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -29,10 +29,12 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 #define SMALL 0.001 #define PI 3.141592653589793238462643383279 @@ -282,117 +284,73 @@ double PairNb3bHarmonic::init_one(int i, int j) void PairNb3bHarmonic::read_file(char *file) { - int params_per_line = 6; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp = NULL; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open nb3b/harmonic potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "nb3b/harmonic"); + char * line; - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].k_theta = values.next_double(); + params[nparams].theta0 = values.next_double(); + params[nparams].cutoff = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 || + params[nparams].cutoff < 0.0) + error->one(FLERR,"Illegal nb3b/harmonic parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in nb3b/harmonic potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].k_theta = atof(words[3]); - params[nparams].theta0 = atof(words[4]); - params[nparams].cutoff = atof(words[5]); - - if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 || - params[nparams].cutoff < 0.0) - error->all(FLERR,"Illegal nb3b/harmonic parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 75a378e35b..0267b6d0e2 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -34,6 +34,8 @@ class PairNb3bHarmonic : public Pair { double init_one(int, int); void init_style(); + static const int NPARAMS_PER_LINE = 6; + protected: struct Param { double k_theta, theta0, cutoff; diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 7d4eb06d3c..8a4a169e85 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -30,6 +30,8 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; @@ -562,108 +564,101 @@ double PairPolymorphic::init_one(int i, int j) void PairPolymorphic::read_file(char *file) { - char line[MAXLINE],*ptr; - int n; + PotentialFileReader * reader = nullptr; - // open file on proc 0 - FILE *fp=NULL; + // read potential if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open polymorphic potential file %s",file); - error->one(FLERR,str); - } - // move past comments to first data line - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - while (line == strchr(line,'#')) utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; - } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = strtok(line," \t\n\r\f"); // 1st line, 1st token - int ntypes = atoi(ptr); - if (ntypes != nelements) - error->all(FLERR,"Incorrect number of elements in potential file"); - match = new int[nelements]; - ptr = strtok(NULL," \t\n\r\f"); // 1st line, 2nd token - eta = atoi(ptr); + try { + reader = new PotentialFileReader(lmp, file, "polymorphic"); - // map the elements in the potential file to LAMMPS atom types - for (int i = 0; i < nelements; i++) { - if (comm->me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; + char * line = reader->next_line(2); + ValueTokenizer values(line); + + int ntypes = values.next_int(); + + if (ntypes != nelements) + error->one(FLERR,"Incorrect number of elements in potential file"); + + eta = values.next_int(); + + // map the elements in the potential file to LAMMPS atom types + match = new int[nelements]; + + for (int i = 0; i < nelements; i++) { + line = reader->next_line(3); + values = ValueTokenizer(line); + values.next_double(); // atomic number + values.next_double(); // atomic mass + std::string name = values.next_string(); + + int j; + for (j = 0; j < nelements; j++) { + if (name == elements[j]) break; + } + if (j == nelements) error->one(FLERR,"Element not defined in potential file"); + match[i] = j; + } + + // sizes + // Note: the format of this line has changed between the + // 2015-06-06 and 2015-12-09 versions of the pair style. + line = reader->next_line(4); + try { + values = ValueTokenizer(line); + nr = ng = nx = 0; + nr = values.next_int(); + ng = values.next_int(); + nx = values.next_int(); + maxX = values.next_double(); + + if ((ng == 0) || (nr == 0) || (nx == 0)) + error->one(FLERR,"Error reading potential file header"); + } catch (TokenizerException & e) { + error->one(FLERR,"Potential file incompatible with this pair style version"); + } + + // cutoffs + npair = nelements*(nelements+1)/2; + ntriple = nelements*nelements*nelements; + pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters"); + tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters"); + + for (int i = 0; i < npair; i++) { + PairParameters & p = pairParameters[i]; + line = reader->next_line(2); + values = ValueTokenizer(line); + p.cut = values.next_double(); + p.cutsq = p.cut*p.cut; + p.xi = values.next_double(); + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = strtok(line," \t\n\r\f"); // 1st token - ptr = strtok(NULL," \t\n\r\f"); // 2st token - ptr = strtok(NULL," \t\n\r\f"); // 3st token - int j; - for (j = 0; j < nelements; j++) { - if (strcmp(ptr,elements[j]) == 0) break; - } - if (j == nelements) - error->all(FLERR,"Element not defined in potential file"); - match[i] = j; - } - // sizes - if (comm->me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; } - // Note: the format of this line has changed between the - // 2015-06-06 and 2015-12-09 versions of the pair style. + MPI_Bcast(&nr, 1, MPI_INT, 0, world); + MPI_Bcast(&ng, 1, MPI_INT, 0, world); + MPI_Bcast(&nx, 1, MPI_INT, 0, world); + MPI_Bcast(&maxX, 1, MPI_DOUBLE, 0, world); - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - nr = ng = nx = 0; - ptr = strtok(line," \t\n\r\f"); // 1st token - if (ptr) nr = atoi(ptr); - ptr = strtok(NULL," \t\n\r\f"); // 2nd token - if (ptr) ng = atoi(ptr); - ptr = strtok(NULL," \t\n\r\f"); // 3rd token - if (ptr) nx = atoi(ptr); - ptr = strtok(NULL," \t\n\r\f"); // 4th token - if (ptr) maxX = atof(ptr); - if (ptr == NULL) - error->all(FLERR,"Potential file incompatible with this pair style version"); - if ((ng == 0) || (nr == 0) || (nx == 0)) - error->all(FLERR,"Error reading potential file header"); + MPI_Bcast(&npair, 1, MPI_INT, 0, world); + MPI_Bcast(&ntriple, 1, MPI_INT, 0, world); - npair = nelements*(nelements+1)/2; - ntriple = nelements*nelements*nelements; - pairParameters = (PairParameters*) - memory->srealloc(pairParameters,npair*sizeof(PairParameters), - "pair:pairParameters"); - tripletParameters = (TripletParameters*) - memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), - "pair:tripletParameters"); - - // cutoffs - for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; - } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = strtok(line," \t\n\r\f"); // 1st token - p.cut = atof(ptr); - p.cutsq = p.cut*p.cut; - ptr = strtok(NULL," \t\n\r\f"); // 2nd token - p.xi = atof(ptr); + if(comm->me != 0) { + match = new int[nelements]; + pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters"); + tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters"); } + MPI_Bcast(match, nelements, MPI_INT, 0, world); + MPI_Bcast(pairParameters, npair*sizeof(PairParameters), MPI_BYTE, 0, world); + // start reading tabular functions double * singletable = new double[nr]; for (int i = 0; i < npair; i++) { // U PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(nr, singletable); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.U = new tabularFunction(nr,0.0,p.cut); @@ -672,7 +667,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { // V PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(nr, singletable); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.V = new tabularFunction(nr,0.0,p.cut); @@ -681,7 +676,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { // W PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(nr, singletable); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.W = new tabularFunction(nr,0.0,p.cut); @@ -698,7 +693,7 @@ void PairPolymorphic::read_file(char *file) if (eta != 3) { for (int j = 0; j < nelements; j++) { // P if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(nr, singletable); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); for (int i = 0; i < nelements; i++) { @@ -710,7 +705,7 @@ void PairPolymorphic::read_file(char *file) for (int j = 0; j < nelements-1; j++) { // P for (int k = j+1; k < nelements; k++) { if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(nr, singletable); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); for (int i = 0; i < nelements; i++) { @@ -728,7 +723,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < ntriple; i++) { // P TripletParameters & p = tripletParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(nr, singletable); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.P = new tabularFunction(nr,-cutmax,cutmax); @@ -740,7 +735,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < ntriple; i++) { // G TripletParameters & p = tripletParameters[i]; if (comm->me == 0) { - grab(fp,ng,singletable); + reader->next_dvector(ng, singletable); } MPI_Bcast(singletable,ng,MPI_DOUBLE,0,world); p.G = new tabularFunction(ng,-1.0,1.0); @@ -751,7 +746,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { // F PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nx,singletable); + reader->next_dvector(nx, singletable); } MPI_Bcast(singletable,nx,MPI_DOUBLE,0,world); p.F = new tabularFunction(nx,0.0,maxX); @@ -759,7 +754,7 @@ void PairPolymorphic::read_file(char *file) } delete[] singletable; if (comm->me == 0) { - fclose(fp); + delete reader; } // recalculate cutoffs of all params @@ -905,27 +900,6 @@ void PairPolymorphic::costheta_d(double *rij_hat, double rij, vec3_scale(-1.0,dri,dri); } -/* ---------------------------------------------------------------------- - * grab n values from file fp and put them in list - * values can be several to a line - * only called by proc 0 - * ------------------------------------------------------------------------- */ - -void PairPolymorphic::grab(FILE *fp, int n, double *list) -{ - char *ptr; - char line[MAXLINE]; - - int i = 0; - while (i < n) { - utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); - ptr = strtok(line," \t\n\r\f"); - list[i++] = atof(ptr); - while ((ptr = strtok(NULL," \t\n\r\f"))) - list[i++] = atof(ptr); - } -} - /* ---------------------------------------------------------------------- */ void PairPolymorphic::write_tables(int npts) diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 744e7b402c..b4ff169b76 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -304,7 +304,6 @@ class PairPolymorphic : public Pair { int *match; void allocate(); - void grab(FILE *, int, double *); virtual void read_file(char *); void setup_params(); diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index f1d1a6fa9f..5956431b4e 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -28,10 +28,12 @@ #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -346,128 +348,84 @@ double PairSW::init_one(int i, int j) void PairSW::read_file(char *file) { - int params_per_line = 14; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Stillinger-Weber potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Stillinger-Weber"); + char * line; - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].epsilon = values.next_double(); + params[nparams].sigma = values.next_double(); + params[nparams].littlea = values.next_double(); + params[nparams].lambda = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].costheta = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].powerp = values.next_double(); + params[nparams].powerq = values.next_double(); + params[nparams].tol = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || + params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || + params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || + params[nparams].powerq < 0.0 || params[nparams].tol < 0.0) + error->one(FLERR,"Illegal Stillinger-Weber parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Stillinger-Weber potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].epsilon = atof(words[3]); - params[nparams].sigma = atof(words[4]); - params[nparams].littlea = atof(words[5]); - params[nparams].lambda = atof(words[6]); - params[nparams].gamma = atof(words[7]); - params[nparams].costheta = atof(words[8]); - params[nparams].biga = atof(words[9]); - params[nparams].bigb = atof(words[10]); - params[nparams].powerp = atof(words[11]); - params[nparams].powerq = atof(words[12]); - params[nparams].tol = atof(words[13]); - - if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || - params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || - params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || - params[nparams].powerq < 0.0 || params[nparams].tol < 0.0) - error->all(FLERR,"Illegal Stillinger-Weber parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 8d921a26e8..b3ecebe3b9 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -34,6 +34,9 @@ class PairSW : public Pair { virtual double init_one(int, int); virtual void init_style(); + static const int NPARAMS_PER_LINE = 14; + + protected: struct Param { double epsilon,sigma; double littlea,lambda,gamma,costheta; @@ -46,7 +49,6 @@ class PairSW : public Pair { int ielement,jelement,kelement; }; - protected: double cutmax; // max cutoff for all elements int nelements; // # of unique elements char **elements; // names of unique elements diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 5f53760e71..3b9de81992 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -28,6 +28,9 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" #include "math_special.h" @@ -36,7 +39,6 @@ using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -391,144 +393,100 @@ double PairTersoff::init_one(int i, int j) void PairTersoff::read_file(char *file) { - int params_per_line = 17; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || + params[nparams].gamma < 0.0) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || - params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) || - params[nparams].gamma < 0.0) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ @@ -566,10 +524,14 @@ void PairTersoff::setup_params() params[m].cut = params[m].bigr + params[m].bigd; params[m].cutsq = params[m].cut*params[m].cut; - params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); - params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); - params[m].c3 = 1.0/params[m].c2; - params[m].c4 = 1.0/params[m].c1; + if (params[m].powern > 0.0) { + params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); + params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); + params[m].c3 = 1.0/params[m].c2; + params[m].c4 = 1.0/params[m].c1; + } else { + params[m].c1 = params[m].c2 = params[m].c3 = params[m].c4 = 0.0; + } } // set cutmax to max of all params diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 83ac73d5b8..8ebbc83544 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -34,7 +34,10 @@ class PairTersoff : public Pair { virtual void init_style(); double init_one(int, int); + static const int NPARAMS_PER_LINE = 17; + protected: + struct Param { double lam1,lam2,lam3; double c,d,h; diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 9d4bdb7fd0..18a58ae5b4 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -28,12 +28,14 @@ #include "math_special.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -44,145 +46,101 @@ PairTersoffMOD::PairTersoffMOD(LAMMPS *lmp) : PairTersoff(lmp) {} void PairTersoffMOD::read_file(char *file) { - int params_per_line = 20; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powern_del = values.next_double(); + params[nparams].c1 = values.next_double(); + params[nparams].c2 = values.next_double(); + params[nparams].c3 = values.next_double(); + params[nparams].c4 = values.next_double(); + params[nparams].c5 = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) + ) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].lam3 = atof(words[4]); - params[nparams].h = atof(words[5]); - params[nparams].powern = atof(words[6]); - params[nparams].beta = atof(words[7]); - params[nparams].lam2 = atof(words[8]); - params[nparams].bigb = atof(words[9]); - params[nparams].bigr = atof(words[10]); - params[nparams].bigd = atof(words[11]); - params[nparams].lam1 = atof(words[12]); - params[nparams].biga = atof(words[13]); - params[nparams].powern_del = atof(words[14]); - params[nparams].c1 = atof(words[15]); - params[nparams].c2 = atof(words[16]); - params[nparams].c3 = atof(words[17]); - params[nparams].c4 = atof(words[18]); - params[nparams].c5 = atof(words[19]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) - ) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ @@ -220,8 +178,10 @@ void PairTersoffMOD::setup_params() params[m].cut = params[m].bigr + params[m].bigd; params[m].cutsq = params[m].cut*params[m].cut; - params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern); - params[m].ca4 = 1.0/params[m].ca1; + if (params[m].powern > 0.0) { + params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern); + params[m].ca4 = 1.0/params[m].ca1; + } else params[m].ca1 = params[m].ca4 = 0.0; } // set cutmax to max of all params diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 162603bc5c..2cdbae9518 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -30,6 +30,8 @@ class PairTersoffMOD : public PairTersoff { PairTersoffMOD(class LAMMPS *); ~PairTersoffMOD() {} + static const int NPARAMS_PER_LINE = 20; + protected: virtual void read_file(char *); virtual void setup_params(); diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index 6c2c4f4e7a..2ccd31bad2 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -25,157 +25,115 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ void PairTersoffMODC::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powern_del = values.next_double(); + params[nparams].c1 = values.next_double(); + params[nparams].c2 = values.next_double(); + params[nparams].c3 = values.next_double(); + params[nparams].c4 = values.next_double(); + params[nparams].c5 = values.next_double(); + params[nparams].c0 = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if ( + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) + ) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].lam3 = atof(words[4]); - params[nparams].h = atof(words[5]); - params[nparams].powern = atof(words[6]); - params[nparams].beta = atof(words[7]); - params[nparams].lam2 = atof(words[8]); - params[nparams].bigb = atof(words[9]); - params[nparams].bigr = atof(words[10]); - params[nparams].bigd = atof(words[11]); - params[nparams].lam1 = atof(words[12]); - params[nparams].biga = atof(words[13]); - params[nparams].powern_del = atof(words[14]); - params[nparams].c1 = atof(words[15]); - params[nparams].c2 = atof(words[16]); - params[nparams].c3 = atof(words[17]); - params[nparams].c4 = atof(words[18]); - params[nparams].c5 = atof(words[19]); - params[nparams].c0 = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if ( - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) - ) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index e7e32a0a66..bad5f988be 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -29,6 +29,8 @@ class PairTersoffMODC : public PairTersoffMOD { PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {}; ~PairTersoffMODC() {} + static const int NPARAMS_PER_LINE = 21; + protected: void read_file(char *); void repulsive(Param *, double, double &, int, double &); diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index d5e3fb1b0f..5cdeb3daff 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -29,12 +29,14 @@ #include "error.h" #include "math_const.h" #include "math_special.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -62,152 +64,108 @@ PairTersoffZBL::PairTersoffZBL(LAMMPS *lmp) : PairTersoff(lmp) void PairTersoffZBL::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].Z_i = values.next_double(); + params[nparams].Z_j = values.next_double(); + params[nparams].ZBLcut = values.next_double(); + params[nparams].ZBLexpscale = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || + params[nparams].gamma < 0.0 || + params[nparams].Z_i < 1.0 || + params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || + params[nparams].ZBLexpscale < 0.0) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - params[nparams].Z_i = atof(words[17]); - params[nparams].Z_j = atof(words[18]); - params[nparams].ZBLcut = atof(words[19]); - params[nparams].ZBLexpscale = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || - params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) || - params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || - params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || - params[nparams].ZBLexpscale < 0.0) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 34bec05195..be3f496b62 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -29,6 +29,8 @@ class PairTersoffZBL : public PairTersoff { PairTersoffZBL(class LAMMPS *); ~PairTersoffZBL() {} + static const int NPARAMS_PER_LINE = 21; + protected: double global_a_0; // Bohr radius for Coulomb repulsion double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 13b44c58a4..68196e3a6a 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -29,10 +29,12 @@ #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -352,132 +354,88 @@ double PairVashishta::init_one(int i, int j) void PairVashishta::read_file(char *file) { - int params_per_line = 17; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Vashishta potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Vashishta"); + char * line; - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line, " \t\n\r\f"); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].bigh = values.next_double(); + params[nparams].eta = values.next_double(); + params[nparams].zi = values.next_double(); + params[nparams].zj = values.next_double(); + params[nparams].lambda1 = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lambda4 = values.next_double(); + params[nparams].bigw = values.next_double(); + params[nparams].cut = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].r0 = values.next_double(); + params[nparams].bigc = values.next_double(); + params[nparams].costheta = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + if (params[nparams].bigb < 0.0 || params[nparams].gamma < 0.0 || + params[nparams].r0 < 0.0 || params[nparams].bigc < 0.0 || + params[nparams].bigh < 0.0 || params[nparams].eta < 0.0 || + params[nparams].lambda1 < 0.0 || params[nparams].bigd < 0.0 || + params[nparams].lambda4 < 0.0 || params[nparams].bigw < 0.0 || + params[nparams].cut < 0.0) + error->one(FLERR,"Illegal Vashishta parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Vashishta potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].bigh = atof(words[3]); - params[nparams].eta = atof(words[4]); - params[nparams].zi = atof(words[5]); - params[nparams].zj = atof(words[6]); - params[nparams].lambda1 = atof(words[7]); - params[nparams].bigd = atof(words[8]); - params[nparams].lambda4 = atof(words[9]); - params[nparams].bigw = atof(words[10]); - params[nparams].cut = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].gamma = atof(words[13]); - params[nparams].r0 = atof(words[14]); - params[nparams].bigc = atof(words[15]); - params[nparams].costheta = atof(words[16]); - - if (params[nparams].bigb < 0.0 || params[nparams].gamma < 0.0 || - params[nparams].r0 < 0.0 || params[nparams].bigc < 0.0 || - params[nparams].bigh < 0.0 || params[nparams].eta < 0.0 || - params[nparams].lambda1 < 0.0 || params[nparams].bigd < 0.0 || - params[nparams].lambda4 < 0.0 || params[nparams].bigw < 0.0 || - params[nparams].cut < 0.0) - error->all(FLERR,"Illegal Vashishta parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 5ec47cf92d..bd250d328a 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -34,6 +34,8 @@ class PairVashishta : public Pair { double init_one(int, int); void init_style(); + static const int NPARAMS_PER_LINE = 17; + struct Param { double bigb,gamma,r0,bigc,costheta; double bigh,eta,zi,zj; diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index 95f299683e..b305ece7dd 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -295,5 +295,5 @@ double AngleCosinePeriodic::single(int type, int i1, int i2, int i3) if (c < -1.0) c = -1.0; c = cos(acos(c)*multiplicity[type]); - return k[type]*(1.0-b[type]*powsign(multiplicity[type])*c); + return 2.0*k[type]*(1.0-b[type]*powsign(multiplicity[type])*c); } diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 20e4e311c8..74678a7159 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -639,42 +639,3 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f) tb->deltasq6; } } - -/* ---------------------------------------------------------------------- - calculate potential u at distance x - insure x is between bond min/max -------------------------------------------------------------------------- */ - -void BondTable::u_lookup(int type, double x, double &u) -{ - if (!std::isfinite(x)) { - error->one(FLERR,"Illegal bond in bond style table"); - } - - double fraction,a,b; - char estr[128]; - const Table *tb = &tables[tabindex[type]]; - const int itable = static_cast ((x - tb->lo) * tb->invdelta); - if (itable < 0) { - sprintf(estr,"Bond length < table inner cutoff: " - "type %d length %g",type,x); - error->one(FLERR,estr); - } else if (itable >= tablength) { - sprintf(estr,"Bond length > table outer cutoff: " - "type %d length %g",type,x); - error->one(FLERR,estr); - } - - if (tabstyle == LINEAR) { - fraction = (x - tb->r[itable]) * tb->invdelta; - u = tb->e[itable] + fraction*tb->de[itable]; - } else if (tabstyle == SPLINE) { - fraction = (x - tb->r[itable]) * tb->invdelta; - - b = (x - tb->r[itable]) * tb->invdelta; - a = 1.0 - b; - u = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * - tb->deltasq6; - } -} diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index fb0a550898..a1b4d23b05 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -41,6 +41,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -1066,7 +1067,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(utils::trim_comment(buf)); *next = '\n'; if (nwords != 7) { diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp index db511c7bc0..66c7d8a417 100644 --- a/src/MPIIO/restart_mpiio.cpp +++ b/src/MPIIO/restart_mpiio.cpp @@ -22,6 +22,14 @@ using namespace LAMMPS_NS; +// the (rather old) version of ROMIO in MPICH for Windows +// uses "char *" instead of "const char *". This works around it. +#if defined(_WIN32) +#define ROMIO_COMPAT_CAST (char *) +#else +#define ROMIO_COMPAT_CAST +#endif + /* ---------------------------------------------------------------------- */ RestartMPIIO::RestartMPIIO(LAMMPS *lmp) : Pointers(lmp) @@ -36,9 +44,9 @@ RestartMPIIO::RestartMPIIO(LAMMPS *lmp) : Pointers(lmp) for some file servers it is most efficient to only read or only write ------------------------------------------------------------------------- */ -void RestartMPIIO::openForRead(char *filename) +void RestartMPIIO::openForRead(const char *filename) { - int err = MPI_File_open(world, filename, MPI_MODE_RDONLY , + int err = MPI_File_open(world, ROMIO_COMPAT_CAST filename, MPI_MODE_RDONLY, MPI_INFO_NULL, &mpifh); if (err != MPI_SUCCESS) { char str[MPI_MAX_ERROR_STRING+128]; @@ -56,9 +64,9 @@ void RestartMPIIO::openForRead(char *filename) for some file servers it is most efficient to only read or only write ------------------------------------------------------------------------- */ -void RestartMPIIO::openForWrite(char *filename) +void RestartMPIIO::openForWrite(const char *filename) { - int err = MPI_File_open(world, filename, MPI_MODE_WRONLY, + int err = MPI_File_open(world, ROMIO_COMPAT_CAST filename, MPI_MODE_WRONLY, MPI_INFO_NULL, &mpifh); if (err != MPI_SUCCESS) { char str[MPI_MAX_ERROR_STRING+128]; diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index bf1df656f6..4cc7558d46 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -28,8 +28,8 @@ class RestartMPIIO : protected Pointers { RestartMPIIO(class LAMMPS *); ~RestartMPIIO() {} - void openForRead(char *); - void openForWrite(char *); + void openForRead(const char *); + void openForWrite(const char *); void write(MPI_Offset, int, double *); void read(MPI_Offset, bigint, double *); void close(); diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 84ba33e28a..63fa3caefe 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -27,6 +27,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -738,7 +739,7 @@ void FixQEq::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // must have 6 parameters per line. diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index dafc0c0875..5a1f942815 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -33,6 +33,7 @@ #include "error.h" #include "force.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -447,7 +448,7 @@ void NEB::readfile(char *file, int flag) buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(utils::trim_comment(buf)); *next = '\n'; if (nwords != ATTRIBUTE_PERLINE) diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index d77bf988a6..e13099d4e3 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -35,6 +35,7 @@ #include "memory.h" #include "error.h" #include "rigid_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -2330,7 +2331,7 @@ void FixRigid::readfile(int which, double *vec, buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(utils::trim_comment(buf)); *next = '\n'; if (nwords != ATTRIBUTE_PERBODY) @@ -2405,7 +2406,7 @@ void FixRigid::readfile(int which, double *vec, only proc 0 writes list of global bodies to file ------------------------------------------------------------------------- */ -void FixRigid::write_restart_file(char *file) +void FixRigid::write_restart_file(const char *file) { if (me) return; diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index c261d89cce..cd32d0ca72 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -36,7 +36,7 @@ class FixRigid : public Fix { virtual void final_integrate(); void initial_integrate_respa(int, int, int); void final_integrate_respa(int, int); - void write_restart_file(char *); + void write_restart_file(const char *); virtual double compute_scalar(); double memory_usage(); diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 9974a7f888..3186c154ea 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -39,6 +39,7 @@ #include "memory.h" #include "error.h" #include "rigid_const.h" +#include "utils.h" #include @@ -2488,7 +2489,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(buf); *next = '\n'; if (nwords != ATTRIBUTE_PERBODY) @@ -2561,7 +2562,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) each proc contributes info for rigid bodies it owns ------------------------------------------------------------------------- */ -void FixRigidSmall::write_restart_file(char *file) +void FixRigidSmall::write_restart_file(const char *file) { FILE *fp; diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 974f5711e2..d6e97c06fd 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -38,7 +38,7 @@ class FixRigidSmall : public Fix { virtual void final_integrate(); void initial_integrate_respa(int, int, int); void final_integrate_respa(int, int); - void write_restart_file(char *); + void write_restart_file(const char *); void grow_arrays(int); void copy_arrays(int, int, int); diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 8c252cca1d..7108e62142 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -25,6 +25,7 @@ #include "sna.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -526,7 +527,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != 2) error->all(FLERR,"Incorrect format in SNAP coefficient file"); @@ -567,7 +568,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords != 3) error->all(FLERR,"Incorrect format in SNAP coefficient file"); @@ -609,7 +610,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords != 1) error->all(FLERR,"Incorrect format in SNAP coefficient file"); @@ -666,7 +667,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; if (nwords != 2) diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 075850d1af..5d58a22567 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -441,7 +441,7 @@ void NEBSpin::readfile(char *file, int flag) buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(buf); *next = '\n'; if (nwords != ATTRIBUTE_PERLINE) diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 3fe2f479bf..d9641f2aab 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -337,7 +337,7 @@ void FixEOStableRX::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -356,7 +356,7 @@ void FixEOStableRX::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != min_params_per_line && nwords != max_params_per_line) @@ -475,7 +475,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword) for (int i = 0; i < ninputs; i++) { utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - nwords = atom->count_words(line); + nwords = utils::count_words(utils::trim_comment(line)); if(nwords != nspecies+2){ printf("nwords=%d nspecies=%d\n",nwords,nspecies); error->all(FLERR,"Illegal fix eos/table/rx command"); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 3d870cc902..cfa309d053 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -31,6 +31,7 @@ #include "neigh_request.h" #include "math_special.h" #include "pair_dpd_fdt_energy.h" +#include "utils.h" #include // std::vector<> #include // std::max @@ -123,7 +124,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : else { std::string errmsg = "Illegal command " + std::string(word) + " expected \"sparse\" or \"dense\"\n"; - error->all(FLERR, errmsg.c_str()); + error->all(FLERR, errmsg); } if (comm->me == 0 and Verbosity > 1){ @@ -133,7 +134,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : else msg += std::string("dense"); - error->message(FLERR, msg.c_str()); + error->message(FLERR, msg); } } @@ -148,7 +149,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : odeIntegrationFlag = ODE_LAMMPS_RKF45; else { std::string errmsg = "Illegal ODE integration type: " + std::string(word); - error->all(FLERR, errmsg.c_str()); + error->all(FLERR, errmsg); } } @@ -296,7 +297,7 @@ void FixRX::post_constructor() // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // words = ptrs to all words in line @@ -884,7 +885,7 @@ void FixRX::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; nreactions++; @@ -938,7 +939,7 @@ void FixRX::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // words = ptrs to all words in line diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 4aee497b64..f13f911326 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -756,7 +756,7 @@ void PairExp6rx::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -775,7 +775,7 @@ void PairExp6rx::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) @@ -865,7 +865,7 @@ void PairExp6rx::read_file2(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -884,7 +884,7 @@ void PairExp6rx::read_file2(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index da8a180fff..4a7a8b801d 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -24,11 +24,12 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMAlloyIntel::PairEAMAlloyIntel(LAMMPS *lmp) : PairEAMIntel(lmp) @@ -116,94 +117,112 @@ void PairEAMAlloyIntel::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + reader.next_dvector(file->nr, &file->rhor[i][1]); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index 043f77db3e..0d4cb5e3ae 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -24,11 +24,12 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMFSIntel::PairEAMFSIntel(LAMMPS *lmp) : PairEAMIntel(lmp) @@ -116,99 +117,118 @@ void PairEAMFSIntel::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(file->nr, &file->rhor[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index c49b5abf0b..6cd8ec6136 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -28,6 +28,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -383,7 +384,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - int nwords = atom->count_words(line); + int nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -396,7 +397,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) break; } if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) @@ -561,7 +562,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if (atom->count_words(line) == 0) continue; + if (utils::count_words(line) == 0) continue; // params = ptrs to all fields in line diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index 238c17d812..81010a040e 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -47,7 +47,7 @@ DihedralNHarmonic::~DihedralNHarmonic() if (allocated) { memory->destroy(setflag); for (int i = 1; i <= atom->ndihedraltypes; i++) - delete [] a[i]; + if ( a[i] ) delete [] a[i]; delete [] a; delete [] nterms; } @@ -263,6 +263,7 @@ void DihedralNHarmonic::allocate() nterms = new int[n+1]; a = new double *[n+1]; + for (int i = 1; i <= n; i++) a[i] = 0; memory->create(setflag,n+1,"dihedral:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp index b8bdc66d08..a1cf1ac2e9 100644 --- a/src/USER-MISC/fix_gle.cpp +++ b/src/USER-MISC/fix_gle.cpp @@ -29,6 +29,7 @@ #include "random_mars.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -251,7 +252,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) : if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; ptr = strtok(line," \t\n\r\f"); @@ -323,7 +324,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) : if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; ptr = strtok(line," \t\n\r\f"); diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index a03e24ed35..4941f2c7b3 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -31,6 +31,7 @@ #include "citeme.h" #include "math_special.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathSpecial; @@ -387,7 +388,7 @@ void PairAGNI::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; if (nwords > MAXWORD) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index bb28d056ac..e6b0e5acc6 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -254,7 +254,7 @@ void PairDRIP::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -273,7 +273,7 @@ void PairDRIP::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 8dee4a606b..d873a04c39 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -35,6 +35,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -905,7 +906,7 @@ void PairEDIP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -924,7 +925,7 @@ void PairEDIP::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index 9f953610de..cfda5c1a7c 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -31,6 +31,7 @@ #include "memory.h" #include "error.h" #include "citeme.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -671,7 +672,7 @@ void PairEDIPMulti::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -690,7 +691,7 @@ void PairEDIPMulti::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 62ef24da85..2036df7add 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -30,6 +30,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_const.h" @@ -619,7 +620,7 @@ void PairExTeP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -638,7 +639,7 @@ void PairExTeP::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) @@ -744,7 +745,7 @@ void PairExTeP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // words = ptrs to all words in line diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index cf77f7e1ee..32689307c0 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -34,6 +34,7 @@ #include "my_page.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -286,7 +287,7 @@ void PairILPGrapheneHBN::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -305,7 +306,7 @@ void PairILPGrapheneHBN::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 3f624fc785..f5f2a6ca01 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -34,6 +34,7 @@ #include "my_page.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -287,7 +288,7 @@ void PairKolmogorovCrespiFull::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -306,7 +307,7 @@ void PairKolmogorovCrespiFull::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 61c326ac87..07f0a766e4 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -32,6 +32,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -345,7 +346,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -364,7 +365,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index 8930042cef..f6464153e5 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -33,6 +33,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -341,7 +342,7 @@ void PairLebedevaZ::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -360,7 +361,7 @@ void PairLebedevaZ::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_mesocnt.cpp b/src/USER-MISC/pair_mesocnt.cpp index 4864dab950..f486814feb 100644 --- a/src/USER-MISC/pair_mesocnt.cpp +++ b/src/USER-MISC/pair_mesocnt.cpp @@ -34,6 +34,7 @@ #include "error.h" #include "update.h" #include "utils.h" +#include "fmt/format.h" #include "math_const.h" #include "math_extra.h" @@ -759,11 +760,9 @@ void PairMesoCNT::read_file() // open file fp = force->open_potential(file); - if (fp == NULL) { - std::string str("Cannot open mesocnt file: "); - str += file; - error->one(FLERR,str.c_str()); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open mesocnt file: {}",file)); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // potential parameters @@ -771,18 +770,15 @@ void PairMesoCNT::read_file() utils::sfgets(FLERR,line,MAXLINE,fp,file,error); num = sscanf(line,"%d %d %d %d", &uinf_points,&gamma_points,&phi_points,&usemi_points); - if (num != 4) { - std::string str("Could not correctly parse line 2 in mesocnt file: "); - str += file; - error->one(FLERR,str.c_str()); - } + if (num != 4) + error->one(FLERR,fmt::format("Could not correctly parse line 2 in " + "mesocnt file: {}",file)); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); num = sscanf(line,"%lg %lg %lg %lg",&r_ang,&sig_ang,&delta1,&delta2); - if (num != 4) { - std::string str("Could not correctly parse line 3 in mesocnt file: "); - str += file; - error->one(FLERR,str.c_str()); - } + if (num != 4) + error->one(FLERR,fmt::format("Could not correctly parse line 3 in " + "mesocnt file: {}",file)); } MPI_Bcast(&uinf_points,1,MPI_INT,0,world); @@ -850,11 +846,9 @@ void PairMesoCNT::read_data(FILE *fp, double *data, double x,xtemp,dxtemp; for (int i = 0; i < ninput; i++) { - if (NULL == fgets(line,MAXLINE,fp)) { - std::string str("Premature end of file in pair table "); - str += file; - error->one(FLERR,str.c_str()); - } + if (NULL == fgets(line,MAXLINE,fp)) + error->one(FLERR,fmt::format("Premature end of file in pair table: {}",file)); + if (i > 0) xtemp = x; if (2 != sscanf(line,"%lg %lg",&x,&data[i])) cerror++; if (i == 0) { @@ -869,24 +863,18 @@ void PairMesoCNT::read_data(FILE *fp, double *data, // warn if data was read incompletely, e.g. columns were missing if (cerror) { - char str[128]; - sprintf(str,"%d of %d lines were incomplete\n" - " or could not be parsed completely\n" - " in pair table ",cerror,ninput); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); + std::string mesg = fmt::format("{} of {} lines were incomplete or could " + "or could not be parsed completely in " + " pair table: {}",cerror,ninput,file); + error->warning(FLERR,mesg); } // warn if spacing between data points is not constant if (serror) { - char str[128]; - sprintf(str,"%d spacings in first column were different\n" - " from first spacing in pair table ",serror); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); + std::string mesg = fmt::format("{} spacings in first column were different " + " from first spacing in pair table: {}",serror,file); + error->warning(FLERR,mesg); } } @@ -911,11 +899,9 @@ void PairMesoCNT::read_data(FILE *fp, double **data, for (int i = 0; i < ninput; i++) { if (i > 0) xtemp = x; for (int j = 0; j < ninput; j++) { - if (NULL == fgets(line,MAXLINE,fp)) { - std::string str("Premature end of file in pair table "); - str += file; - error->one(FLERR,str.c_str()); - } + if (NULL == fgets(line,MAXLINE,fp)) + error->one(FLERR,fmt::format("Premature end of file in pair table: {}",file)); + if (j > 0) ytemp = y; if (3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[i][j])) cerror++; if (i == 0 && j == 0) ystart = y; @@ -936,34 +922,21 @@ void PairMesoCNT::read_data(FILE *fp, double **data, // warn if data was read incompletely, e.g. columns were missing - if (cerror) { - char str[128]; - sprintf(str,"%d of %d lines were incomplete\n" - " or could not be parsed completely\n" - " in pair table ",cerror,ninput*ninput); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); - } + if (cerror) + error->warning(FLERR,fmt::format("{} of {} lines were incomplete or could " + "not be parsed completely in pair table: {}", + cerror,ninput*ninput,file)); // warn if spacing between data points is not constant - if (sxerror) { - char str[128]; - sprintf(str,"%d spacings in first column were different\n" - " from first spacing in pair table ",sxerror); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); - } - if (syerror) { - char str[128]; - sprintf(str,"%d spacings in second column were different\n" - " from first spacing in pair table ",syerror); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); - } + if (sxerror) + error->warning(FLERR,fmt::format("{} spacings in first column were different " + " from first spacing in pair table: {}", + sxerror,file)); + if (syerror) + error->warning(FLERR,fmt::format("{} spacings in second column were different " + " from first spacing in pair table: {}", + syerror,file)); } /* ---------------------------------------------------------------------- diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 5c4f60f354..57c897bdfc 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -32,6 +32,7 @@ #include "force.h" #include "comm.h" #include "memory.h" +#include "utils.h" #include "error.h" @@ -873,7 +874,7 @@ void PairTersoffTable::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -892,7 +893,7 @@ void PairTersoffTable::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index e5eebfebfc..d4d2d25601 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -103,7 +103,7 @@ void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr) fbond = -4.0 * kdr; - if (EFLAG) ebond = kdr; + if (EFLAG) ebond = kdr*dr; // apply force to each of 2 atoms diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index d36574713f..2f6b4919f1 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -25,11 +25,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMAlloyOMP::PairEAMAlloyOMP(LAMMPS *lmp) : PairEAMOMP(lmp) @@ -117,94 +117,112 @@ void PairEAMAlloyOMP::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(PairEAM::lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + reader.next_dvector(file->nr, &file->rhor[i][1]); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index d1014c5a14..e16f28cd31 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -25,11 +25,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMFSOMP::PairEAMFSOMP(LAMMPS *lmp) : PairEAMOMP(lmp) @@ -117,99 +117,118 @@ void PairEAMFSOMP::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(PairEAM::lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + char * line = nullptr; - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + line = reader.next_line(1); + ValueTokenizer values(line); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + line = reader.next_line(5); + values = ValueTokenizer(line); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + line = reader.next_line(2); + values = ValueTokenizer(line); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(file->nrho, &file->frho[i][1]); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(file->nr, &file->rhor[i][j][1]); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(file->nr, &file->z2r[i][j][1]); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 1c8e4c3e6b..f357fd9068 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -125,7 +125,6 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con dely = ytmp - x[j].y; delz = ztmp - x[j].z; rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; if (rsq < cut_bothsq) { r2inv = 1.0/rsq; @@ -137,7 +136,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul; switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) * invdenom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1 + 0.5*switch2; } forcecoul *= factor_coul; } else forcecoul = 0.0; diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 9a0b44c1ec..0000e63cda 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -137,7 +137,7 @@ void PairLJCharmmCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr) const double prefactor = qqrd2e * qtmp*q[j]/r; const double egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); const double fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); - forcecoul = prefactor * (fgamma - 1.0); + forcecoul = prefactor * fgamma; if (EFLAG) ecoul = prefactor*egamma; if (sbindex) { diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index a2f52c0081..0e9bc5c24a 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -30,6 +30,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_const.h" #include "math_special.h" @@ -125,7 +126,7 @@ void PairTersoffZBLOMP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -144,7 +145,7 @@ void PairTersoffZBLOMP::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-REACTION/README b/src/USER-REACTION/README index f099ace103..ed2e760e64 100644 --- a/src/USER-REACTION/README +++ b/src/USER-REACTION/README @@ -1,4 +1,4 @@ -This package implements the DisARMMD protocol (disarmmd.org) as +This package implements the REACTER protocol (reacter.org) as "fix bond/react." This fix allows for complex topology changes during a running MD simulation, when using classical force fields. Topology changes are defined in pre- and post-reaction molecule @@ -6,7 +6,7 @@ templates and can include creation and deletion of bonds, angles, dihedrals, impropers, atom types, bond types, angle types, dihedral types, improper types, and/or atomic charges. -The DisARMMD protocol is a method for modeling chemical reactions in +The REACTER protocol is a method for modeling chemical reactions in classical molecular dynamics simulations. It was developed to build physically-realistic initial configurations for amorphous or crosslinked materials. Any number of competing or reversible reaction @@ -15,9 +15,9 @@ advanced options currently available include reaction constraints (e.g. angle and Arrhenius constraints), deletion of reaction byproducts or other small molecules, and chiral-sensitive reactions. -The DisARMMD methodology is detailed in: +The REACTER methodology is detailed in: Gissinger et al., Polymer 128, 211-217 (2017) https://doi.org/10.1016/j.polymer.2017.09.038 -This package was created by Jacob Gissinger (info@disarmmd.org), +This package was created by Jacob Gissinger (jrgiss05@gmail.com), while at the NASA Langley Research Center. diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 39750dd7da..6ba5d1ce49 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -62,7 +62,7 @@ static const char cite_fix_bond_react[] = #define BIG 1.0e20 #define DELTA 16 #define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm -#define MAXCONARGS 10 // max # of arguments for any type of constraint + rxnID +#define MAXCONARGS 14 // max # of arguments for any type of constraint + rxnID #define NUMVARVALS 4 // max # of keyword values that have variables as input // various statuses of superimpose algorithm: @@ -1756,7 +1756,7 @@ evaluate constraints: return 0 if any aren't satisfied int FixBondReact::check_constraints() { - tagint atom1,atom2,atom3,atom4; + double x1[3],x2[3],x3[3],x4[3]; double delx,dely,delz,rsq; double delx1,dely1,delz1,delx2,dely2,delz2; double rsq1,rsq2,r1,r2,c,t,prrhob; @@ -1766,36 +1766,37 @@ int FixBondReact::check_constraints() double s,phi; int ANDgate; + tagint atom1,atom2; double **x = atom->x; for (int i = 0; i < nconstraints; i++) { if (constraints[i][0] == rxnID) { if (constraints[i][1] == DISTANCE) { - atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); - atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); - delx = x[atom1][0] - x[atom2][0]; - dely = x[atom1][1] - x[atom2][1]; - delz = x[atom1][2] - x[atom2][2]; + get_IDcoords((int) constraints[i][2], (int) constraints[i][3], x1); + get_IDcoords((int) constraints[i][4], (int) constraints[i][5], x2); + delx = x1[0] - x2[0]; + dely = x1[1] - x2[1]; + delz = x1[2] - x2[2]; domain->minimum_image(delx,dely,delz); // ghost location fix rsq = delx*delx + dely*dely + delz*delz; - if (rsq < constraints[i][4] || rsq > constraints[i][5]) return 0; + if (rsq < constraints[i][6] || rsq > constraints[i][7]) return 0; } else if (constraints[i][1] == ANGLE) { - atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); - atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); - atom3 = atom->map(glove[(int) constraints[i][4]-1][1]); + get_IDcoords((int) constraints[i][2], (int) constraints[i][3], x1); + get_IDcoords((int) constraints[i][4], (int) constraints[i][5], x2); + get_IDcoords((int) constraints[i][6], (int) constraints[i][7], x3); // 1st bond - delx1 = x[atom1][0] - x[atom2][0]; - dely1 = x[atom1][1] - x[atom2][1]; - delz1 = x[atom1][2] - x[atom2][2]; + delx1 = x1[0] - x2[0]; + dely1 = x1[1] - x2[1]; + delz1 = x1[2] - x2[2]; domain->minimum_image(delx1,dely1,delz1); // ghost location fix rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; r1 = sqrt(rsq1); // 2nd bond - delx2 = x[atom3][0] - x[atom2][0]; - dely2 = x[atom3][1] - x[atom2][1]; - delz2 = x[atom3][2] - x[atom2][2]; + delx2 = x3[0] - x2[0]; + dely2 = x3[1] - x2[1]; + delz2 = x3[2] - x2[2]; domain->minimum_image(delx2,dely2,delz2); // ghost location fix rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; r2 = sqrt(rsq2); @@ -1805,22 +1806,22 @@ int FixBondReact::check_constraints() c /= r1*r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - if (acos(c) < constraints[i][5] || acos(c) > constraints[i][6]) return 0; + if (acos(c) < constraints[i][8] || acos(c) > constraints[i][9]) return 0; } else if (constraints[i][1] == DIHEDRAL) { // phi calculation from dihedral style harmonic - atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); - atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); - atom3 = atom->map(glove[(int) constraints[i][4]-1][1]); - atom4 = atom->map(glove[(int) constraints[i][5]-1][1]); + get_IDcoords((int) constraints[i][2], (int) constraints[i][3], x1); + get_IDcoords((int) constraints[i][4], (int) constraints[i][5], x2); + get_IDcoords((int) constraints[i][6], (int) constraints[i][7], x3); + get_IDcoords((int) constraints[i][8], (int) constraints[i][9], x4); - vb1x = x[atom1][0] - x[atom2][0]; - vb1y = x[atom1][1] - x[atom2][1]; - vb1z = x[atom1][2] - x[atom2][2]; + vb1x = x1[0] - x2[0]; + vb1y = x1[1] - x2[1]; + vb1z = x1[2] - x2[2]; domain->minimum_image(vb1x,vb1y,vb1z); - vb2x = x[atom3][0] - x[atom2][0]; - vb2y = x[atom3][1] - x[atom2][1]; - vb2z = x[atom3][2] - x[atom2][2]; + vb2x = x3[0] - x2[0]; + vb2y = x3[1] - x2[1]; + vb2z = x3[2] - x2[2]; domain->minimum_image(vb2x,vb2y,vb2z); vb2xm = -vb2x; @@ -1828,9 +1829,9 @@ int FixBondReact::check_constraints() vb2zm = -vb2z; domain->minimum_image(vb2xm,vb2ym,vb2zm); - vb3x = x[atom4][0] - x[atom3][0]; - vb3y = x[atom4][1] - x[atom3][1]; - vb3z = x[atom4][2] - x[atom3][2]; + vb3x = x4[0] - x3[0]; + vb3y = x4[1] - x3[1]; + vb3z = x4[2] - x3[2]; domain->minimum_image(vb3x,vb3y,vb3z); ax = vb1y*vb2zm - vb1z*vb2ym; @@ -1858,15 +1859,15 @@ int FixBondReact::check_constraints() phi = atan2(s,c); ANDgate = 0; - if (constraints[i][6] < constraints[i][7]) { - if (phi > constraints[i][6] && phi < constraints[i][7]) ANDgate = 1; + if (constraints[i][10] < constraints[i][11]) { + if (phi > constraints[i][10] && phi < constraints[i][11]) ANDgate = 1; } else { - if (phi > constraints[i][6] || phi < constraints[i][7]) ANDgate = 1; + if (phi > constraints[i][10] || phi < constraints[i][11]) ANDgate = 1; } - if (constraints[i][8] < constraints[i][9]) { - if (phi > constraints[i][8] && phi < constraints[i][9]) ANDgate = 1; + if (constraints[i][12] < constraints[i][13]) { + if (phi > constraints[i][12] && phi < constraints[i][13]) ANDgate = 1; } else { - if (phi > constraints[i][8] || phi < constraints[i][9]) ANDgate = 1; + if (phi > constraints[i][12] || phi < constraints[i][13]) ANDgate = 1; } if (ANDgate != 1) return 0; } else if (constraints[i][1] == ARRHENIUS) { @@ -1904,6 +1905,42 @@ int FixBondReact::check_constraints() return 1; } +/* ---------------------------------------------------------------------- +return pre-reaction atom or fragment location +fragment: given pre-reacted molID (onemol) and fragID, + return geometric center (of mapped simulation atoms) +------------------------------------------------------------------------- */ + +void FixBondReact::get_IDcoords(int mode, int myID, double *center) +{ + double **x = atom->x; + if (mode == 1) { + int iatom = atom->map(glove[myID-1][1]); + for (int i = 0; i < 3; i++) + center[i] = x[iatom][i]; + } else { + int iref = -1; // choose first atom as reference + int iatom; + int nfragatoms = 0; + for (int i = 0; i < 3; i++) + center[i] = 0; + + for (int i = 0; i < onemol->natoms; i++) { + if (onemol->fragmentmask[myID][i]) { + if (iref == -1) + iref = atom->map(glove[i][1]); + iatom = atom->map(glove[i][1]); + iatom = domain->closest_image(iref,iatom); + for (int j = 0; j < 3; j++) + center[j] += x[iatom][j]; + nfragatoms++; + } + } + for (int i = 0; i < 3; i++) + center[i] /= nfragatoms; + } +} + /* ---------------------------------------------------------------------- compute local temperature: average over all atoms in reaction template ------------------------------------------------------------------------- */ @@ -3255,48 +3292,43 @@ void FixBondReact::ChiralCenters(char *line, int myrxn) void FixBondReact::Constraints(char *line, int myrxn) { double tmp[MAXCONARGS]; - int n = strlen("distance") + 1; - char *constraint_type = new char[n]; + char **strargs; + memory->create(strargs,MAXCONARGS,MAXLINE,"bond/react:strargs"); + char *constraint_type = new char[MAXLINE]; for (int i = 0; i < nconstr; i++) { readline(line); sscanf(line,"%s",constraint_type); constraints[nconstraints][0] = myrxn; if (strcmp(constraint_type,"distance") == 0) { constraints[nconstraints][1] = DISTANCE; - sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]); - if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); - constraints[nconstraints][2] = tmp[0]; - constraints[nconstraints][3] = tmp[1]; - constraints[nconstraints][4] = tmp[2]*tmp[2]; // using square of distance - constraints[nconstraints][5] = tmp[3]*tmp[3]; + sscanf(line,"%*s %s %s %lg %lg",strargs[0],strargs[1],&tmp[0],&tmp[1]); + readID(strargs[0], nconstraints, 2, 3); + readID(strargs[1], nconstraints, 4, 5); + // cutoffs + constraints[nconstraints][6] = tmp[0]*tmp[0]; // using square of distance + constraints[nconstraints][7] = tmp[1]*tmp[1]; } else if (strcmp(constraint_type,"angle") == 0) { constraints[nconstraints][1] = ANGLE; - sscanf(line,"%*s %lg %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3],&tmp[4]); - if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms || tmp[2] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); - constraints[nconstraints][2] = tmp[0]; - constraints[nconstraints][3] = tmp[1]; - constraints[nconstraints][4] = tmp[2]; - constraints[nconstraints][5] = tmp[3]/180.0 * MY_PI; - constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; + sscanf(line,"%*s %s %s %s %lg %lg",strargs[0],strargs[1],strargs[2],&tmp[0],&tmp[1]); + readID(strargs[0], nconstraints, 2, 3); + readID(strargs[1], nconstraints, 4, 5); + readID(strargs[2], nconstraints, 6, 7); + constraints[nconstraints][8] = tmp[0]/180.0 * MY_PI; + constraints[nconstraints][9] = tmp[1]/180.0 * MY_PI; } else if (strcmp(constraint_type,"dihedral") == 0) { constraints[nconstraints][1] = DIHEDRAL; - tmp[6] = 181.0; // impossible range - tmp[7] = 182.0; - sscanf(line,"%*s %lg %lg %lg %lg %lg %lg %lg %lg",&tmp[0],&tmp[1], - &tmp[2],&tmp[3],&tmp[4],&tmp[5],&tmp[6],&tmp[7]); - if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms || - tmp[2] > onemol->natoms || tmp[3] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); - constraints[nconstraints][2] = tmp[0]; - constraints[nconstraints][3] = tmp[1]; - constraints[nconstraints][4] = tmp[2]; - constraints[nconstraints][5] = tmp[3]; - constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; - constraints[nconstraints][7] = tmp[5]/180.0 * MY_PI; - constraints[nconstraints][8] = tmp[6]/180.0 * MY_PI; - constraints[nconstraints][9] = tmp[7]/180.0 * MY_PI; + tmp[2] = 181.0; // impossible range + tmp[3] = 182.0; + sscanf(line,"%*s %s %s %s %s %lg %lg %lg %lg",strargs[0],strargs[1], + strargs[2],strargs[3],&tmp[0],&tmp[1],&tmp[2],&tmp[3]); + readID(strargs[0], nconstraints, 2, 3); + readID(strargs[1], nconstraints, 4, 5); + readID(strargs[2], nconstraints, 6, 7); + readID(strargs[3], nconstraints, 8, 9); + constraints[nconstraints][10] = tmp[0]/180.0 * MY_PI; + constraints[nconstraints][11] = tmp[1]/180.0 * MY_PI; + constraints[nconstraints][12] = tmp[2]/180.0 * MY_PI; + constraints[nconstraints][13] = tmp[3]/180.0 * MY_PI; } else if (strcmp(constraint_type,"arrhenius") == 0) { constraints[nconstraints][1] = ARRHENIUS; constraints[nconstraints][2] = narrhenius++; @@ -3310,6 +3342,27 @@ void FixBondReact::Constraints(char *line, int myrxn) nconstraints++; } delete [] constraint_type; + memory->destroy(strargs); +} + +/* ---------------------------------------------------------------------- +if ID starts with character, assume it is a pre-reaction molecule fragment ID +otherwise, it is a pre-reaction atom ID +---------------------------------------------------------------------- */ + +void FixBondReact::readID(char *strarg, int iconstr, int mode, int myID) +{ + if (isalpha(strarg[0])) { + constraints[iconstr][mode] = 0; // fragment vs. atom ID flag + int ifragment = onemol->findfragment(strarg); + if (ifragment < 0) error->one(FLERR,"Bond/react: Molecule fragment does not exist"); + constraints[iconstr][myID] = ifragment; + } else { + constraints[iconstr][mode] = 1; // fragment vs. atom ID flag + int iatom = atoi(strarg); + if (iatom > onemol->natoms) error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + constraints[iconstr][myID] = iatom; + } } void FixBondReact::open(char *file) diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 722a533bbf..e8a4253ce7 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -147,12 +147,13 @@ class FixBondReact : public Fix { int glove_counter; // used to determine when to terminate Superimpose Algorithm void read(int); - void EdgeIDs(char *,int); - void Equivalences(char *,int); - void CustomEdges(char *,int); - void DeleteAtoms(char *,int); - void ChiralCenters(char *,int); - void Constraints(char *,int); + void EdgeIDs(char *, int); + void Equivalences(char *, int); + void CustomEdges(char *, int); + void DeleteAtoms(char *, int); + void ChiralCenters(char *, int); + void Constraints(char *, int); + void readID(char *, int, int, int); void make_a_guess (); void neighbor_loop(); @@ -161,6 +162,7 @@ class FixBondReact : public Fix { void inner_crosscheck_loop(); void ring_check(); int check_constraints(); + void get_IDcoords(int, int, double *); double get_temperature(); int get_chirality(double[12]); // get handedness given an ordered set of coordinates @@ -288,4 +290,8 @@ E: Bond/react: Variable is not equal-style Self-explanatory. +E: Bond/react: Molecule fragment does not exist + +Self-explanatory. + */ diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index cc29c9978e..968445f3f1 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -16,7 +16,7 @@ ------------------------------------------------------------------------- */ #include "angle_deprecated.h" -#include +#include #include "angle_hybrid.h" #include "comm.h" #include "force.h" @@ -25,21 +25,11 @@ using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This angle style is no longer available"); -} - /* ---------------------------------------------------------------------- */ void AngleDeprecated::settings(int, char **) { - const char *my_style = force->angle_style; + std::string my_style = force->angle_style; // hybrid substyles are created in AngleHybrid::settings(), so when this is // called, our style was just added at the end of the list of substyles @@ -49,10 +39,13 @@ void AngleDeprecated::settings(int, char **) my_style = hybrid->keywords[hybrid->nstyles]; } - if (strcmp(my_style,"DEPRECATED") == 0) { - writemsg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n",0); - + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This angle style is no longer available"); } diff --git a/src/atom.cpp b/src/atom.cpp index 1ed28507ad..7ed6001f2d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -16,6 +16,7 @@ #include #include #include +#include #include "style_atom.h" #include "atom_vec.h" #include "atom_vec_ellipsoid.h" @@ -681,7 +682,7 @@ void Atom::set_atomflag_defaults() called from lammps.cpp, input script, restart file, replicate ------------------------------------------------------------------------- */ -void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) +void Atom::create_avec(const std::string &style, int narg, char **arg, int trysuffix) { delete [] atom_style; if (avec) delete avec; @@ -704,16 +705,14 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) avec->grow(1); if (sflag) { - char estyle[256]; - if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix); - else snprintf(estyle,256,"%s/%s",style,lmp->suffix2); - int n = strlen(estyle) + 1; - atom_style = new char[n]; - strcpy(atom_style,estyle); + std::string estyle = style + "/"; + if (sflag == 1) estyle += lmp->suffix; + else estyle += lmp->suffix2; + atom_style = new char[estyle.size()+1]; + strcpy(atom_style,estyle.c_str()); } else { - int n = strlen(style) + 1; - atom_style = new char[n]; - strcpy(atom_style,style); + atom_style = new char[style.size()+1]; + strcpy(atom_style,style.c_str()); } // if molecular system: @@ -731,13 +730,12 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) generate an AtomVec class, first with suffix appended ------------------------------------------------------------------------- */ -AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) +AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { if (lmp->suffix) { sflag = 1; - char estyle[256]; - snprintf(estyle,256,"%s/%s",style,lmp->suffix); + std::string estyle = style + "/" + lmp->suffix; if (avec_map->find(estyle) != avec_map->end()) { AtomVecCreator avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); @@ -746,8 +744,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) if (lmp->suffix2) { sflag = 2; - char estyle[256]; - snprintf(estyle,256,"%s/%s",style,lmp->suffix2); + std::string estyle = style + "/" + lmp->suffix2; if (avec_map->find(estyle) != avec_map->end()) { AtomVecCreator avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); @@ -761,7 +758,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) return avec_creator(lmp); } - error->all(FLERR,utils::check_packages_for_style("atom",style,lmp).c_str()); + error->all(FLERR,utils::check_packages_for_style("atom",style,lmp)); return NULL; } @@ -1031,56 +1028,6 @@ void Atom::bonus_check() "atoms with enabled body flags"); } -/* ---------------------------------------------------------------------- - count and return words in a single line - make copy of line before using strtok so as not to change line - trim anything from '#' onward -------------------------------------------------------------------------- */ - -int Atom::count_words(const char *line) -{ - int n = strlen(line) + 1; - char *copy; - memory->create(copy,n,"atom:copy"); - strcpy(copy,line); - - char *ptr; - if ((ptr = strchr(copy,'#'))) *ptr = '\0'; - - if (strtok(copy," \t\n\r\f") == NULL) { - memory->destroy(copy); - return 0; - } - n = 1; - while (strtok(NULL," \t\n\r\f")) n++; - - memory->destroy(copy); - return n; -} - -/* ---------------------------------------------------------------------- - count and return words in a single line using provided copy buf - make copy of line before using strtok so as not to change line - trim anything from '#' onward -------------------------------------------------------------------------- */ - -int Atom::count_words(const char *line, char *copy) -{ - strcpy(copy,line); - - char *ptr; - if ((ptr = strchr(copy,'#'))) *ptr = '\0'; - - if (strtok(copy," \t\n\r\f") == NULL) { - memory->destroy(copy); - return 0; - } - int n = 1; - while (strtok(NULL," \t\n\r\f")) n++; - - return n; -} - /* ---------------------------------------------------------------------- deallocate molecular topology arrays done before realloc with (possibly) new 2nd dimension set to @@ -1139,7 +1086,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, next = strchr(buf,'\n'); *next = '\0'; - int nwords = count_words(buf); + int nwords = utils::count_words(buf); *next = '\n'; if (nwords != avec->size_data_atom && nwords != avec->size_data_atom + 3) @@ -1289,7 +1236,7 @@ void Atom::data_vels(int n, char *buf, tagint id_offset) next = strchr(buf,'\n'); *next = '\0'; - int nwords = count_words(buf); + int nwords = utils::count_words(buf); *next = '\n'; if (nwords != avec->size_data_vel) @@ -1641,7 +1588,7 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset) next = strchr(buf,'\n'); *next = '\0'; - int nwords = count_words(buf); + int nwords = utils::count_words(buf); *next = '\n'; if (nwords != avec_bonus->size_data_bonus) diff --git a/src/atom.h b/src/atom.h index c55821eea2..fca682aff6 100644 --- a/src/atom.h +++ b/src/atom.h @@ -262,8 +262,8 @@ class Atom : protected Pointers { void add_peratom_change_columns(const char *, int); void add_peratom_vary(const char *, void *, int, int *, void *, int collength=0); - void create_avec(const char *, int, char **, int); - virtual class AtomVec *new_avec(const char *, int, int &); + void create_avec(const std::string &, int, char **, int); + virtual class AtomVec *new_avec(const std::string &, int, int &); void init(); void setup(); @@ -277,8 +277,6 @@ class Atom : protected Pointers { void bonus_check(); int parse_data(const char *); - int count_words(const char *); - int count_words(const char *, char *); void deallocate_topology(); diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 61ade3b41b..b9a8d6b09d 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -24,6 +24,8 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1836,7 +1838,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) int i,j,m,nn,datatype,cols; for (i = 0; i < n; i++) { - fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i); + fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i); j = 1; for (nn = 1; nn < ndata_atom; nn++) { @@ -1858,10 +1860,10 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) } } else if (datatype == BIGINT) { if (cols == 0) { - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } } } @@ -1984,7 +1986,7 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) int i,j,m,nn,datatype,cols; for (i = 0; i < n; i++) { - fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i); + fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i); j = 1; for (nn = 1; nn < ndata_vel; nn++) { @@ -2006,10 +2008,10 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) } } else if (datatype == BIGINT) { if (cols == 0) { - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } } } @@ -2448,11 +2450,11 @@ int AtomVec::process_fields(char *str, const char *default_str, Method *method) } // tokenize words in both strings + Tokenizer words(str, " "); + Tokenizer def_words(default_str, " "); - char *copy1,*copy2; - char **words,**defwords; - int nfield = tokenize(str,words,copy1); - int ndef = tokenize((char *) default_str,defwords,copy2); + int nfield = words.count(); + int ndef = def_words.count(); // process fields one by one, add to index vector @@ -2463,14 +2465,15 @@ int AtomVec::process_fields(char *str, const char *default_str, Method *method) int match; for (int i = 0; i < nfield; i++) { + const char * field = words[i].c_str(); // find field in master Atom::peratom list for (match = 0; match < nperatom; match++) - if (strcmp(words[i],peratom[match].name) == 0) break; + if (strcmp(field, peratom[match].name) == 0) break; if (match == nperatom) { char str[128]; - sprintf(str,"Peratom field %s not recognized",words[i]); + sprintf(str,"Peratom field %s not recognized", field); error->all(FLERR,str); } index[i] = match; @@ -2480,56 +2483,25 @@ int AtomVec::process_fields(char *str, const char *default_str, Method *method) for (match = 0; match < i; match++) if (index[i] == index[match]) { char str[128]; - sprintf(str,"Peratom field %s is repeated",words[i]); + sprintf(str,"Peratom field %s is repeated", field); error->all(FLERR,str); } // error if field is in default str for (match = 0; match < ndef; match++) - if (strcmp(words[i],defwords[match]) == 0) { + if (strcmp(field, def_words[match].c_str()) == 0) { char str[128]; - sprintf(str,"Peratom field %s is a default",words[i]); + sprintf(str,"Peratom field %s is a default", field); error->all(FLERR,str); } } - delete [] copy1; - delete [] copy2; - delete [] words; - delete [] defwords; - method->index = index; return nfield; } -/* ---------------------------------------------------------------------- - tokenize str into white-space separated words - return nwords = number of words - return words = vector of ptrs to each word - also return copystr since words points into it, caller will delete copystr -------------------------------------------------------------------------- */ - -int AtomVec::tokenize(char *str, char **&words, char *©str) -{ - int n = strlen(str) + 1; - copystr = new char[n]; - strcpy(copystr,str); - - int nword = atom->count_words(copystr); - words = new char*[nword]; - - nword = 0; - char *word = strtok(copystr," "); - while (word) { - words[nword++] = word; - word = strtok(NULL," "); - } - - return nword; -} - /* ---------------------------------------------------------------------- create a method data structs for processing fields ------------------------------------------------------------------------- */ diff --git a/src/atom_vec.h b/src/atom_vec.h index 46a241becb..eaff9b888a 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -234,7 +234,6 @@ class AtomVec : protected Pointers { int grow_nmax_bonus(int); void setup_fields(); int process_fields(char *, const char *, Method *); - int tokenize(char *, char **&, char *&); void create_method(int, Method *); void init_method(Method *); void destroy_method(Method *); diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 2f40e10fe3..7e599863c0 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -17,6 +17,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "tokenizer.h" using namespace LAMMPS_NS; @@ -513,15 +514,15 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, // identify unique words in concatenated string - char *copystr; - char **words; - int nwords = tokenize(concat,words,copystr); + Tokenizer words(concat, " "); + int nwords = words.count(); + int *unique = new int[nwords]; for (int i = 0; i < nwords; i++) { unique[i] = 1; for (int j = 0; j < i; j++) - if (strcmp(words[i],words[j]) == 0) unique[i] = 0; + if (words[i] == words[j]) unique[i] = 0; } // construct a new deduped string @@ -531,7 +532,7 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, for (int i = 0; i < nwords; i++) { if (!unique[i]) continue; - strcat(dedup,words[i]); + strcat(dedup,words[i].c_str()); if (i < nwords-1) strcat(dedup," "); } @@ -542,8 +543,6 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, // clean up - delete [] copystr; - delete [] words; delete [] unique; // return final concatenated, deduped string diff --git a/src/balance.cpp b/src/balance.cpp index c3b6f7d3bf..1df2116b72 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -16,7 +16,7 @@ Axel Kohlmeyer (Temple U), Iain Bethune (EPCC) ------------------------------------------------------------------------- */ -//#define BALANCE_DEBUG 1 +// #define BALANCE_DEBUG 1 #include "balance.h" #include @@ -39,6 +39,8 @@ #include "imbalance_var.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -366,12 +368,10 @@ void Balance::command(int narg, char **arg) bigint natoms; bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (natoms != atom->natoms) { - char str[128]; - sprintf(str,"Lost atoms via balance: original " BIGINT_FORMAT - " current " BIGINT_FORMAT,atom->natoms,natoms); - error->all(FLERR,str); - } + if (natoms != atom->natoms) + error->all(FLERR,fmt::format("Lost atoms via balance: " + "original {} current {}", + atom->natoms,natoms).c_str()); // imbfinal = final imbalance // set disable = 1, so weights no longer migrate with atoms @@ -382,60 +382,29 @@ void Balance::command(int narg, char **arg) // stats output - double stop_time = MPI_Wtime(); - if (me == 0) { - if (screen) { - fprintf(screen," rebalancing time: %g seconds\n",stop_time-start_time); - fprintf(screen," iteration count = %d\n",niter); - for (int i = 0; i < nimbalance; ++i) imbalances[i]->info(screen); - fprintf(screen," initial/final max load/proc = %g %g\n", - maxinit,maxfinal); - fprintf(screen," initial/final imbalance factor = %g %g\n", - imbinit,imbfinal); - } - if (logfile) { - fprintf(logfile," rebalancing time: %g seconds\n",stop_time-start_time); - fprintf(logfile," iteration count = %d\n",niter); - for (int i = 0; i < nimbalance; ++i) imbalances[i]->info(logfile); - fprintf(logfile," initial/final max load/proc = %g %g\n", - maxinit,maxfinal); - fprintf(logfile," initial/final imbalance factor = %g %g\n", - imbinit,imbfinal); - } - } + std::string mesg = fmt::format(" rebalancing time: {:.3f} seconds\n", + MPI_Wtime()-start_time); + mesg += fmt::format(" iteration count = {}\n",niter); + for (int i = 0; i < nimbalance; ++i) mesg += imbalances[i]->info(); + mesg += fmt::format(" initial/final maximal load/proc = {} {}\n" + " initial/final imbalance factor = {:.6g} {:.6g}\n", + maxinit,maxfinal,imbinit,imbfinal); - if (style != BISECTION) { - if (me == 0) { - if (screen) { - fprintf(screen," x cuts:"); - for (int i = 0; i <= comm->procgrid[0]; i++) - fprintf(screen," %g",comm->xsplit[i]); - fprintf(screen,"\n"); - fprintf(screen," y cuts:"); - for (int i = 0; i <= comm->procgrid[1]; i++) - fprintf(screen," %g",comm->ysplit[i]); - fprintf(screen,"\n"); - fprintf(screen," z cuts:"); - for (int i = 0; i <= comm->procgrid[2]; i++) - fprintf(screen," %g",comm->zsplit[i]); - fprintf(screen,"\n"); - } - if (logfile) { - fprintf(logfile," x cuts:"); - for (int i = 0; i <= comm->procgrid[0]; i++) - fprintf(logfile," %g",comm->xsplit[i]); - fprintf(logfile,"\n"); - fprintf(logfile," y cuts:"); - for (int i = 0; i <= comm->procgrid[1]; i++) - fprintf(logfile," %g",comm->ysplit[i]); - fprintf(logfile,"\n"); - fprintf(logfile," z cuts:"); - for (int i = 0; i <= comm->procgrid[2]; i++) - fprintf(logfile," %g",comm->zsplit[i]); - fprintf(logfile,"\n"); - } + if (style != BISECTION) { + mesg += " x cuts:"; + for (int i = 0; i <= comm->procgrid[0]; i++) + mesg += fmt::format(" {}",comm->xsplit[i]); + mesg += "\n y cuts:"; + for (int i = 0; i <= comm->procgrid[1]; i++) + mesg += fmt::format(" {}",comm->ysplit[i]); + mesg += "\n z cuts:"; + for (int i = 0; i <= comm->procgrid[2]; i++) + mesg += fmt::format(" {}",comm->zsplit[i]); + mesg += "\n"; } + + utils::logmesg(lmp,mesg); } } @@ -506,7 +475,9 @@ void Balance::options(int iarg, int narg, char **arg) if (outflag && comm->me == 0) { fp = fopen(arg[outarg],"w"); - if (fp == NULL) error->one(FLERR,"Cannot open (fix) balance output file"); + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open (fix) balance output file {}: {}", + arg[outarg], utils::getsyserror())); } } @@ -1191,8 +1162,7 @@ void Balance::dumpout(bigint tstep) double *boxlo = domain->boxlo; double *boxhi = domain->boxhi; - fprintf(fp,"ITEM: TIMESTEP\n"); - fprintf(fp,BIGINT_FORMAT "\n",tstep); + fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep); fprintf(fp,"ITEM: NUMBER OF NODES\n"); if (dimension == 2) fprintf(fp,"%d\n",4*nprocs); else fprintf(fp,"%d\n",8*nprocs); @@ -1267,8 +1237,7 @@ void Balance::dumpout(bigint tstep) // write out one square/cube per processor for 2d/3d - fprintf(fp,"ITEM: TIMESTEP\n"); - fprintf(fp,BIGINT_FORMAT "\n",tstep); + fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep); if (dimension == 2) fprintf(fp,"ITEM: NUMBER OF SQUARES\n"); else fprintf(fp,"ITEM: NUMBER OF CUBES\n"); fprintf(fp,"%d\n",nprocs); @@ -1312,14 +1281,11 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split) else if (bdim[idim] == Z) dim = "Z"; fprintf(stderr,"Dimension %s, Iteration %d\n",dim,m); - fprintf(stderr," Count:"); - for (i = 0; i < np; i++) fprintf(stderr," " BIGINT_FORMAT,count[i]); - fprintf(stderr,"\n"); fprintf(stderr," Sum:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,sum[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",sum[i]); fprintf(stderr,"\n"); fprintf(stderr," Target:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,target[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",target[i]); fprintf(stderr,"\n"); fprintf(stderr," Actual cut:"); for (i = 0; i <= np; i++) @@ -1332,20 +1298,16 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split) for (i = 0; i <= np; i++) fprintf(stderr," %g",lo[i]); fprintf(stderr,"\n"); fprintf(stderr," Low-sum:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,losum[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",losum[i]); fprintf(stderr,"\n"); fprintf(stderr," Hi:"); for (i = 0; i <= np; i++) fprintf(stderr," %g",hi[i]); fprintf(stderr,"\n"); fprintf(stderr," Hi-sum:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,hisum[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",hisum[i]); fprintf(stderr,"\n"); fprintf(stderr," Delta:"); for (i = 0; i < np; i++) fprintf(stderr," %g",split[i+1]-split[i]); fprintf(stderr,"\n"); - - bigint max = 0; - for (i = 0; i < np; i++) max = MAX(max,count[i]); - fprintf(stderr," Imbalance factor: %g\n",1.0*max*np/target[np]); } #endif diff --git a/src/bond.cpp b/src/bond.cpp index d16ce5fe0f..36d809123a 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -21,6 +21,8 @@ #include "atom_masks.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -254,7 +256,9 @@ void Bond::write_file(int narg, char **arg) FILE *fp; if (me == 0) { fp = fopen(arg[4],"a"); - if (fp == NULL) error->one(FLERR,"Cannot open bond_write file"); + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open bond_write file {}: {}", + arg[4], utils::getsyserror())); } // initialize potentials before evaluating bond potential diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index 3e20553cac..7bd65b795d 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -16,42 +16,36 @@ ------------------------------------------------------------------------- */ #include "bond_deprecated.h" -#include +#include #include "bond_hybrid.h" #include "comm.h" #include "force.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This bond style is no longer available"); -} - /* ---------------------------------------------------------------------- */ void BondDeprecated::settings(int, char **) { - const char *my_style = force->bond_style; + std::string my_style = force->bond_style; // hybrid substyles are created in BondHybrid::settings(), so when this is // called, our style was just added at the end of the list of substyles - if (strncmp(my_style,"hybrid",6) == 0) { + if (utils::strmatch(my_style,"^hybrid")) { BondHybrid *hybrid = (BondHybrid *)force->bond; my_style = hybrid->keywords[hybrid->nstyles]; } - if (strcmp(my_style,"DEPRECATED") == 0) { - writemsg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n",0); - + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This bond style is no longer available"); } diff --git a/src/change_box.cpp b/src/change_box.cpp index 7ae49ca776..f50ba23db4 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -26,6 +26,8 @@ #include "group.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -388,12 +390,10 @@ void ChangeBox::command(int narg, char **arg) bigint natoms; bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (natoms != atom->natoms && comm->me == 0) { - char str[128]; - sprintf(str,"Lost atoms via change_box: original " BIGINT_FORMAT - " current " BIGINT_FORMAT,atom->natoms,natoms); - error->warning(FLERR,str); - } + if (natoms != atom->natoms && comm->me == 0) + error->warning(FLERR,fmt::format("Lost atoms via change_box: " + "original {} current {}", + atom->natoms,natoms)); } /* ---------------------------------------------------------------------- diff --git a/src/comm.cpp b/src/comm.cpp index 6a762036d1..3df3cc4d44 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -35,6 +35,7 @@ #include "memory.h" #include "error.h" #include "update.h" +#include "fmt/format.h" #ifdef _OPENMP #include @@ -678,23 +679,19 @@ double Comm::get_comm_cutoff() if (!force->pair && (cutghostuser == 0.0)) { maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff); } else { - if ((me == 0) && (maxbondcutoff > maxcommcutoff)) { - char mesg[256]; - snprintf(mesg,256,"Communication cutoff %g is shorter than a bond " - "length based estimate of %g. This may lead to errors.", - maxcommcutoff,maxbondcutoff); - error->warning(FLERR,mesg); - } + if ((me == 0) && (maxbondcutoff > maxcommcutoff)) + error->warning(FLERR,fmt::format("Communication cutoff {} is shorter " + "than a bond length based estimate of " + "{}. This may lead to errors.", + maxcommcutoff,maxbondcutoff)); } // print warning if neighborlist cutoff overrides user cutoff if ((me == 0) && (update->setupflag == 1)) { - if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) { - char mesg[128]; - snprintf(mesg,128,"Communication cutoff adjusted to %g",maxcommcutoff); - error->warning(FLERR,mesg); - } + if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) + error->warning(FLERR,fmt::format("Communication cutoff adjusted to {}", + maxcommcutoff)); } return maxcommcutoff; @@ -1220,35 +1217,31 @@ void Comm::rendezvous_stats(int n, int nout, int nrvous, int nrvous_out, if (me == 0) { if (screen) { fprintf(screen,"Rendezvous balance and memory info: (tot,ave,max,min) \n"); - fprintf(screen," input datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_in_all/insize,1.0*size_in_all/nprocs/insize, - size_in_max/insize,size_in_min/insize); + fmt::print(screen," input datum count: {} {} {} {}\n", + size_in_all/insize,1.0*size_in_all/nprocs/insize, + size_in_max/insize,size_in_min/insize); fprintf(screen," input data (MB): %g %g %g %g\n", 1.0*size_in_all/mbytes,1.0*size_in_all/nprocs/mbytes, 1.0*size_in_max/mbytes,1.0*size_in_min/mbytes); if (outsize) - fprintf(screen," output datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_out_all/outsize,1.0*size_out_all/nprocs/outsize, - size_out_max/outsize,size_out_min/outsize); + fmt::print(screen," output datum count: {} {} {} {}\n", + size_out_all/outsize,1.0*size_out_all/nprocs/outsize, + size_out_max/outsize,size_out_min/outsize); else fprintf(screen," output datum count: %d %g %d %d\n",0,0.0,0,0); fprintf(screen," output data (MB): %g %g %g %g\n", 1.0*size_out_all/mbytes,1.0*size_out_all/nprocs/mbytes, 1.0*size_out_max/mbytes,1.0*size_out_min/mbytes); - fprintf(screen," input rvous datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize, - size_inrvous_max/insize,size_inrvous_min/insize); + fmt::print(screen," input rvous datum count: {} {} {} {}\n", + size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize, + size_inrvous_max/insize,size_inrvous_min/insize); fprintf(screen," input rvous data (MB): %g %g %g %g\n", 1.0*size_inrvous_all/mbytes,1.0*size_inrvous_all/nprocs/mbytes, 1.0*size_inrvous_max/mbytes,1.0*size_inrvous_min/mbytes); if (outsize) - fprintf(screen," output rvous datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize, - size_outrvous_max/outsize,size_outrvous_min/outsize); + fmt::print(screen," output rvous datum count: {} {} {} {}\n", + size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize, + size_outrvous_max/outsize,size_outrvous_min/outsize); else fprintf(screen," output rvous datum count: %d %g %d %d\n",0,0.0,0,0); fprintf(screen," output rvous data (MB): %g %g %g %g\n", diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index 1db78b6bdf..356e6b372a 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -12,28 +12,25 @@ ------------------------------------------------------------------------- */ #include "compute_deprecated.h" -#include +#include #include "comm.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This compute style is no longer available"); -} - /* ---------------------------------------------------------------------- */ ComputeDeprecated::ComputeDeprecated(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (strcmp(style,"DEPRECATED") == 0) { - writemsg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n",0); + std::string my_style = style; + + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This compute style is no longer available"); } diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 5325b8b9b1..526a2069e6 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -38,6 +38,10 @@ #include "error.h" #include "memory.h" +#include +#include "utils.h" +#include "fmt/format.h" + using namespace LAMMPS_NS; using namespace MathConst; @@ -581,20 +585,11 @@ void CreateAtoms::command(int narg, char **arg) // print status MPI_Barrier(world); - double time2 = MPI_Wtime(); - - if (me == 0) { - if (screen) { - fprintf(screen,"Created " BIGINT_FORMAT " atoms\n", - atom->natoms-natoms_previous); - fprintf(screen," create_atoms CPU = %g secs\n",time2-time1); - } - if (logfile) { - fprintf(logfile,"Created " BIGINT_FORMAT " atoms\n", - atom->natoms-natoms_previous); - fprintf(logfile," create_atoms CPU = %g secs\n",time2-time1); - } - } + if (me == 0) + utils::logmesg(lmp, fmt::format("Created {} atoms\n" + " create_atoms CPU = {:.3f} seconds\n", + atom->natoms - natoms_previous, + MPI_Wtime() - time1)); } /* ---------------------------------------------------------------------- diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 437f5959db..e210a5e061 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -20,6 +20,7 @@ #include "create_bonds.h" #include #include +#include #include "atom.h" #include "domain.h" #include "force.h" @@ -30,6 +31,8 @@ #include "group.h" #include "special.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -318,19 +321,9 @@ void CreateBonds::many() bigint nadd_bonds = atom->nbonds - nbonds_previous; - if (comm->me == 0) { - if (screen) { - fprintf(screen,"Added " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - nadd_bonds,atom->nbonds); - } - - if (logfile) { - fprintf(logfile,"Added " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - nadd_bonds,atom->nbonds); - } - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("Added {} bonds, new total = {}\n", + nadd_bonds,atom->nbonds)); } /* ---------------------------------------------------------------------- */ diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index e8d9c5d53b..ba8940de95 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -34,8 +34,11 @@ #include "random_mars.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" #include +#include using namespace LAMMPS_NS; @@ -176,53 +179,23 @@ void DeleteAtoms::command(int narg, char **arg) bigint ndelete_impropers = nimpropers_previous - atom->nimpropers; if (comm->me == 0) { - if (screen) { - fprintf(screen,"Deleted " BIGINT_FORMAT - " atoms, new total = " BIGINT_FORMAT "\n", - ndelete,atom->natoms); - if (bond_flag || mol_flag) { - if (nbonds_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - ndelete_bonds,atom->nbonds); - if (nangles_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " angles, new total = " BIGINT_FORMAT "\n", - ndelete_angles,atom->nangles); - if (ndihedrals_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " dihedrals, new total = " BIGINT_FORMAT "\n", - ndelete_dihedrals,atom->ndihedrals); - if (nimpropers_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " impropers, new total = " BIGINT_FORMAT "\n", - ndelete_impropers,atom->nimpropers); - } - } - - if (logfile) { - fprintf(logfile,"Deleted " BIGINT_FORMAT - " atoms, new total = " BIGINT_FORMAT "\n", - ndelete,atom->natoms); - if (bond_flag || mol_flag) { - if (nbonds_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - ndelete_bonds,atom->nbonds); - if (nangles_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " angles, new total = " BIGINT_FORMAT "\n", - ndelete_angles,atom->nangles); - if (ndihedrals_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " dihedrals, new total = " BIGINT_FORMAT "\n", - ndelete_dihedrals,atom->ndihedrals); - if (nimpropers_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " impropers, new total = " BIGINT_FORMAT "\n", - ndelete_impropers,atom->nimpropers); - } + std::string mesg = fmt::format("Deleted {} atoms, new total = {}\n", + ndelete,atom->natoms); + if (bond_flag || mol_flag) { + if (nbonds_previous) + mesg += fmt::format("Deleted {} bonds, new total = {}\n", + ndelete_bonds,atom->nbonds); + if (nangles_previous) + mesg += fmt::format("Deleted {} angles, new total = {}\n", + ndelete_angles,atom->nangles); + if (ndihedrals_previous) + mesg += fmt::format("Deleted {} dihedrals, new total = {}\n", + ndelete_dihedrals,atom->ndihedrals); + if (nimpropers_previous) + mesg += fmt::format("Deleted {} impropers, new total = {}\n", + ndelete_impropers,atom->nimpropers); } + utils::logmesg(lmp,mesg); } } diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index c450f77ee7..99c0f1b951 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -15,6 +15,7 @@ #include #include #include +#include #include "atom.h" #include "atom_vec.h" #include "domain.h" @@ -23,6 +24,8 @@ #include "group.h" #include "special.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -535,50 +538,25 @@ void DeleteBonds::command(int narg, char **arg) } if (comm->me == 0) { - if (atom->avec->bonds_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nbonds,bond_on,bond_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nbonds,bond_on,bond_off); - } - if (atom->avec->angles_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total angles, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nangles,angle_on,angle_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total angles, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nangles,angle_on,angle_off); - } - if (atom->avec->dihedrals_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total dihedrals, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->ndihedrals,dihedral_on,dihedral_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total dihedrals, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->ndihedrals,dihedral_on,dihedral_off); - } - if (atom->avec->impropers_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total impropers, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->nimpropers,improper_on,improper_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total impropers, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->nimpropers,improper_on,improper_off); - } + if (atom->avec->bonds_allow) + utils::logmesg(lmp,fmt::format(" {} total bonds, " + "{} turned on, {} turned off\n", + atom->nbonds,bond_on,bond_off)); + + if (atom->avec->angles_allow) + utils::logmesg(lmp,fmt::format(" {} total angles, " + "{} turned on, {} turned off\n", + atom->nangles,angle_on,angle_off)); + + if (atom->avec->dihedrals_allow) + utils::logmesg(lmp,fmt::format(" {} total dihedrals, " + "{} turned on, {} turned off\n", + atom->ndihedrals,dihedral_on,dihedral_off)); + + if (atom->avec->impropers_allow) + utils::logmesg(lmp,fmt::format(" {} total impropers, " + "{} turned on, {} turned off\n", + atom->nimpropers,improper_on,improper_off)); } // re-compute special list if requested diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index 0205b1b887..a44dcae9d9 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -16,42 +16,35 @@ ------------------------------------------------------------------------- */ #include "dihedral_deprecated.h" -#include +#include #include "dihedral_hybrid.h" #include "comm.h" #include "force.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This dihedral style is no longer available"); -} - /* ---------------------------------------------------------------------- */ void DihedralDeprecated::settings(int, char **) { - const char *my_style = force->dihedral_style; + std::string my_style = force->dihedral_style; - // hybrid substyles are created in DihedralHybrid::settings(), so when this is - // called, our style was just added at the end of the list of substyles + // hybrid substyles are created in DihedralHybrid::settings(), + // so when this is called, our style was just added at the end + // of the list of substyles - if (strncmp(my_style,"hybrid",6) == 0) { + if (utils::strmatch(my_style,"^hybrid")) { DihedralHybrid *hybrid = (DihedralHybrid *)force->dihedral; my_style = hybrid->keywords[hybrid->nstyles]; } - if (strcmp(my_style,"DEPRECATED") == 0) { - writemsg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n",0); - + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This dihedral style is no longer available"); } - - diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index dc94c3ed35..748adca811 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -34,6 +34,7 @@ #include "math_extra.h" #include "memory.h" #include "error.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -353,12 +354,10 @@ void DisplaceAtoms::command(int narg, char **arg) bigint natoms; bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (natoms != atom->natoms && comm->me == 0) { - char str[128]; - sprintf(str,"Lost atoms via displace_atoms: original " BIGINT_FORMAT - " current " BIGINT_FORMAT,atom->natoms,natoms); - error->warning(FLERR,str); - } + if (natoms != atom->natoms && comm->me == 0) + error->warning(FLERR,fmt::format("Lost atoms via displace_atoms: " + "original {} current {}", + atom->natoms,natoms)); } /* ---------------------------------------------------------------------- diff --git a/src/domain.cpp b/src/domain.cpp index e1a9744fde..2d6d52c369 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -39,6 +39,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -157,7 +158,7 @@ void Domain::init() std::string mesg = "Must not have multiple fixes change box parameter "; #define CHECK_BOX_FIX_ERROR(par) \ - if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par).c_str()) + if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par)) CHECK_BOX_FIX_ERROR(x); CHECK_BOX_FIX_ERROR(y); @@ -1761,8 +1762,7 @@ void Domain::add_region(int narg, char **arg) if (lmp->suffix_enable) { if (lmp->suffix) { - char estyle[256]; - snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix); + std::string estyle = std::string(arg[1]) + "/" + lmp->suffix; if (region_map->find(estyle) != region_map->end()) { RegionCreator region_creator = (*region_map)[estyle]; regions[nregion] = region_creator(lmp, narg, arg); @@ -1773,8 +1773,7 @@ void Domain::add_region(int narg, char **arg) } if (lmp->suffix2) { - char estyle[256]; - snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix2); + std::string estyle = std::string(arg[1]) + "/" + lmp->suffix2; if (region_map->find(estyle) != region_map->end()) { RegionCreator region_creator = (*region_map)[estyle]; regions[nregion] = region_creator(lmp, narg, arg); @@ -1788,7 +1787,7 @@ void Domain::add_region(int narg, char **arg) if (region_map->find(arg[1]) != region_map->end()) { RegionCreator region_creator = (*region_map)[arg[1]]; regions[nregion] = region_creator(lmp, narg, arg); - } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp).c_str()); + } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp)); // initialize any region variables via init() // in case region is used between runs, e.g. to print a variable @@ -1935,33 +1934,20 @@ void Domain::set_box(int narg, char **arg) print box info, orthogonal or triclinic ------------------------------------------------------------------------- */ -void Domain::print_box(const char *str) +void Domain::print_box(const std::string &prefix) { if (comm->me == 0) { - if (screen) { - if (triclinic == 0) - fprintf(screen,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n", - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]); - else { - char *format = (char *) - "%striclinic box = (%g %g %g) to (%g %g %g) with tilt (%g %g %g)\n"; - fprintf(screen,format, - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2], - xy,xz,yz); - } - } - if (logfile) { - if (triclinic == 0) - fprintf(logfile,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n", - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]); - else { - char *format = (char *) - "%striclinic box = (%g %g %g) to (%g %g %g) with tilt (%g %g %g)\n"; - fprintf(logfile,format, - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2], - xy,xz,yz); - } + std::string mesg = prefix; + if (triclinic == 0) { + mesg += fmt::format("orthogonal box = ({} {} {}) to ({} {} {})\n", + boxlo[0],boxlo[1],boxlo[2], + boxhi[0],boxhi[1],boxhi[2]); + } else { + mesg += fmt::format("triclinic box = ({} {} {}) to ({} {} {}) " + "with tilt ({} {} {})\n",boxlo[0],boxlo[1], + boxlo[2],boxhi[0],boxhi[1],boxhi[2],xy,xz,yz); } + utils::logmesg(lmp,mesg); } } diff --git a/src/domain.h b/src/domain.h index 0ce31a8b4a..58b935ce01 100644 --- a/src/domain.h +++ b/src/domain.h @@ -131,7 +131,7 @@ class Domain : protected Pointers { int find_region(char *); void set_boundary(int, char **, int); void set_box(int, char **); - void print_box(const char *); + void print_box(const std::string &); void boundary_string(char *); virtual void lamda2x(int); diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index 4263b9801f..3dae66248d 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -12,29 +12,25 @@ ------------------------------------------------------------------------- */ #include "dump_deprecated.h" -#include +#include #include "comm.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This dump style is no longer available"); -} - /* ---------------------------------------------------------------------- */ DumpDeprecated::DumpDeprecated(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg) { - if (strcmp(style,"DEPRECATED") == 0) { - writemsg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n",0); + std::string my_style = style; + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This dump style is no longer available"); } diff --git a/src/error.cpp b/src/error.cpp index 0883387f4d..392624f40b 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -15,10 +15,13 @@ #include #include #include +#include #include "universe.h" #include "output.h" #include "input.h" #include "accelerator_kokkos.h" +#include "utils.h" +#include "fmt/format.h" #if defined(LAMMPS_EXCEPTIONS) #include "update.h" @@ -28,23 +31,19 @@ using namespace LAMMPS_NS; // helper function to truncate a string to a segment starting with "src/"; -static const char *truncpath(const char *path) +static std::string truncpath(const std::string &path) { - if (path) { - int len = strlen(path); - for (int i = len-4; i > 0; --i) { - if (strncmp("src/",path+i,4) == 0) - return path+i; - } - } - return path; + std::size_t found = path.find("src/"); + if (found != std::string::npos) + return path.substr(found); + else return path; } /* ---------------------------------------------------------------------- */ Error::Error(LAMMPS *lmp) : Pointers(lmp) { #ifdef LAMMPS_EXCEPTIONS - last_error_message = NULL; + last_error_message.clear(); last_error_type = ERROR_NONE; #endif } @@ -55,15 +54,14 @@ Error::Error(LAMMPS *lmp) : Pointers(lmp) { no abort, so insure all procs in universe call, else will hang ------------------------------------------------------------------------- */ -void Error::universe_all(const char *file, int line, const char *str) +void Error::universe_all(const std::string &file, int line, const std::string &str) { MPI_Barrier(universe->uworld); - + std::string mesg = fmt::format("ERROR: {} ({}:{})\n", + str,truncpath(file),line); if (universe->me == 0) { - if (universe->uscreen) fprintf(universe->uscreen, - "ERROR: %s (%s:%d)\n",str,truncpath(file),line); - if (universe->ulogfile) fprintf(universe->ulogfile, - "ERROR: %s (%s:%d)\n",str,truncpath(file),line); + if (universe->uscreen) fputs(mesg.c_str(),universe->uscreen); + if (universe->ulogfile) fputs(mesg.c_str(),universe->ulogfile); } if (output) delete output; @@ -80,9 +78,7 @@ void Error::universe_all(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); - throw LAMMPSException(msg); + throw LAMMPSException(mesg); #else if (lmp->kokkos) Kokkos::finalize(); MPI_Finalize(); @@ -95,11 +91,11 @@ void Error::universe_all(const char *file, int line, const char *str) forces abort of entire universe if any proc in universe calls ------------------------------------------------------------------------- */ -void Error::universe_one(const char *file, int line, const char *str) +void Error::universe_one(const std::string &file, int line, const std::string &str) { - if (universe->uscreen) - fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n", - universe->me,str,truncpath(file),line); + std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", + universe->me,str,truncpath(file),line); + if (universe->uscreen) fputs(mesg.c_str(),universe->uscreen); #ifdef LAMMPS_EXCEPTIONS @@ -108,9 +104,7 @@ void Error::universe_one(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); - throw LAMMPSAbortException(msg, universe->uworld); + throw LAMMPSAbortException(mesg, universe->uworld); #else MPI_Abort(universe->uworld,1); #endif @@ -121,11 +115,11 @@ void Error::universe_one(const char *file, int line, const char *str) prints a warning message to the screen ------------------------------------------------------------------------- */ -void Error::universe_warn(const char *file, int line, const char *str) +void Error::universe_warn(const std::string &file, int line, const std::string &str) { if (universe->uscreen) - fprintf(universe->uscreen,"WARNING on proc %d: %s (%s:%d)\n", - universe->me,str,truncpath(file),line); + fmt::print(universe->uscreen,"WARNING on proc {}: {} ({}:{})\n", + universe->me,str,truncpath(file),line); } /* ---------------------------------------------------------------------- @@ -135,23 +129,19 @@ void Error::universe_warn(const char *file, int line, const char *str) force MPI_Abort if running in multi-partition mode ------------------------------------------------------------------------- */ -void Error::all(const char *file, int line, const char *str) +void Error::all(const std::string &file, int line, const std::string &str) { MPI_Barrier(world); int me; - const char *lastcmd = (const char*)"(unknown)"; + std::string lastcmd = "(unknown)"; MPI_Comm_rank(world,&me); if (me == 0) { if (input && input->line) lastcmd = input->line; - if (screen) fprintf(screen,"ERROR: %s (%s:%d)\n" - "Last command: %s\n", - str,truncpath(file),line,lastcmd); - if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n" - "Last command: %s\n", - str,truncpath(file),line,lastcmd); + utils::logmesg(lmp,fmt::format("ERROR: {} ({}:{})\nLast command: {}\n", + str,truncpath(file),line,lastcmd)); } #ifdef LAMMPS_EXCEPTIONS @@ -161,8 +151,8 @@ void Error::all(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); + std::string msg = fmt::format("ERROR: {} ({}:{})\n", + str, truncpath(file), line); if (universe->nworlds > 1) { throw LAMMPSAbortException(msg, universe->uworld); @@ -188,24 +178,20 @@ void Error::all(const char *file, int line, const char *str) forces abort of entire world (and universe) if any proc in world calls ------------------------------------------------------------------------- */ -void Error::one(const char *file, int line, const char *str) +void Error::one(const std::string &file, int line, const std::string &str) { int me; - const char *lastcmd = (const char*)"(unknown)"; + std::string lastcmd = "(unknown)"; MPI_Comm_rank(world,&me); if (input && input->line) lastcmd = input->line; - if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n" - "Last command: %s\n", - me,str,truncpath(file),line,lastcmd); - if (logfile) fprintf(logfile,"ERROR on proc %d: %s (%s:%d)\n" - "Last command: %s\n", - me,str,truncpath(file),line,lastcmd); + std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", + me,str,truncpath(file),line,lastcmd); + utils::logmesg(lmp,mesg); if (universe->nworlds > 1) if (universe->uscreen) - fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n", - universe->me,str,truncpath(file),line); + fputs(mesg.c_str(),universe->uscreen); #ifdef LAMMPS_EXCEPTIONS @@ -214,9 +200,7 @@ void Error::one(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR on proc %d: %s (%s:%d)\n", me, str, truncpath(file), line); - throw LAMMPSAbortException(msg, world); + throw LAMMPSAbortException(mesg, world); #else if (screen) fflush(screen); if (logfile) fflush(logfile); @@ -229,11 +213,12 @@ void Error::one(const char *file, int line, const char *str) only write to screen if non-NULL on this proc since could be file ------------------------------------------------------------------------- */ -void Error::warning(const char *file, int line, const char *str, int logflag) +void Error::warning(const std::string &file, int line, const std::string &str, int logflag) { - if (screen) fprintf(screen,"WARNING: %s (%s:%d)\n",str,truncpath(file),line); - if (logflag && logfile) fprintf(logfile,"WARNING: %s (%s:%d)\n", - str,truncpath(file),line); + std::string mesg = fmt::format("WARNING: {} ({}:{})\n", + str,truncpath(file),line); + if (screen) fputs(mesg.c_str(),screen); + if (logflag && logfile) fputs(mesg.c_str(),logfile); } /* ---------------------------------------------------------------------- @@ -241,10 +226,12 @@ void Error::warning(const char *file, int line, const char *str, int logflag) write message to screen and logfile (if logflag is set) ------------------------------------------------------------------------- */ -void Error::message(const char *file, int line, const char *str, int logflag) +void Error::message(const std::string &file, int line, const std::string &str, int logflag) { - if (screen) fprintf(screen,"%s (%s:%d)\n",str,truncpath(file),line); - if (logflag && logfile) fprintf(logfile,"%s (%s:%d)\n",str,truncpath(file),line); + std::string mesg = fmt::format("{} ({}:{})\n",str,truncpath(file),line); + + if (screen) fputs(mesg.c_str(),screen); + if (logflag && logfile) fputs(mesg.c_str(),logfile); } /* ---------------------------------------------------------------------- @@ -273,7 +260,7 @@ void Error::done(int status) compiled with -DLAMMPS_EXCEPTIONS) ------------------------------------------------------------------------- */ -char * Error::get_last_error() const +std::string Error::get_last_error() const { return last_error_message; } @@ -293,16 +280,9 @@ ErrorType Error::get_last_error_type() const (only used if compiled with -DLAMMPS_EXCEPTIONS) ------------------------------------------------------------------------- */ -void Error::set_last_error(const char * msg, ErrorType type) +void Error::set_last_error(const std::string &msg, ErrorType type) { - delete [] last_error_message; - - if(msg) { - last_error_message = new char[strlen(msg)+1]; - strcpy(last_error_message, msg); - } else { - last_error_message = NULL; - } + last_error_message = msg; last_error_type = type; } #endif diff --git a/src/error.h b/src/error.h index b66fe4a13b..23f7f64cf3 100644 --- a/src/error.h +++ b/src/error.h @@ -15,6 +15,7 @@ #define LMP_ERROR_H #include "pointers.h" +#include #ifdef LAMMPS_EXCEPTIONS #include "exceptions.h" @@ -26,23 +27,23 @@ class Error : protected Pointers { public: Error(class LAMMPS *); - void universe_all(const char *, int, const char *); - void universe_one(const char *, int, const char *); - void universe_warn(const char *, int, const char *); + void universe_all(const std::string &, int, const std::string &); + void universe_one(const std::string &, int, const std::string &); + void universe_warn(const std::string &, int, const std::string &); - void all(const char *, int, const char *); - void one(const char *, int, const char *); - void warning(const char *, int, const char *, int = 1); - void message(const char *, int, const char *, int = 1); + void all(const std::string &, int, const std::string &); + void one(const std::string &, int, const std::string &); + void warning(const std::string &, int, const std::string &, int = 1); + void message(const std::string &, int, const std::string &, int = 1); void done(int = 0); // 1 would be fully backwards compatible #ifdef LAMMPS_EXCEPTIONS - char * get_last_error() const; + std::string get_last_error() const; ErrorType get_last_error_type() const; - void set_last_error(const char * msg, ErrorType type = ERROR_NORMAL); + void set_last_error(const std::string &msg, ErrorType type = ERROR_NORMAL); private: - char * last_error_message; + std::string last_error_message; ErrorType last_error_type; #endif }; diff --git a/src/exceptions.h b/src/exceptions.h index 121991afc5..db17a6526a 100644 --- a/src/exceptions.h +++ b/src/exceptions.h @@ -25,7 +25,7 @@ class LAMMPSException : public std::exception public: std::string message; - LAMMPSException(std::string msg) : message(msg) { + LAMMPSException(const std::string &msg) : message(msg) { } ~LAMMPSException() throw() { @@ -40,7 +40,7 @@ class LAMMPSAbortException : public LAMMPSException { public: MPI_Comm universe; - LAMMPSAbortException(std::string msg, MPI_Comm universe) : + LAMMPSAbortException(const std::string &msg, MPI_Comm universe) : LAMMPSException(msg), universe(universe) { diff --git a/src/fix.h b/src/fix.h index 558caf23e9..1cb1cc3ca4 100644 --- a/src/fix.h +++ b/src/fix.h @@ -137,7 +137,7 @@ class Fix : protected Pointers { virtual void end_of_step() {} virtual void post_run() {} virtual void write_restart(FILE *) {} - virtual void write_restart_file(char *) {} + virtual void write_restart_file(const char *) {} virtual void restart(char *) {} virtual void grow_arrays(int) {} diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 0ebdddb9df..2987783b2a 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -27,6 +27,8 @@ #include "variable.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -223,11 +225,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/chunk file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/chunk file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 0a8a4cd17f..2231611d1e 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -30,6 +30,8 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -148,11 +150,9 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/correlate file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/correlate file {}:"" {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 1a292bf8d2..d0bedba34a 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -25,6 +25,8 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -963,11 +965,9 @@ void FixAveHisto::options(int iarg, int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/histo file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/histo file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"kind") == 0) { diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 9b8dd13f05..84c5c04f11 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -28,6 +28,8 @@ #include "variable.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -1043,11 +1045,9 @@ void FixAveTime::options(int iarg, int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/time file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/time file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index 855869a574..f7012e5565 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -120,7 +120,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) : "calculate a global scalar or vector"); if (pvindex && pvindex > f->size_vector) error->all(FLERR,"Fix controller fix vector is accessed out-of-range"); - } else if (pvwhich == FIX) { + } else if (pvwhich == VARIABLE) { int ivariable = input->variable->find(pvID); if (ivariable < 0) error->all(FLERR,"Variable name for fix controller does not exist"); diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index 0c212668b3..c6313bd872 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -12,39 +12,37 @@ ------------------------------------------------------------------------- */ #include "fix_deprecated.h" -#include +#include #include "comm.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This fix style is no longer available"); -} - /* ---------------------------------------------------------------------- */ FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (strcmp(style,"DEPRECATED") == 0) { - writemsg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n",0); + std::string my_style = style; - } else if (strncmp(style,"ave/spatial",11) == 0) { - writemsg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere' have " - "been replaced\nby the more general fix ave/chunk and compute " - "chunk/atom commands.\nAll ave/spatial and ave/spatial/sphere " - "functionality is available in these\nnew commands. These " - "ave/spatial keywords & options are part of fix ave/chunk:\n" - " Nevery, Nrepeat, Nfreq, input values, norm, ave, file, " - "overwrite, title123\nThese ave/spatial keywords & options for " - "binning are part of compute chunk/atom:\n dim, origin, delta," - " region, bound, discard, units\n\n"); + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n"); + return; + } else if (utils::strmatch(my_style,"^ave/spatial")) { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere'" + " have been replaced\nby the more general fix ave/chunk " + "and compute chunk/atom commands.\nAll ave/spatial and " + "ave/spatial/sphere functionality is available in these" + "\nnew commands. These ave/spatial keywords & options are" + " part of fix ave/chunk:\n Nevery, Nrepeat, Nfreq, input" + " values, norm, ave, file, overwrite, title123\nThese " + "ave/spatial keywords & options for binning are part of " + "compute chunk/atom:\n dim, origin, delta, region, " + "bound, discard, units\n\n"); } + + lmp->error->all(FLERR,"This fix style is no longer available"); } diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index 3edd24e9af..7dd8c08204 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -19,6 +19,7 @@ #include "modify.h" #include "respa.h" #include "error.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -76,11 +77,9 @@ void FixEnforce2D::init() if (modify->fix[i]->enforce2d_flag) { if (myindex < 0) flist[nfixlist++] = modify->fix[i]; - else { - char msg[256]; - snprintf(msg,256,"Fix enforce2d must be defined after fix %s",modify->fix[i]->style); - error->all(FLERR,msg); - } + else + error->all(FLERR,fmt::format("Fix enforce2d must be defined after fix {}", + modify->fix[i]->style)); } if (modify->fix[i] == this) myindex = i; } diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 54a706d24b..8a988c8dac 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -21,6 +21,8 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -65,11 +67,9 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) : if (me == 0) { if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); else fp = fopen(arg[iarg+1],"a"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix print file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix print file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"screen") == 0) { diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 555114e4f9..aeea9a7dca 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -18,6 +18,8 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -217,14 +219,11 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(buf); *next = '\n'; - if (nwords != nvalue+1) { - char str[128]; - snprintf(str,128,"Incorrect %s format in data file",keyword); - error->all(FLERR,str); - } + if (nwords != nvalue+1) + error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword)); char **values = new char*[nwords]; @@ -238,28 +237,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, next = strchr(buf,'\n'); values[0] = strtok(buf," \t\n\r\f"); - if (values[0] == NULL) { - char str[128]; - snprintf(str,128,"Too few lines in %s section of data file",keyword); - error->one(FLERR,str); - } + if (values[0] == NULL) + error->all(FLERR,fmt::format("Too few lines in {} section of data file",keyword)); + int format_ok = 1; for (j = 1; j < nwords; j++) { values[j] = strtok(NULL," \t\n\r\f"); if (values[j] == NULL) format_ok = 0; } - if (!format_ok) { - char str[128]; - snprintf(str,128,"Incorrect %s format in data file",keyword); - error->all(FLERR,str); - } + if (!format_ok) + error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword)); itag = ATOTAGINT(values[0]) + id_offset; - if (itag <= 0 || itag > map_tag_max) { - char str[128]; - snprintf(str,128,"Invalid atom ID in %s section of data file",keyword); - error->one(FLERR,str); - } + if (itag <= 0 || itag > map_tag_max) + error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of " + "data file",itag, keyword)); // assign words in line to per-atom vectors diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index 2214cbe80c..07ff7dc13c 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -29,6 +29,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -82,8 +83,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"bond") == 0) { if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = BOND; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); @@ -97,8 +98,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"lbound") == 0) { if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = LBOUND; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); @@ -112,9 +113,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = ANGLE; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); - ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); + ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); target[nrestrain] = force->numeric(FLERR,arg[iarg+6]); @@ -124,10 +125,10 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = DIHEDRAL; mult[nrestrain] = 1; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); - ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]); - ids[nrestrain][3] = force->inumeric(FLERR,arg[iarg+4]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); + ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]); + ids[nrestrain][3] = force->tnumeric(FLERR,arg[iarg+4]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); target[nrestrain] = force->numeric(FLERR,arg[iarg+7]); @@ -271,24 +272,16 @@ void FixRestrain::restrain_bond(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}", ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; - if (i1 == -1 || i2 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}", ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } delx = x[i1][0] - x[i2][0]; @@ -352,24 +345,16 @@ void FixRestrain::restrain_lbound(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; - if (i1 == -1 || i2 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } delx = x[i1][0] - x[i2][0]; @@ -442,27 +427,17 @@ void FixRestrain::restrain_angle(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1 || i3 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i3 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],comm->me,update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) && (i3 == -1 || i3 >= nlocal)) return; - if (i1 == -1 || i2 == -1 || i3 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1 || i3 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],comm->me,update->ntimestep)); } // 1st bond @@ -572,27 +547,19 @@ void FixRestrain::restrain_dihedral(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1 || i3 == -1 || i4 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2],ids[m][3], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i3 == -1 || i4 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],ids[m][3],comm->me, + update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) && (i3 == -1 || i3 >= nlocal) && (i4 == -1 || i3 >= nlocal)) return; - if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2],ids[m][3], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],ids[m][3],comm->me, + update->ntimestep)); } // 1st bond @@ -648,21 +615,18 @@ void FixRestrain::restrain_dihedral(int m) int me; MPI_Comm_rank(world,&me); if (screen) { - char str[128]; - sprintf(str,"Restrain problem: %d " BIGINT_FORMAT " " - TAGINT_FORMAT " " TAGINT_FORMAT " " - TAGINT_FORMAT " " TAGINT_FORMAT, - me,update->ntimestep, - atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); + std::string str = fmt::format("Restrain problem: {} {} {} {} {} {}", + me,update->ntimestep,atom->tag[i1], + atom->tag[i2],atom->tag[i3],atom->tag[i4]); error->warning(FLERR,str); - fprintf(screen," 1st atom: %d %g %g %g\n", - me,x[i1][0],x[i1][1],x[i1][2]); - fprintf(screen," 2nd atom: %d %g %g %g\n", - me,x[i2][0],x[i2][1],x[i2][2]); - fprintf(screen," 3rd atom: %d %g %g %g\n", - me,x[i3][0],x[i3][1],x[i3][2]); - fprintf(screen," 4th atom: %d %g %g %g\n", - me,x[i4][0],x[i4][1],x[i4][2]); + fmt::print(screen," 1st atom: {} {} {} {}\n" + " 2nd atom: {} {} {} {}\n" + " 3rd atom: {} {} {} {}\n" + " 4th atom: {} {} {} {}\n", + comm->me,x[i1][0],x[i1][1],x[i1][2], + comm->me,x[i2][0],x[i2][1],x[i2][2], + comm->me,x[i3][0],x[i3][1],x[i3][2], + comm->me,x[i4][0],x[i4][1],x[i4][2]); } } diff --git a/src/fix_restrain.h b/src/fix_restrain.h index 3497b7daf5..fa78f676e3 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -43,7 +43,7 @@ class FixRestrain : public Fix { int nrestrain,maxrestrain; int *rstyle; int *mult; - int **ids; + tagint **ids; double *kstart,*kstop,*deqstart,*deqstop,*target; double *cos_target,*sin_target; double energy,energy_all; diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index 604660e7c4..a174c2efa4 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -30,6 +30,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -73,11 +74,9 @@ nfileevery(0), fp(NULL), xf(NULL), xold(NULL) if (narg != 7) error->all(FLERR,"Illegal fix tmd command"); if (me == 0) { fp = fopen(arg[6],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix tmd file %s",arg[6]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix tmd file {}: {}", + arg[6], utils::getsyserror())); fprintf(fp,"%s %s\n","# Step rho_target rho_old gamma_back", "gamma_forward lambda work_lambda work_analytical"); } @@ -447,12 +446,12 @@ void FixTMD::readfile(char *file) zprd = hi - lo; bufptr = next + 1; continue; - } else if (atom->count_words(bufptr) == 4) { + } else if (utils::count_words(bufptr) == 4) { if (xprd >= 0.0 || yprd >= 0.0 || zprd >= 0.0) error->all(FLERR,"Incorrect format in TMD target file"); imageflag = 0; firstline = 0; - } else if (atom->count_words(bufptr) == 7) { + } else if (utils::count_words(bufptr) == 7) { if (xprd < 0.0 || yprd < 0.0 || zprd < 0.0) error->all(FLERR,"Incorrect format in TMD target file"); imageflag = 1; diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h new file mode 100644 index 0000000000..421d464ad8 --- /dev/null +++ b/src/fmt/chrono.h @@ -0,0 +1,1119 @@ +// Formatting library for C++ - chrono support +// +// Copyright (c) 2012 - present, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_CHRONO_H_ +#define FMT_CHRONO_H_ + +#include +#include +#include +#include + +#include "format.h" +#include "locale.h" + +FMT_BEGIN_NAMESPACE + +// Enable safe chrono durations, unless explicitly disabled. +#ifndef FMT_SAFE_DURATION_CAST +# define FMT_SAFE_DURATION_CAST 1 +#endif +#if FMT_SAFE_DURATION_CAST + +// For conversion between std::chrono::durations without undefined +// behaviour or erroneous results. +// This is a stripped down version of duration_cast, for inclusion in fmt. +// See https://github.com/pauldreik/safe_duration_cast +// +// Copyright Paul Dreik 2019 +namespace safe_duration_cast { + +template ::value && + std::numeric_limits::is_signed == + std::numeric_limits::is_signed)> +FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { + ec = 0; + using F = std::numeric_limits; + using T = std::numeric_limits; + static_assert(F::is_integer, "From must be integral"); + static_assert(T::is_integer, "To must be integral"); + + // A and B are both signed, or both unsigned. + if (F::digits <= T::digits) { + // From fits in To without any problem. + } else { + // From does not always fit in To, resort to a dynamic check. + if (from < T::min() || from > T::max()) { + // outside range. + ec = 1; + return {}; + } + } + return static_cast(from); +} + +/** + * converts From to To, without loss. If the dynamic value of from + * can't be converted to To without loss, ec is set. + */ +template ::value && + std::numeric_limits::is_signed != + std::numeric_limits::is_signed)> +FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { + ec = 0; + using F = std::numeric_limits; + using T = std::numeric_limits; + static_assert(F::is_integer, "From must be integral"); + static_assert(T::is_integer, "To must be integral"); + + if (F::is_signed && !T::is_signed) { + // From may be negative, not allowed! + if (fmt::internal::is_negative(from)) { + ec = 1; + return {}; + } + + // From is positive. Can it always fit in To? + if (F::digits <= T::digits) { + // yes, From always fits in To. + } else { + // from may not fit in To, we have to do a dynamic check + if (from > static_cast(T::max())) { + ec = 1; + return {}; + } + } + } + + if (!F::is_signed && T::is_signed) { + // can from be held in To? + if (F::digits < T::digits) { + // yes, From always fits in To. + } else { + // from may not fit in To, we have to do a dynamic check + if (from > static_cast(T::max())) { + // outside range. + ec = 1; + return {}; + } + } + } + + // reaching here means all is ok for lossless conversion. + return static_cast(from); + +} // function + +template ::value)> +FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { + ec = 0; + return from; +} // function + +// clang-format off +/** + * converts From to To if possible, otherwise ec is set. + * + * input | output + * ---------------------------------|--------------- + * NaN | NaN + * Inf | Inf + * normal, fits in output | converted (possibly lossy) + * normal, does not fit in output | ec is set + * subnormal | best effort + * -Inf | -Inf + */ +// clang-format on +template ::value)> +FMT_CONSTEXPR To safe_float_conversion(const From from, int& ec) { + ec = 0; + using T = std::numeric_limits; + static_assert(std::is_floating_point::value, "From must be floating"); + static_assert(std::is_floating_point::value, "To must be floating"); + + // catch the only happy case + if (std::isfinite(from)) { + if (from >= T::lowest() && from <= T::max()) { + return static_cast(from); + } + // not within range. + ec = 1; + return {}; + } + + // nan and inf will be preserved + return static_cast(from); +} // function + +template ::value)> +FMT_CONSTEXPR To safe_float_conversion(const From from, int& ec) { + ec = 0; + static_assert(std::is_floating_point::value, "From must be floating"); + return from; +} + +/** + * safe duration cast between integral durations + */ +template ::value), + FMT_ENABLE_IF(std::is_integral::value)> +To safe_duration_cast(std::chrono::duration from, + int& ec) { + using From = std::chrono::duration; + ec = 0; + // the basic idea is that we need to convert from count() in the from type + // to count() in the To type, by multiplying it with this: + struct Factor + : std::ratio_divide {}; + + static_assert(Factor::num > 0, "num must be positive"); + static_assert(Factor::den > 0, "den must be positive"); + + // the conversion is like this: multiply from.count() with Factor::num + // /Factor::den and convert it to To::rep, all this without + // overflow/underflow. let's start by finding a suitable type that can hold + // both To, From and Factor::num + using IntermediateRep = + typename std::common_type::type; + + // safe conversion to IntermediateRep + IntermediateRep count = + lossless_integral_conversion(from.count(), ec); + if (ec) { + return {}; + } + // multiply with Factor::num without overflow or underflow + if (Factor::num != 1) { + const auto max1 = internal::max_value() / Factor::num; + if (count > max1) { + ec = 1; + return {}; + } + const auto min1 = std::numeric_limits::min() / Factor::num; + if (count < min1) { + ec = 1; + return {}; + } + count *= Factor::num; + } + + // this can't go wrong, right? den>0 is checked earlier. + if (Factor::den != 1) { + count /= Factor::den; + } + // convert to the to type, safely + using ToRep = typename To::rep; + const ToRep tocount = lossless_integral_conversion(count, ec); + if (ec) { + return {}; + } + return To{tocount}; +} + +/** + * safe duration_cast between floating point durations + */ +template ::value), + FMT_ENABLE_IF(std::is_floating_point::value)> +To safe_duration_cast(std::chrono::duration from, + int& ec) { + using From = std::chrono::duration; + ec = 0; + if (std::isnan(from.count())) { + // nan in, gives nan out. easy. + return To{std::numeric_limits::quiet_NaN()}; + } + // maybe we should also check if from is denormal, and decide what to do about + // it. + + // +-inf should be preserved. + if (std::isinf(from.count())) { + return To{from.count()}; + } + + // the basic idea is that we need to convert from count() in the from type + // to count() in the To type, by multiplying it with this: + struct Factor + : std::ratio_divide {}; + + static_assert(Factor::num > 0, "num must be positive"); + static_assert(Factor::den > 0, "den must be positive"); + + // the conversion is like this: multiply from.count() with Factor::num + // /Factor::den and convert it to To::rep, all this without + // overflow/underflow. let's start by finding a suitable type that can hold + // both To, From and Factor::num + using IntermediateRep = + typename std::common_type::type; + + // force conversion of From::rep -> IntermediateRep to be safe, + // even if it will never happen be narrowing in this context. + IntermediateRep count = + safe_float_conversion(from.count(), ec); + if (ec) { + return {}; + } + + // multiply with Factor::num without overflow or underflow + if (Factor::num != 1) { + constexpr auto max1 = internal::max_value() / + static_cast(Factor::num); + if (count > max1) { + ec = 1; + return {}; + } + constexpr auto min1 = std::numeric_limits::lowest() / + static_cast(Factor::num); + if (count < min1) { + ec = 1; + return {}; + } + count *= static_cast(Factor::num); + } + + // this can't go wrong, right? den>0 is checked earlier. + if (Factor::den != 1) { + using common_t = typename std::common_type::type; + count /= static_cast(Factor::den); + } + + // convert to the to type, safely + using ToRep = typename To::rep; + + const ToRep tocount = safe_float_conversion(count, ec); + if (ec) { + return {}; + } + return To{tocount}; +} +} // namespace safe_duration_cast +#endif + +// Prevents expansion of a preceding token as a function-style macro. +// Usage: f FMT_NOMACRO() +#define FMT_NOMACRO + +namespace internal { +inline null<> localtime_r FMT_NOMACRO(...) { return null<>(); } +inline null<> localtime_s(...) { return null<>(); } +inline null<> gmtime_r(...) { return null<>(); } +inline null<> gmtime_s(...) { return null<>(); } +} // namespace internal + +// Thread-safe replacement for std::localtime +inline std::tm localtime(std::time_t time) { + struct dispatcher { + std::time_t time_; + std::tm tm_; + + dispatcher(std::time_t t) : time_(t) {} + + bool run() { + using namespace fmt::internal; + return handle(localtime_r(&time_, &tm_)); + } + + bool handle(std::tm* tm) { return tm != nullptr; } + + bool handle(internal::null<>) { + using namespace fmt::internal; + return fallback(localtime_s(&tm_, &time_)); + } + + bool fallback(int res) { return res == 0; } + +#if !FMT_MSC_VER + bool fallback(internal::null<>) { + using namespace fmt::internal; + std::tm* tm = std::localtime(&time_); + if (tm) tm_ = *tm; + return tm != nullptr; + } +#endif + }; + dispatcher lt(time); + // Too big time values may be unsupported. + if (!lt.run()) FMT_THROW(format_error("time_t value out of range")); + return lt.tm_; +} + +// Thread-safe replacement for std::gmtime +inline std::tm gmtime(std::time_t time) { + struct dispatcher { + std::time_t time_; + std::tm tm_; + + dispatcher(std::time_t t) : time_(t) {} + + bool run() { + using namespace fmt::internal; + return handle(gmtime_r(&time_, &tm_)); + } + + bool handle(std::tm* tm) { return tm != nullptr; } + + bool handle(internal::null<>) { + using namespace fmt::internal; + return fallback(gmtime_s(&tm_, &time_)); + } + + bool fallback(int res) { return res == 0; } + +#if !FMT_MSC_VER + bool fallback(internal::null<>) { + std::tm* tm = std::gmtime(&time_); + if (tm) tm_ = *tm; + return tm != nullptr; + } +#endif + }; + dispatcher gt(time); + // Too big time values may be unsupported. + if (!gt.run()) FMT_THROW(format_error("time_t value out of range")); + return gt.tm_; +} + +namespace internal { +inline std::size_t strftime(char* str, std::size_t count, const char* format, + const std::tm* time) { + return std::strftime(str, count, format, time); +} + +inline std::size_t strftime(wchar_t* str, std::size_t count, + const wchar_t* format, const std::tm* time) { + return std::wcsftime(str, count, format, time); +} +} // namespace internal + +template struct formatter { + template + auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + auto it = ctx.begin(); + if (it != ctx.end() && *it == ':') ++it; + auto end = it; + while (end != ctx.end() && *end != '}') ++end; + tm_format.reserve(internal::to_unsigned(end - it + 1)); + tm_format.append(it, end); + tm_format.push_back('\0'); + return end; + } + + template + auto format(const std::tm& tm, FormatContext& ctx) -> decltype(ctx.out()) { + basic_memory_buffer buf; + std::size_t start = buf.size(); + for (;;) { + std::size_t size = buf.capacity() - start; + std::size_t count = + internal::strftime(&buf[start], size, &tm_format[0], &tm); + if (count != 0) { + buf.resize(start + count); + break; + } + if (size >= tm_format.size() * 256) { + // If the buffer is 256 times larger than the format string, assume + // that `strftime` gives an empty result. There doesn't seem to be a + // better way to distinguish the two cases: + // https://github.com/fmtlib/fmt/issues/367 + break; + } + const std::size_t MIN_GROWTH = 10; + buf.reserve(buf.capacity() + (size > MIN_GROWTH ? size : MIN_GROWTH)); + } + return std::copy(buf.begin(), buf.end(), ctx.out()); + } + + basic_memory_buffer tm_format; +}; + +namespace internal { +template FMT_CONSTEXPR const char* get_units() { + return nullptr; +} +template <> FMT_CONSTEXPR const char* get_units() { return "as"; } +template <> FMT_CONSTEXPR const char* get_units() { return "fs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ps"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ns"; } +template <> FMT_CONSTEXPR const char* get_units() { return "µs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ms"; } +template <> FMT_CONSTEXPR const char* get_units() { return "cs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ds"; } +template <> FMT_CONSTEXPR const char* get_units>() { return "s"; } +template <> FMT_CONSTEXPR const char* get_units() { return "das"; } +template <> FMT_CONSTEXPR const char* get_units() { return "hs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ks"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Ms"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Gs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Ts"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Ps"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Es"; } +template <> FMT_CONSTEXPR const char* get_units>() { + return "m"; +} +template <> FMT_CONSTEXPR const char* get_units>() { + return "h"; +} + +enum class numeric_system { + standard, + // Alternative numeric system, e.g. 十二 instead of 12 in ja_JP locale. + alternative +}; + +// Parses a put_time-like format string and invokes handler actions. +template +FMT_CONSTEXPR const Char* parse_chrono_format(const Char* begin, + const Char* end, + Handler&& handler) { + auto ptr = begin; + while (ptr != end) { + auto c = *ptr; + if (c == '}') break; + if (c != '%') { + ++ptr; + continue; + } + if (begin != ptr) handler.on_text(begin, ptr); + ++ptr; // consume '%' + if (ptr == end) FMT_THROW(format_error("invalid format")); + c = *ptr++; + switch (c) { + case '%': + handler.on_text(ptr - 1, ptr); + break; + case 'n': { + const Char newline[] = {'\n'}; + handler.on_text(newline, newline + 1); + break; + } + case 't': { + const Char tab[] = {'\t'}; + handler.on_text(tab, tab + 1); + break; + } + // Day of the week: + case 'a': + handler.on_abbr_weekday(); + break; + case 'A': + handler.on_full_weekday(); + break; + case 'w': + handler.on_dec0_weekday(numeric_system::standard); + break; + case 'u': + handler.on_dec1_weekday(numeric_system::standard); + break; + // Month: + case 'b': + handler.on_abbr_month(); + break; + case 'B': + handler.on_full_month(); + break; + // Hour, minute, second: + case 'H': + handler.on_24_hour(numeric_system::standard); + break; + case 'I': + handler.on_12_hour(numeric_system::standard); + break; + case 'M': + handler.on_minute(numeric_system::standard); + break; + case 'S': + handler.on_second(numeric_system::standard); + break; + // Other: + case 'c': + handler.on_datetime(numeric_system::standard); + break; + case 'x': + handler.on_loc_date(numeric_system::standard); + break; + case 'X': + handler.on_loc_time(numeric_system::standard); + break; + case 'D': + handler.on_us_date(); + break; + case 'F': + handler.on_iso_date(); + break; + case 'r': + handler.on_12_hour_time(); + break; + case 'R': + handler.on_24_hour_time(); + break; + case 'T': + handler.on_iso_time(); + break; + case 'p': + handler.on_am_pm(); + break; + case 'Q': + handler.on_duration_value(); + break; + case 'q': + handler.on_duration_unit(); + break; + case 'z': + handler.on_utc_offset(); + break; + case 'Z': + handler.on_tz_name(); + break; + // Alternative representation: + case 'E': { + if (ptr == end) FMT_THROW(format_error("invalid format")); + c = *ptr++; + switch (c) { + case 'c': + handler.on_datetime(numeric_system::alternative); + break; + case 'x': + handler.on_loc_date(numeric_system::alternative); + break; + case 'X': + handler.on_loc_time(numeric_system::alternative); + break; + default: + FMT_THROW(format_error("invalid format")); + } + break; + } + case 'O': + if (ptr == end) FMT_THROW(format_error("invalid format")); + c = *ptr++; + switch (c) { + case 'w': + handler.on_dec0_weekday(numeric_system::alternative); + break; + case 'u': + handler.on_dec1_weekday(numeric_system::alternative); + break; + case 'H': + handler.on_24_hour(numeric_system::alternative); + break; + case 'I': + handler.on_12_hour(numeric_system::alternative); + break; + case 'M': + handler.on_minute(numeric_system::alternative); + break; + case 'S': + handler.on_second(numeric_system::alternative); + break; + default: + FMT_THROW(format_error("invalid format")); + } + break; + default: + FMT_THROW(format_error("invalid format")); + } + begin = ptr; + } + if (begin != ptr) handler.on_text(begin, ptr); + return ptr; +} + +struct chrono_format_checker { + FMT_NORETURN void report_no_date() { FMT_THROW(format_error("no date")); } + + template void on_text(const Char*, const Char*) {} + FMT_NORETURN void on_abbr_weekday() { report_no_date(); } + FMT_NORETURN void on_full_weekday() { report_no_date(); } + FMT_NORETURN void on_dec0_weekday(numeric_system) { report_no_date(); } + FMT_NORETURN void on_dec1_weekday(numeric_system) { report_no_date(); } + FMT_NORETURN void on_abbr_month() { report_no_date(); } + FMT_NORETURN void on_full_month() { report_no_date(); } + void on_24_hour(numeric_system) {} + void on_12_hour(numeric_system) {} + void on_minute(numeric_system) {} + void on_second(numeric_system) {} + FMT_NORETURN void on_datetime(numeric_system) { report_no_date(); } + FMT_NORETURN void on_loc_date(numeric_system) { report_no_date(); } + FMT_NORETURN void on_loc_time(numeric_system) { report_no_date(); } + FMT_NORETURN void on_us_date() { report_no_date(); } + FMT_NORETURN void on_iso_date() { report_no_date(); } + void on_12_hour_time() {} + void on_24_hour_time() {} + void on_iso_time() {} + void on_am_pm() {} + void on_duration_value() {} + void on_duration_unit() {} + FMT_NORETURN void on_utc_offset() { report_no_date(); } + FMT_NORETURN void on_tz_name() { report_no_date(); } +}; + +template ::value)> +inline bool isnan(T) { + return false; +} +template ::value)> +inline bool isnan(T value) { + return std::isnan(value); +} + +template ::value)> +inline bool isfinite(T) { + return true; +} +template ::value)> +inline bool isfinite(T value) { + return std::isfinite(value); +} + +// Converts value to int and checks that it's in the range [0, upper). +template ::value)> +inline int to_nonnegative_int(T value, int upper) { + FMT_ASSERT(value >= 0 && value <= upper, "invalid value"); + (void)upper; + return static_cast(value); +} +template ::value)> +inline int to_nonnegative_int(T value, int upper) { + FMT_ASSERT( + std::isnan(value) || (value >= 0 && value <= static_cast(upper)), + "invalid value"); + (void)upper; + return static_cast(value); +} + +template ::value)> +inline T mod(T x, int y) { + return x % static_cast(y); +} +template ::value)> +inline T mod(T x, int y) { + return std::fmod(x, static_cast(y)); +} + +// If T is an integral type, maps T to its unsigned counterpart, otherwise +// leaves it unchanged (unlike std::make_unsigned). +template ::value> +struct make_unsigned_or_unchanged { + using type = T; +}; + +template struct make_unsigned_or_unchanged { + using type = typename std::make_unsigned::type; +}; + +#if FMT_SAFE_DURATION_CAST +// throwing version of safe_duration_cast +template +To fmt_safe_duration_cast(std::chrono::duration from) { + int ec; + To to = safe_duration_cast::safe_duration_cast(from, ec); + if (ec) FMT_THROW(format_error("cannot format duration")); + return to; +} +#endif + +template ::value)> +inline std::chrono::duration get_milliseconds( + std::chrono::duration d) { + // this may overflow and/or the result may not fit in the + // target type. +#if FMT_SAFE_DURATION_CAST + using CommonSecondsType = + typename std::common_type::type; + const auto d_as_common = fmt_safe_duration_cast(d); + const auto d_as_whole_seconds = + fmt_safe_duration_cast(d_as_common); + // this conversion should be nonproblematic + const auto diff = d_as_common - d_as_whole_seconds; + const auto ms = + fmt_safe_duration_cast>(diff); + return ms; +#else + auto s = std::chrono::duration_cast(d); + return std::chrono::duration_cast(d - s); +#endif +} + +template ::value)> +inline std::chrono::duration get_milliseconds( + std::chrono::duration d) { + using common_type = typename std::common_type::type; + auto ms = mod(d.count() * static_cast(Period::num) / + static_cast(Period::den) * 1000, + 1000); + return std::chrono::duration(static_cast(ms)); +} + +template +OutputIt format_duration_value(OutputIt out, Rep val, int precision) { + const Char pr_f[] = {'{', ':', '.', '{', '}', 'f', '}', 0}; + if (precision >= 0) return format_to(out, pr_f, val, precision); + const Char fp_f[] = {'{', ':', 'g', '}', 0}; + const Char format[] = {'{', '}', 0}; + return format_to(out, std::is_floating_point::value ? fp_f : format, + val); +} + +template +OutputIt format_duration_unit(OutputIt out) { + if (const char* unit = get_units()) { + string_view s(unit); + if (const_check(std::is_same())) { + utf8_to_utf16 u(s); + return std::copy(u.c_str(), u.c_str() + u.size(), out); + } + return std::copy(s.begin(), s.end(), out); + } + const Char num_f[] = {'[', '{', '}', ']', 's', 0}; + if (Period::den == 1) return format_to(out, num_f, Period::num); + const Char num_def_f[] = {'[', '{', '}', '/', '{', '}', ']', 's', 0}; + return format_to(out, num_def_f, Period::num, Period::den); +} + +template +struct chrono_formatter { + FormatContext& context; + OutputIt out; + int precision; + // rep is unsigned to avoid overflow. + using rep = + conditional_t::value && sizeof(Rep) < sizeof(int), + unsigned, typename make_unsigned_or_unchanged::type>; + rep val; + using seconds = std::chrono::duration; + seconds s; + using milliseconds = std::chrono::duration; + bool negative; + + using char_type = typename FormatContext::char_type; + + explicit chrono_formatter(FormatContext& ctx, OutputIt o, + std::chrono::duration d) + : context(ctx), + out(o), + val(static_cast(d.count())), + negative(false) { + if (d.count() < 0) { + val = 0 - val; + negative = true; + } + + // this may overflow and/or the result may not fit in the + // target type. +#if FMT_SAFE_DURATION_CAST + // might need checked conversion (rep!=Rep) + auto tmpval = std::chrono::duration(val); + s = fmt_safe_duration_cast(tmpval); +#else + s = std::chrono::duration_cast( + std::chrono::duration(val)); +#endif + } + + // returns true if nan or inf, writes to out. + bool handle_nan_inf() { + if (isfinite(val)) { + return false; + } + if (isnan(val)) { + write_nan(); + return true; + } + // must be +-inf + if (val > 0) { + write_pinf(); + } else { + write_ninf(); + } + return true; + } + + Rep hour() const { return static_cast(mod((s.count() / 3600), 24)); } + + Rep hour12() const { + Rep hour = static_cast(mod((s.count() / 3600), 12)); + return hour <= 0 ? 12 : hour; + } + + Rep minute() const { return static_cast(mod((s.count() / 60), 60)); } + Rep second() const { return static_cast(mod(s.count(), 60)); } + + std::tm time() const { + auto time = std::tm(); + time.tm_hour = to_nonnegative_int(hour(), 24); + time.tm_min = to_nonnegative_int(minute(), 60); + time.tm_sec = to_nonnegative_int(second(), 60); + return time; + } + + void write_sign() { + if (negative) { + *out++ = '-'; + negative = false; + } + } + + void write(Rep value, int width) { + write_sign(); + if (isnan(value)) return write_nan(); + uint32_or_64_or_128_t n = + to_unsigned(to_nonnegative_int(value, max_value())); + int num_digits = internal::count_digits(n); + if (width > num_digits) out = std::fill_n(out, width - num_digits, '0'); + out = format_decimal(out, n, num_digits); + } + + void write_nan() { std::copy_n("nan", 3, out); } + void write_pinf() { std::copy_n("inf", 3, out); } + void write_ninf() { std::copy_n("-inf", 4, out); } + + void format_localized(const tm& time, char format, char modifier = 0) { + if (isnan(val)) return write_nan(); + auto locale = context.locale().template get(); + auto& facet = std::use_facet>(locale); + std::basic_ostringstream os; + os.imbue(locale); + facet.put(os, os, ' ', &time, format, modifier); + auto str = os.str(); + std::copy(str.begin(), str.end(), out); + } + + void on_text(const char_type* begin, const char_type* end) { + std::copy(begin, end, out); + } + + // These are not implemented because durations don't have date information. + void on_abbr_weekday() {} + void on_full_weekday() {} + void on_dec0_weekday(numeric_system) {} + void on_dec1_weekday(numeric_system) {} + void on_abbr_month() {} + void on_full_month() {} + void on_datetime(numeric_system) {} + void on_loc_date(numeric_system) {} + void on_loc_time(numeric_system) {} + void on_us_date() {} + void on_iso_date() {} + void on_utc_offset() {} + void on_tz_name() {} + + void on_24_hour(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) return write(hour(), 2); + auto time = tm(); + time.tm_hour = to_nonnegative_int(hour(), 24); + format_localized(time, 'H', 'O'); + } + + void on_12_hour(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) return write(hour12(), 2); + auto time = tm(); + time.tm_hour = to_nonnegative_int(hour12(), 12); + format_localized(time, 'I', 'O'); + } + + void on_minute(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) return write(minute(), 2); + auto time = tm(); + time.tm_min = to_nonnegative_int(minute(), 60); + format_localized(time, 'M', 'O'); + } + + void on_second(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) { + write(second(), 2); +#if FMT_SAFE_DURATION_CAST + // convert rep->Rep + using duration_rep = std::chrono::duration; + using duration_Rep = std::chrono::duration; + auto tmpval = fmt_safe_duration_cast(duration_rep{val}); +#else + auto tmpval = std::chrono::duration(val); +#endif + auto ms = get_milliseconds(tmpval); + if (ms != std::chrono::milliseconds(0)) { + *out++ = '.'; + write(ms.count(), 3); + } + return; + } + auto time = tm(); + time.tm_sec = to_nonnegative_int(second(), 60); + format_localized(time, 'S', 'O'); + } + + void on_12_hour_time() { + if (handle_nan_inf()) return; + format_localized(time(), 'r'); + } + + void on_24_hour_time() { + if (handle_nan_inf()) { + *out++ = ':'; + handle_nan_inf(); + return; + } + + write(hour(), 2); + *out++ = ':'; + write(minute(), 2); + } + + void on_iso_time() { + on_24_hour_time(); + *out++ = ':'; + if (handle_nan_inf()) return; + write(second(), 2); + } + + void on_am_pm() { + if (handle_nan_inf()) return; + format_localized(time(), 'p'); + } + + void on_duration_value() { + if (handle_nan_inf()) return; + write_sign(); + out = format_duration_value(out, val, precision); + } + + void on_duration_unit() { + out = format_duration_unit(out); + } +}; +} // namespace internal + +template +struct formatter, Char> { + private: + basic_format_specs specs; + int precision; + using arg_ref_type = internal::arg_ref; + arg_ref_type width_ref; + arg_ref_type precision_ref; + mutable basic_string_view format_str; + using duration = std::chrono::duration; + + struct spec_handler { + formatter& f; + basic_format_parse_context& context; + basic_string_view format_str; + + template FMT_CONSTEXPR arg_ref_type make_arg_ref(Id arg_id) { + context.check_arg_id(arg_id); + return arg_ref_type(arg_id); + } + + FMT_CONSTEXPR arg_ref_type make_arg_ref(basic_string_view arg_id) { + context.check_arg_id(arg_id); + return arg_ref_type(arg_id); + } + + FMT_CONSTEXPR arg_ref_type make_arg_ref(internal::auto_id) { + return arg_ref_type(context.next_arg_id()); + } + + void on_error(const char* msg) { FMT_THROW(format_error(msg)); } + void on_fill(basic_string_view fill) { f.specs.fill = fill; } + void on_align(align_t align) { f.specs.align = align; } + void on_width(int width) { f.specs.width = width; } + void on_precision(int _precision) { f.precision = _precision; } + void end_precision() {} + + template void on_dynamic_width(Id arg_id) { + f.width_ref = make_arg_ref(arg_id); + } + + template void on_dynamic_precision(Id arg_id) { + f.precision_ref = make_arg_ref(arg_id); + } + }; + + using iterator = typename basic_format_parse_context::iterator; + struct parse_range { + iterator begin; + iterator end; + }; + + FMT_CONSTEXPR parse_range do_parse(basic_format_parse_context& ctx) { + auto begin = ctx.begin(), end = ctx.end(); + if (begin == end || *begin == '}') return {begin, begin}; + spec_handler handler{*this, ctx, format_str}; + begin = internal::parse_align(begin, end, handler); + if (begin == end) return {begin, begin}; + begin = internal::parse_width(begin, end, handler); + if (begin == end) return {begin, begin}; + if (*begin == '.') { + if (std::is_floating_point::value) + begin = internal::parse_precision(begin, end, handler); + else + handler.on_error("precision not allowed for this argument type"); + } + end = parse_chrono_format(begin, end, internal::chrono_format_checker()); + return {begin, end}; + } + + public: + formatter() : precision(-1) {} + + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto range = do_parse(ctx); + format_str = basic_string_view( + &*range.begin, internal::to_unsigned(range.end - range.begin)); + return range.end; + } + + template + auto format(const duration& d, FormatContext& ctx) -> decltype(ctx.out()) { + auto begin = format_str.begin(), end = format_str.end(); + // As a possible future optimization, we could avoid extra copying if width + // is not specified. + basic_memory_buffer buf; + auto out = std::back_inserter(buf); + using range = internal::output_range; + internal::basic_writer w(range(ctx.out())); + internal::handle_dynamic_spec(specs.width, + width_ref, ctx); + internal::handle_dynamic_spec( + precision, precision_ref, ctx); + if (begin == end || *begin == '}') { + out = internal::format_duration_value(out, d.count(), precision); + internal::format_duration_unit(out); + } else { + internal::chrono_formatter f( + ctx, out, d); + f.precision = precision; + parse_chrono_format(begin, end, f); + } + w.write(buf.data(), buf.size(), specs); + return w.out(); + } +}; + +FMT_END_NAMESPACE + +#endif // FMT_CHRONO_H_ diff --git a/src/fmt/color.h b/src/fmt/color.h new file mode 100644 index 0000000000..96d9ab6b43 --- /dev/null +++ b/src/fmt/color.h @@ -0,0 +1,568 @@ +// Formatting library for C++ - color support +// +// Copyright (c) 2018 - present, Victor Zverovich and fmt contributors +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_COLOR_H_ +#define FMT_COLOR_H_ + +#include "format.h" + +FMT_BEGIN_NAMESPACE + +enum class color : uint32_t { + alice_blue = 0xF0F8FF, // rgb(240,248,255) + antique_white = 0xFAEBD7, // rgb(250,235,215) + aqua = 0x00FFFF, // rgb(0,255,255) + aquamarine = 0x7FFFD4, // rgb(127,255,212) + azure = 0xF0FFFF, // rgb(240,255,255) + beige = 0xF5F5DC, // rgb(245,245,220) + bisque = 0xFFE4C4, // rgb(255,228,196) + black = 0x000000, // rgb(0,0,0) + blanched_almond = 0xFFEBCD, // rgb(255,235,205) + blue = 0x0000FF, // rgb(0,0,255) + blue_violet = 0x8A2BE2, // rgb(138,43,226) + brown = 0xA52A2A, // rgb(165,42,42) + burly_wood = 0xDEB887, // rgb(222,184,135) + cadet_blue = 0x5F9EA0, // rgb(95,158,160) + chartreuse = 0x7FFF00, // rgb(127,255,0) + chocolate = 0xD2691E, // rgb(210,105,30) + coral = 0xFF7F50, // rgb(255,127,80) + cornflower_blue = 0x6495ED, // rgb(100,149,237) + cornsilk = 0xFFF8DC, // rgb(255,248,220) + crimson = 0xDC143C, // rgb(220,20,60) + cyan = 0x00FFFF, // rgb(0,255,255) + dark_blue = 0x00008B, // rgb(0,0,139) + dark_cyan = 0x008B8B, // rgb(0,139,139) + dark_golden_rod = 0xB8860B, // rgb(184,134,11) + dark_gray = 0xA9A9A9, // rgb(169,169,169) + dark_green = 0x006400, // rgb(0,100,0) + dark_khaki = 0xBDB76B, // rgb(189,183,107) + dark_magenta = 0x8B008B, // rgb(139,0,139) + dark_olive_green = 0x556B2F, // rgb(85,107,47) + dark_orange = 0xFF8C00, // rgb(255,140,0) + dark_orchid = 0x9932CC, // rgb(153,50,204) + dark_red = 0x8B0000, // rgb(139,0,0) + dark_salmon = 0xE9967A, // rgb(233,150,122) + dark_sea_green = 0x8FBC8F, // rgb(143,188,143) + dark_slate_blue = 0x483D8B, // rgb(72,61,139) + dark_slate_gray = 0x2F4F4F, // rgb(47,79,79) + dark_turquoise = 0x00CED1, // rgb(0,206,209) + dark_violet = 0x9400D3, // rgb(148,0,211) + deep_pink = 0xFF1493, // rgb(255,20,147) + deep_sky_blue = 0x00BFFF, // rgb(0,191,255) + dim_gray = 0x696969, // rgb(105,105,105) + dodger_blue = 0x1E90FF, // rgb(30,144,255) + fire_brick = 0xB22222, // rgb(178,34,34) + floral_white = 0xFFFAF0, // rgb(255,250,240) + forest_green = 0x228B22, // rgb(34,139,34) + fuchsia = 0xFF00FF, // rgb(255,0,255) + gainsboro = 0xDCDCDC, // rgb(220,220,220) + ghost_white = 0xF8F8FF, // rgb(248,248,255) + gold = 0xFFD700, // rgb(255,215,0) + golden_rod = 0xDAA520, // rgb(218,165,32) + gray = 0x808080, // rgb(128,128,128) + green = 0x008000, // rgb(0,128,0) + green_yellow = 0xADFF2F, // rgb(173,255,47) + honey_dew = 0xF0FFF0, // rgb(240,255,240) + hot_pink = 0xFF69B4, // rgb(255,105,180) + indian_red = 0xCD5C5C, // rgb(205,92,92) + indigo = 0x4B0082, // rgb(75,0,130) + ivory = 0xFFFFF0, // rgb(255,255,240) + khaki = 0xF0E68C, // rgb(240,230,140) + lavender = 0xE6E6FA, // rgb(230,230,250) + lavender_blush = 0xFFF0F5, // rgb(255,240,245) + lawn_green = 0x7CFC00, // rgb(124,252,0) + lemon_chiffon = 0xFFFACD, // rgb(255,250,205) + light_blue = 0xADD8E6, // rgb(173,216,230) + light_coral = 0xF08080, // rgb(240,128,128) + light_cyan = 0xE0FFFF, // rgb(224,255,255) + light_golden_rod_yellow = 0xFAFAD2, // rgb(250,250,210) + light_gray = 0xD3D3D3, // rgb(211,211,211) + light_green = 0x90EE90, // rgb(144,238,144) + light_pink = 0xFFB6C1, // rgb(255,182,193) + light_salmon = 0xFFA07A, // rgb(255,160,122) + light_sea_green = 0x20B2AA, // rgb(32,178,170) + light_sky_blue = 0x87CEFA, // rgb(135,206,250) + light_slate_gray = 0x778899, // rgb(119,136,153) + light_steel_blue = 0xB0C4DE, // rgb(176,196,222) + light_yellow = 0xFFFFE0, // rgb(255,255,224) + lime = 0x00FF00, // rgb(0,255,0) + lime_green = 0x32CD32, // rgb(50,205,50) + linen = 0xFAF0E6, // rgb(250,240,230) + magenta = 0xFF00FF, // rgb(255,0,255) + maroon = 0x800000, // rgb(128,0,0) + medium_aquamarine = 0x66CDAA, // rgb(102,205,170) + medium_blue = 0x0000CD, // rgb(0,0,205) + medium_orchid = 0xBA55D3, // rgb(186,85,211) + medium_purple = 0x9370DB, // rgb(147,112,219) + medium_sea_green = 0x3CB371, // rgb(60,179,113) + medium_slate_blue = 0x7B68EE, // rgb(123,104,238) + medium_spring_green = 0x00FA9A, // rgb(0,250,154) + medium_turquoise = 0x48D1CC, // rgb(72,209,204) + medium_violet_red = 0xC71585, // rgb(199,21,133) + midnight_blue = 0x191970, // rgb(25,25,112) + mint_cream = 0xF5FFFA, // rgb(245,255,250) + misty_rose = 0xFFE4E1, // rgb(255,228,225) + moccasin = 0xFFE4B5, // rgb(255,228,181) + navajo_white = 0xFFDEAD, // rgb(255,222,173) + navy = 0x000080, // rgb(0,0,128) + old_lace = 0xFDF5E6, // rgb(253,245,230) + olive = 0x808000, // rgb(128,128,0) + olive_drab = 0x6B8E23, // rgb(107,142,35) + orange = 0xFFA500, // rgb(255,165,0) + orange_red = 0xFF4500, // rgb(255,69,0) + orchid = 0xDA70D6, // rgb(218,112,214) + pale_golden_rod = 0xEEE8AA, // rgb(238,232,170) + pale_green = 0x98FB98, // rgb(152,251,152) + pale_turquoise = 0xAFEEEE, // rgb(175,238,238) + pale_violet_red = 0xDB7093, // rgb(219,112,147) + papaya_whip = 0xFFEFD5, // rgb(255,239,213) + peach_puff = 0xFFDAB9, // rgb(255,218,185) + peru = 0xCD853F, // rgb(205,133,63) + pink = 0xFFC0CB, // rgb(255,192,203) + plum = 0xDDA0DD, // rgb(221,160,221) + powder_blue = 0xB0E0E6, // rgb(176,224,230) + purple = 0x800080, // rgb(128,0,128) + rebecca_purple = 0x663399, // rgb(102,51,153) + red = 0xFF0000, // rgb(255,0,0) + rosy_brown = 0xBC8F8F, // rgb(188,143,143) + royal_blue = 0x4169E1, // rgb(65,105,225) + saddle_brown = 0x8B4513, // rgb(139,69,19) + salmon = 0xFA8072, // rgb(250,128,114) + sandy_brown = 0xF4A460, // rgb(244,164,96) + sea_green = 0x2E8B57, // rgb(46,139,87) + sea_shell = 0xFFF5EE, // rgb(255,245,238) + sienna = 0xA0522D, // rgb(160,82,45) + silver = 0xC0C0C0, // rgb(192,192,192) + sky_blue = 0x87CEEB, // rgb(135,206,235) + slate_blue = 0x6A5ACD, // rgb(106,90,205) + slate_gray = 0x708090, // rgb(112,128,144) + snow = 0xFFFAFA, // rgb(255,250,250) + spring_green = 0x00FF7F, // rgb(0,255,127) + steel_blue = 0x4682B4, // rgb(70,130,180) + tan = 0xD2B48C, // rgb(210,180,140) + teal = 0x008080, // rgb(0,128,128) + thistle = 0xD8BFD8, // rgb(216,191,216) + tomato = 0xFF6347, // rgb(255,99,71) + turquoise = 0x40E0D0, // rgb(64,224,208) + violet = 0xEE82EE, // rgb(238,130,238) + wheat = 0xF5DEB3, // rgb(245,222,179) + white = 0xFFFFFF, // rgb(255,255,255) + white_smoke = 0xF5F5F5, // rgb(245,245,245) + yellow = 0xFFFF00, // rgb(255,255,0) + yellow_green = 0x9ACD32 // rgb(154,205,50) +}; // enum class color + +enum class terminal_color : uint8_t { + black = 30, + red, + green, + yellow, + blue, + magenta, + cyan, + white, + bright_black = 90, + bright_red, + bright_green, + bright_yellow, + bright_blue, + bright_magenta, + bright_cyan, + bright_white +}; + +enum class emphasis : uint8_t { + bold = 1, + italic = 1 << 1, + underline = 1 << 2, + strikethrough = 1 << 3 +}; + +// rgb is a struct for red, green and blue colors. +// Using the name "rgb" makes some editors show the color in a tooltip. +struct rgb { + FMT_CONSTEXPR rgb() : r(0), g(0), b(0) {} + FMT_CONSTEXPR rgb(uint8_t r_, uint8_t g_, uint8_t b_) : r(r_), g(g_), b(b_) {} + FMT_CONSTEXPR rgb(uint32_t hex) + : r((hex >> 16) & 0xFF), g((hex >> 8) & 0xFF), b(hex & 0xFF) {} + FMT_CONSTEXPR rgb(color hex) + : r((uint32_t(hex) >> 16) & 0xFF), + g((uint32_t(hex) >> 8) & 0xFF), + b(uint32_t(hex) & 0xFF) {} + uint8_t r; + uint8_t g; + uint8_t b; +}; + +namespace internal { + +// color is a struct of either a rgb color or a terminal color. +struct color_type { + FMT_CONSTEXPR color_type() FMT_NOEXCEPT : is_rgb(), value{} {} + FMT_CONSTEXPR color_type(color rgb_color) FMT_NOEXCEPT : is_rgb(true), + value{} { + value.rgb_color = static_cast(rgb_color); + } + FMT_CONSTEXPR color_type(rgb rgb_color) FMT_NOEXCEPT : is_rgb(true), value{} { + value.rgb_color = (static_cast(rgb_color.r) << 16) | + (static_cast(rgb_color.g) << 8) | rgb_color.b; + } + FMT_CONSTEXPR color_type(terminal_color term_color) FMT_NOEXCEPT : is_rgb(), + value{} { + value.term_color = static_cast(term_color); + } + bool is_rgb; + union color_union { + uint8_t term_color; + uint32_t rgb_color; + } value; +}; +} // namespace internal + +// Experimental text formatting support. +class text_style { + public: + FMT_CONSTEXPR text_style(emphasis em = emphasis()) FMT_NOEXCEPT + : set_foreground_color(), + set_background_color(), + ems(em) {} + + FMT_CONSTEXPR text_style& operator|=(const text_style& rhs) { + if (!set_foreground_color) { + set_foreground_color = rhs.set_foreground_color; + foreground_color = rhs.foreground_color; + } else if (rhs.set_foreground_color) { + if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb) + FMT_THROW(format_error("can't OR a terminal color")); + foreground_color.value.rgb_color |= rhs.foreground_color.value.rgb_color; + } + + if (!set_background_color) { + set_background_color = rhs.set_background_color; + background_color = rhs.background_color; + } else if (rhs.set_background_color) { + if (!background_color.is_rgb || !rhs.background_color.is_rgb) + FMT_THROW(format_error("can't OR a terminal color")); + background_color.value.rgb_color |= rhs.background_color.value.rgb_color; + } + + ems = static_cast(static_cast(ems) | + static_cast(rhs.ems)); + return *this; + } + + friend FMT_CONSTEXPR text_style operator|(text_style lhs, + const text_style& rhs) { + return lhs |= rhs; + } + + FMT_CONSTEXPR text_style& operator&=(const text_style& rhs) { + if (!set_foreground_color) { + set_foreground_color = rhs.set_foreground_color; + foreground_color = rhs.foreground_color; + } else if (rhs.set_foreground_color) { + if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb) + FMT_THROW(format_error("can't AND a terminal color")); + foreground_color.value.rgb_color &= rhs.foreground_color.value.rgb_color; + } + + if (!set_background_color) { + set_background_color = rhs.set_background_color; + background_color = rhs.background_color; + } else if (rhs.set_background_color) { + if (!background_color.is_rgb || !rhs.background_color.is_rgb) + FMT_THROW(format_error("can't AND a terminal color")); + background_color.value.rgb_color &= rhs.background_color.value.rgb_color; + } + + ems = static_cast(static_cast(ems) & + static_cast(rhs.ems)); + return *this; + } + + friend FMT_CONSTEXPR text_style operator&(text_style lhs, + const text_style& rhs) { + return lhs &= rhs; + } + + FMT_CONSTEXPR bool has_foreground() const FMT_NOEXCEPT { + return set_foreground_color; + } + FMT_CONSTEXPR bool has_background() const FMT_NOEXCEPT { + return set_background_color; + } + FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT { + return static_cast(ems) != 0; + } + FMT_CONSTEXPR internal::color_type get_foreground() const FMT_NOEXCEPT { + FMT_ASSERT(has_foreground(), "no foreground specified for this style"); + return foreground_color; + } + FMT_CONSTEXPR internal::color_type get_background() const FMT_NOEXCEPT { + FMT_ASSERT(has_background(), "no background specified for this style"); + return background_color; + } + FMT_CONSTEXPR emphasis get_emphasis() const FMT_NOEXCEPT { + FMT_ASSERT(has_emphasis(), "no emphasis specified for this style"); + return ems; + } + + private: + FMT_CONSTEXPR text_style(bool is_foreground, + internal::color_type text_color) FMT_NOEXCEPT + : set_foreground_color(), + set_background_color(), + ems() { + if (is_foreground) { + foreground_color = text_color; + set_foreground_color = true; + } else { + background_color = text_color; + set_background_color = true; + } + } + + friend FMT_CONSTEXPR_DECL text_style fg(internal::color_type foreground) + FMT_NOEXCEPT; + friend FMT_CONSTEXPR_DECL text_style bg(internal::color_type background) + FMT_NOEXCEPT; + + internal::color_type foreground_color; + internal::color_type background_color; + bool set_foreground_color; + bool set_background_color; + emphasis ems; +}; + +FMT_CONSTEXPR text_style fg(internal::color_type foreground) FMT_NOEXCEPT { + return text_style(/*is_foreground=*/true, foreground); +} + +FMT_CONSTEXPR text_style bg(internal::color_type background) FMT_NOEXCEPT { + return text_style(/*is_foreground=*/false, background); +} + +FMT_CONSTEXPR text_style operator|(emphasis lhs, emphasis rhs) FMT_NOEXCEPT { + return text_style(lhs) | rhs; +} + +namespace internal { + +template struct ansi_color_escape { + FMT_CONSTEXPR ansi_color_escape(internal::color_type text_color, + const char* esc) FMT_NOEXCEPT { + // If we have a terminal color, we need to output another escape code + // sequence. + if (!text_color.is_rgb) { + bool is_background = esc == internal::data::background_color; + uint32_t value = text_color.value.term_color; + // Background ASCII codes are the same as the foreground ones but with + // 10 more. + if (is_background) value += 10u; + + std::size_t index = 0; + buffer[index++] = static_cast('\x1b'); + buffer[index++] = static_cast('['); + + if (value >= 100u) { + buffer[index++] = static_cast('1'); + value %= 100u; + } + buffer[index++] = static_cast('0' + value / 10u); + buffer[index++] = static_cast('0' + value % 10u); + + buffer[index++] = static_cast('m'); + buffer[index++] = static_cast('\0'); + return; + } + + for (int i = 0; i < 7; i++) { + buffer[i] = static_cast(esc[i]); + } + rgb color(text_color.value.rgb_color); + to_esc(color.r, buffer + 7, ';'); + to_esc(color.g, buffer + 11, ';'); + to_esc(color.b, buffer + 15, 'm'); + buffer[19] = static_cast(0); + } + FMT_CONSTEXPR ansi_color_escape(emphasis em) FMT_NOEXCEPT { + uint8_t em_codes[4] = {}; + uint8_t em_bits = static_cast(em); + if (em_bits & static_cast(emphasis::bold)) em_codes[0] = 1; + if (em_bits & static_cast(emphasis::italic)) em_codes[1] = 3; + if (em_bits & static_cast(emphasis::underline)) em_codes[2] = 4; + if (em_bits & static_cast(emphasis::strikethrough)) + em_codes[3] = 9; + + std::size_t index = 0; + for (int i = 0; i < 4; ++i) { + if (!em_codes[i]) continue; + buffer[index++] = static_cast('\x1b'); + buffer[index++] = static_cast('['); + buffer[index++] = static_cast('0' + em_codes[i]); + buffer[index++] = static_cast('m'); + } + buffer[index++] = static_cast(0); + } + FMT_CONSTEXPR operator const Char*() const FMT_NOEXCEPT { return buffer; } + + FMT_CONSTEXPR const Char* begin() const FMT_NOEXCEPT { return buffer; } + FMT_CONSTEXPR const Char* end() const FMT_NOEXCEPT { + return buffer + std::char_traits::length(buffer); + } + + private: + Char buffer[7u + 3u * 4u + 1u]; + + static FMT_CONSTEXPR void to_esc(uint8_t c, Char* out, + char delimiter) FMT_NOEXCEPT { + out[0] = static_cast('0' + c / 100); + out[1] = static_cast('0' + c / 10 % 10); + out[2] = static_cast('0' + c % 10); + out[3] = static_cast(delimiter); + } +}; + +template +FMT_CONSTEXPR ansi_color_escape make_foreground_color( + internal::color_type foreground) FMT_NOEXCEPT { + return ansi_color_escape(foreground, internal::data::foreground_color); +} + +template +FMT_CONSTEXPR ansi_color_escape make_background_color( + internal::color_type background) FMT_NOEXCEPT { + return ansi_color_escape(background, internal::data::background_color); +} + +template +FMT_CONSTEXPR ansi_color_escape make_emphasis(emphasis em) FMT_NOEXCEPT { + return ansi_color_escape(em); +} + +template +inline void fputs(const Char* chars, FILE* stream) FMT_NOEXCEPT { + std::fputs(chars, stream); +} + +template <> +inline void fputs(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT { + std::fputws(chars, stream); +} + +template inline void reset_color(FILE* stream) FMT_NOEXCEPT { + fputs(internal::data::reset_color, stream); +} + +template <> inline void reset_color(FILE* stream) FMT_NOEXCEPT { + fputs(internal::data::wreset_color, stream); +} + +template +inline void reset_color(basic_memory_buffer& buffer) FMT_NOEXCEPT { + const char* begin = data::reset_color; + const char* end = begin + sizeof(data::reset_color) - 1; + buffer.append(begin, end); +} + +template +void vformat_to(basic_memory_buffer& buf, const text_style& ts, + basic_string_view format_str, + basic_format_args> args) { + bool has_style = false; + if (ts.has_emphasis()) { + has_style = true; + auto emphasis = internal::make_emphasis(ts.get_emphasis()); + buf.append(emphasis.begin(), emphasis.end()); + } + if (ts.has_foreground()) { + has_style = true; + auto foreground = + internal::make_foreground_color(ts.get_foreground()); + buf.append(foreground.begin(), foreground.end()); + } + if (ts.has_background()) { + has_style = true; + auto background = + internal::make_background_color(ts.get_background()); + buf.append(background.begin(), background.end()); + } + internal::vformat_to(buf, format_str, args); + if (has_style) internal::reset_color(buf); +} +} // namespace internal + +template > +void vprint(std::FILE* f, const text_style& ts, const S& format, + basic_format_args> args) { + basic_memory_buffer buf; + internal::vformat_to(buf, ts, to_string_view(format), args); + buf.push_back(Char(0)); + internal::fputs(buf.data(), f); +} + +/** + Formats a string and prints it to the specified file stream using ANSI + escape sequences to specify text formatting. + Example: + fmt::print(fmt::emphasis::bold | fg(fmt::color::red), + "Elapsed time: {0:.2f} seconds", 1.23); + */ +template ::value)> +void print(std::FILE* f, const text_style& ts, const S& format_str, + const Args&... args) { + internal::check_format_string(format_str); + using context = buffer_context>; + format_arg_store as{args...}; + vprint(f, ts, format_str, basic_format_args(as)); +} + +/** + Formats a string and prints it to stdout using ANSI escape sequences to + specify text formatting. + Example: + fmt::print(fmt::emphasis::bold | fg(fmt::color::red), + "Elapsed time: {0:.2f} seconds", 1.23); + */ +template ::value)> +void print(const text_style& ts, const S& format_str, const Args&... args) { + return print(stdout, ts, format_str, args...); +} + +template > +inline std::basic_string vformat( + const text_style& ts, const S& format_str, + basic_format_args>> args) { + basic_memory_buffer buf; + internal::vformat_to(buf, ts, to_string_view(format_str), args); + return fmt::to_string(buf); +} + +/** + \rst + Formats arguments and returns the result as a string using ANSI + escape sequences to specify text formatting. + + **Example**:: + + #include + std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red), + "The answer is {}", 42); + \endrst +*/ +template > +inline std::basic_string format(const text_style& ts, const S& format_str, + const Args&... args) { + return vformat(ts, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +FMT_END_NAMESPACE + +#endif // FMT_COLOR_H_ diff --git a/src/fmt/compile.h b/src/fmt/compile.h new file mode 100644 index 0000000000..e4b12f349e --- /dev/null +++ b/src/fmt/compile.h @@ -0,0 +1,595 @@ +// Formatting library for C++ - experimental format string compilation +// +// Copyright (c) 2012 - present, Victor Zverovich and fmt contributors +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_COMPILE_H_ +#define FMT_COMPILE_H_ + +#include + +#include "format.h" + +FMT_BEGIN_NAMESPACE +namespace internal { + +// Part of a compiled format string. It can be either literal text or a +// replacement field. +template struct format_part { + enum class kind { arg_index, arg_name, text, replacement }; + + struct replacement { + arg_ref arg_id; + dynamic_format_specs specs; + }; + + kind part_kind; + union value { + int arg_index; + basic_string_view str; + replacement repl; + + FMT_CONSTEXPR value(int index = 0) : arg_index(index) {} + FMT_CONSTEXPR value(basic_string_view s) : str(s) {} + FMT_CONSTEXPR value(replacement r) : repl(r) {} + } val; + // Position past the end of the argument id. + const Char* arg_id_end = nullptr; + + FMT_CONSTEXPR format_part(kind k = kind::arg_index, value v = {}) + : part_kind(k), val(v) {} + + static FMT_CONSTEXPR format_part make_arg_index(int index) { + return format_part(kind::arg_index, index); + } + static FMT_CONSTEXPR format_part make_arg_name(basic_string_view name) { + return format_part(kind::arg_name, name); + } + static FMT_CONSTEXPR format_part make_text(basic_string_view text) { + return format_part(kind::text, text); + } + static FMT_CONSTEXPR format_part make_replacement(replacement repl) { + return format_part(kind::replacement, repl); + } +}; + +template struct part_counter { + unsigned num_parts = 0; + + FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) { + if (begin != end) ++num_parts; + } + + FMT_CONSTEXPR void on_arg_id() { ++num_parts; } + FMT_CONSTEXPR void on_arg_id(int) { ++num_parts; } + FMT_CONSTEXPR void on_arg_id(basic_string_view) { ++num_parts; } + + FMT_CONSTEXPR void on_replacement_field(const Char*) {} + + FMT_CONSTEXPR const Char* on_format_specs(const Char* begin, + const Char* end) { + // Find the matching brace. + unsigned brace_counter = 0; + for (; begin != end; ++begin) { + if (*begin == '{') { + ++brace_counter; + } else if (*begin == '}') { + if (brace_counter == 0u) break; + --brace_counter; + } + } + return begin; + } + + FMT_CONSTEXPR void on_error(const char*) {} +}; + +// Counts the number of parts in a format string. +template +FMT_CONSTEXPR unsigned count_parts(basic_string_view format_str) { + part_counter counter; + parse_format_string(format_str, counter); + return counter.num_parts; +} + +template +class format_string_compiler : public error_handler { + private: + using part = format_part; + + PartHandler handler_; + part part_; + basic_string_view format_str_; + basic_format_parse_context parse_context_; + + public: + FMT_CONSTEXPR format_string_compiler(basic_string_view format_str, + PartHandler handler) + : handler_(handler), + format_str_(format_str), + parse_context_(format_str) {} + + FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) { + if (begin != end) + handler_(part::make_text({begin, to_unsigned(end - begin)})); + } + + FMT_CONSTEXPR void on_arg_id() { + part_ = part::make_arg_index(parse_context_.next_arg_id()); + } + + FMT_CONSTEXPR void on_arg_id(int id) { + parse_context_.check_arg_id(id); + part_ = part::make_arg_index(id); + } + + FMT_CONSTEXPR void on_arg_id(basic_string_view id) { + part_ = part::make_arg_name(id); + } + + FMT_CONSTEXPR void on_replacement_field(const Char* ptr) { + part_.arg_id_end = ptr; + handler_(part_); + } + + FMT_CONSTEXPR const Char* on_format_specs(const Char* begin, + const Char* end) { + auto repl = typename part::replacement(); + dynamic_specs_handler> handler( + repl.specs, parse_context_); + auto it = parse_format_specs(begin, end, handler); + if (*it != '}') on_error("missing '}' in format string"); + repl.arg_id = part_.part_kind == part::kind::arg_index + ? arg_ref(part_.val.arg_index) + : arg_ref(part_.val.str); + auto part = part::make_replacement(repl); + part.arg_id_end = begin; + handler_(part); + return it; + } +}; + +// Compiles a format string and invokes handler(part) for each parsed part. +template +FMT_CONSTEXPR void compile_format_string(basic_string_view format_str, + PartHandler handler) { + parse_format_string( + format_str, + format_string_compiler(format_str, handler)); +} + +template +void format_arg( + basic_format_parse_context& parse_ctx, + Context& ctx, Id arg_id) { + ctx.advance_to( + visit_format_arg(arg_formatter(ctx, &parse_ctx), ctx.arg(arg_id))); +} + +// vformat_to is defined in a subnamespace to prevent ADL. +namespace cf { +template +auto vformat_to(Range out, CompiledFormat& cf, basic_format_args args) + -> typename Context::iterator { + using char_type = typename Context::char_type; + basic_format_parse_context parse_ctx( + to_string_view(cf.format_str_)); + Context ctx(out.begin(), args); + + const auto& parts = cf.parts(); + for (auto part_it = std::begin(parts); part_it != std::end(parts); + ++part_it) { + const auto& part = *part_it; + const auto& value = part.val; + + using format_part_t = format_part; + switch (part.part_kind) { + case format_part_t::kind::text: { + const auto text = value.str; + auto output = ctx.out(); + auto&& it = reserve(output, text.size()); + it = std::copy_n(text.begin(), text.size(), it); + ctx.advance_to(output); + break; + } + + case format_part_t::kind::arg_index: + advance_to(parse_ctx, part.arg_id_end); + internal::format_arg(parse_ctx, ctx, value.arg_index); + break; + + case format_part_t::kind::arg_name: + advance_to(parse_ctx, part.arg_id_end); + internal::format_arg(parse_ctx, ctx, value.str); + break; + + case format_part_t::kind::replacement: { + const auto& arg_id_value = value.repl.arg_id.val; + const auto arg = value.repl.arg_id.kind == arg_id_kind::index + ? ctx.arg(arg_id_value.index) + : ctx.arg(arg_id_value.name); + + auto specs = value.repl.specs; + + handle_dynamic_spec(specs.width, specs.width_ref, ctx); + handle_dynamic_spec(specs.precision, + specs.precision_ref, ctx); + + error_handler h; + numeric_specs_checker checker(h, arg.type()); + if (specs.align == align::numeric) checker.require_numeric_argument(); + if (specs.sign != sign::none) checker.check_sign(); + if (specs.alt) checker.require_numeric_argument(); + if (specs.precision >= 0) checker.check_precision(); + + advance_to(parse_ctx, part.arg_id_end); + ctx.advance_to( + visit_format_arg(arg_formatter(ctx, nullptr, &specs), arg)); + break; + } + } + } + return ctx.out(); +} +} // namespace cf + +struct basic_compiled_format {}; + +template +struct compiled_format_base : basic_compiled_format { + using char_type = char_t; + using parts_container = std::vector>; + + parts_container compiled_parts; + + explicit compiled_format_base(basic_string_view format_str) { + compile_format_string(format_str, + [this](const format_part& part) { + compiled_parts.push_back(part); + }); + } + + const parts_container& parts() const { return compiled_parts; } +}; + +template struct format_part_array { + format_part data[N] = {}; + FMT_CONSTEXPR format_part_array() = default; +}; + +template +FMT_CONSTEXPR format_part_array compile_to_parts( + basic_string_view format_str) { + format_part_array parts; + unsigned counter = 0; + // This is not a lambda for compatibility with older compilers. + struct { + format_part* parts; + unsigned* counter; + FMT_CONSTEXPR void operator()(const format_part& part) { + parts[(*counter)++] = part; + } + } collector{parts.data, &counter}; + compile_format_string(format_str, collector); + if (counter < N) { + parts.data[counter] = + format_part::make_text(basic_string_view()); + } + return parts; +} + +template constexpr const T& constexpr_max(const T& a, const T& b) { + return (a < b) ? b : a; +} + +template +struct compiled_format_base::value>> + : basic_compiled_format { + using char_type = char_t; + + FMT_CONSTEXPR explicit compiled_format_base(basic_string_view) {} + +// Workaround for old compilers. Format string compilation will not be +// performed there anyway. +#if FMT_USE_CONSTEXPR + static FMT_CONSTEXPR_DECL const unsigned num_format_parts = + constexpr_max(count_parts(to_string_view(S())), 1u); +#else + static const unsigned num_format_parts = 1; +#endif + + using parts_container = format_part[num_format_parts]; + + const parts_container& parts() const { + static FMT_CONSTEXPR_DECL const auto compiled_parts = + compile_to_parts( + internal::to_string_view(S())); + return compiled_parts.data; + } +}; + +template +class compiled_format : private compiled_format_base { + public: + using typename compiled_format_base::char_type; + + private: + basic_string_view format_str_; + + template + friend auto cf::vformat_to(Range out, CompiledFormat& cf, + basic_format_args args) -> + typename Context::iterator; + + public: + compiled_format() = delete; + explicit constexpr compiled_format(basic_string_view format_str) + : compiled_format_base(format_str), format_str_(format_str) {} +}; + +#ifdef __cpp_if_constexpr +template struct type_list {}; + +// Returns a reference to the argument at index N from [first, rest...]. +template +constexpr const auto& get(const T& first, const Args&... rest) { + static_assert(N < 1 + sizeof...(Args), "index is out of bounds"); + if constexpr (N == 0) + return first; + else + return get(rest...); +} + +template struct get_type_impl; + +template struct get_type_impl> { + using type = remove_cvref_t(std::declval()...))>; +}; + +template +using get_type = typename get_type_impl::type; + +template struct is_compiled_format : std::false_type {}; + +template struct text { + basic_string_view data; + using char_type = Char; + + template + OutputIt format(OutputIt out, const Args&...) const { + // TODO: reserve + return copy_str(data.begin(), data.end(), out); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + +template +constexpr text make_text(basic_string_view s, size_t pos, + size_t size) { + return {{&s[pos], size}}; +} + +template , int> = 0> +OutputIt format_default(OutputIt out, T value) { + // TODO: reserve + format_int fi(value); + return std::copy(fi.data(), fi.data() + fi.size(), out); +} + +template +OutputIt format_default(OutputIt out, double value) { + writer w(out); + w.write(value); + return w.out(); +} + +template +OutputIt format_default(OutputIt out, Char value) { + *out++ = value; + return out; +} + +template +OutputIt format_default(OutputIt out, const Char* value) { + auto length = std::char_traits::length(value); + return copy_str(value, value + length, out); +} + +// A replacement field that refers to argument N. +template struct field { + using char_type = Char; + + template + OutputIt format(OutputIt out, const Args&... args) const { + // This ensures that the argument type is convertile to `const T&`. + const T& arg = get(args...); + return format_default(out, arg); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + +template struct concat { + L lhs; + R rhs; + using char_type = typename L::char_type; + + template + OutputIt format(OutputIt out, const Args&... args) const { + out = lhs.format(out, args...); + return rhs.format(out, args...); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + +template +constexpr concat make_concat(L lhs, R rhs) { + return {lhs, rhs}; +} + +struct unknown_format {}; + +template +constexpr size_t parse_text(basic_string_view str, size_t pos) { + for (size_t size = str.size(); pos != size; ++pos) { + if (str[pos] == '{' || str[pos] == '}') break; + } + return pos; +} + +template +constexpr auto compile_format_string(S format_str); + +template +constexpr auto parse_tail(T head, S format_str) { + if constexpr (POS != to_string_view(format_str).size()) { + constexpr auto tail = compile_format_string(format_str); + if constexpr (std::is_same, + unknown_format>()) + return tail; + else + return make_concat(head, tail); + } else { + return head; + } +} + +// Compiles a non-empty format string and returns the compiled representation +// or unknown_format() on unrecognized input. +template +constexpr auto compile_format_string(S format_str) { + using char_type = typename S::char_type; + constexpr basic_string_view str = format_str; + if constexpr (str[POS] == '{') { + if (POS + 1 == str.size()) + throw format_error("unmatched '{' in format string"); + if constexpr (str[POS + 1] == '{') { + return parse_tail(make_text(str, POS, 1), format_str); + } else if constexpr (str[POS + 1] == '}') { + using type = get_type; + if constexpr (std::is_same::value) { + return parse_tail(field(), + format_str); + } else { + return unknown_format(); + } + } else { + return unknown_format(); + } + } else if constexpr (str[POS] == '}') { + if (POS + 1 == str.size()) + throw format_error("unmatched '}' in format string"); + return parse_tail(make_text(str, POS, 1), format_str); + } else { + constexpr auto end = parse_text(str, POS + 1); + return parse_tail(make_text(str, POS, end - POS), + format_str); + } +} +#endif // __cpp_if_constexpr +} // namespace internal + +#if FMT_USE_CONSTEXPR +# ifdef __cpp_if_constexpr +template ::value)> +constexpr auto compile(S format_str) { + constexpr basic_string_view str = format_str; + if constexpr (str.size() == 0) { + return internal::make_text(str, 0, 0); + } else { + constexpr auto result = + internal::compile_format_string, 0, 0>( + format_str); + if constexpr (std::is_same, + internal::unknown_format>()) { + return internal::compiled_format(to_string_view(format_str)); + } else { + return result; + } + } +} + +template ::value)> +std::basic_string format(const CompiledFormat& cf, const Args&... args) { + basic_memory_buffer buffer; + cf.format(std::back_inserter(buffer), args...); + return to_string(buffer); +} + +template ::value)> +OutputIt format_to(OutputIt out, const CompiledFormat& cf, + const Args&... args) { + return cf.format(out, args...); +} +# else +template ::value)> +constexpr auto compile(S format_str) -> internal::compiled_format { + return internal::compiled_format(to_string_view(format_str)); +} +# endif // __cpp_if_constexpr +#endif // FMT_USE_CONSTEXPR + +// Compiles the format string which must be a string literal. +template +auto compile(const Char (&format_str)[N]) + -> internal::compiled_format { + return internal::compiled_format( + basic_string_view(format_str, N - 1)); +} + +template ::value)> +std::basic_string format(const CompiledFormat& cf, const Args&... args) { + basic_memory_buffer buffer; + using range = buffer_range; + using context = buffer_context; + internal::cf::vformat_to(range(buffer), cf, + make_format_args(args...)); + return to_string(buffer); +} + +template ::value)> +OutputIt format_to(OutputIt out, const CompiledFormat& cf, + const Args&... args) { + using char_type = typename CompiledFormat::char_type; + using range = internal::output_range; + using context = format_context_t; + return internal::cf::vformat_to(range(out), cf, + make_format_args(args...)); +} + +template ::value)> +format_to_n_result format_to_n(OutputIt out, size_t n, + const CompiledFormat& cf, + const Args&... args) { + auto it = + format_to(internal::truncating_iterator(out, n), cf, args...); + return {it.base(), it.count()}; +} + +template +std::size_t formatted_size(const CompiledFormat& cf, const Args&... args) { + return format_to(internal::counting_iterator(), cf, args...).count(); +} + +FMT_END_NAMESPACE + +#endif // FMT_COMPILE_H_ diff --git a/src/fmt/core.h b/src/fmt/core.h new file mode 100644 index 0000000000..0e0824f5fe --- /dev/null +++ b/src/fmt/core.h @@ -0,0 +1,1796 @@ +// Formatting library for C++ - the core API +// +// Copyright (c) 2012 - present, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_CORE_H_ +#define FMT_CORE_H_ + +#include // std::FILE +#include +#include +#include +#include +#include +#include +#include + +// The fmt library version in the form major * 10000 + minor * 100 + patch. +#define FMT_VERSION 60201 + +#ifdef __has_feature +# define FMT_HAS_FEATURE(x) __has_feature(x) +#else +# define FMT_HAS_FEATURE(x) 0 +#endif + +#if defined(__has_include) && !defined(__INTELLISENSE__) && \ + !(defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1600) +# define FMT_HAS_INCLUDE(x) __has_include(x) +#else +# define FMT_HAS_INCLUDE(x) 0 +#endif + +#ifdef __has_cpp_attribute +# define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x) +#else +# define FMT_HAS_CPP_ATTRIBUTE(x) 0 +#endif + +#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \ + (__cplusplus >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute)) + +#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \ + (__cplusplus >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute)) + +#ifdef __clang__ +# define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) +#else +# define FMT_CLANG_VERSION 0 +#endif + +#if defined(__GNUC__) && !defined(__clang__) +# define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__) +#else +# define FMT_GCC_VERSION 0 +#endif + +#if __cplusplus >= 201103L || defined(__GXX_EXPERIMENTAL_CXX0X__) +# define FMT_HAS_GXX_CXX11 FMT_GCC_VERSION +#else +# define FMT_HAS_GXX_CXX11 0 +#endif + +#ifdef __NVCC__ +# define FMT_NVCC __NVCC__ +#else +# define FMT_NVCC 0 +#endif + +#ifdef _MSC_VER +# define FMT_MSC_VER _MSC_VER +#else +# define FMT_MSC_VER 0 +#endif + +// Check if relaxed C++14 constexpr is supported. +// GCC doesn't allow throw in constexpr until version 6 (bug 67371). +#ifndef FMT_USE_CONSTEXPR +# define FMT_USE_CONSTEXPR \ + (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1910 || \ + (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) && \ + !FMT_NVCC +#endif +#if FMT_USE_CONSTEXPR +# define FMT_CONSTEXPR constexpr +# define FMT_CONSTEXPR_DECL constexpr +#else +# define FMT_CONSTEXPR inline +# define FMT_CONSTEXPR_DECL +#endif + +#ifndef FMT_OVERRIDE +# if FMT_HAS_FEATURE(cxx_override) || \ + (FMT_GCC_VERSION >= 408 && FMT_HAS_GXX_CXX11) || FMT_MSC_VER >= 1900 +# define FMT_OVERRIDE override +# else +# define FMT_OVERRIDE +# endif +#endif + +// Check if exceptions are disabled. +#ifndef FMT_EXCEPTIONS +# if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \ + FMT_MSC_VER && !_HAS_EXCEPTIONS +# define FMT_EXCEPTIONS 0 +# else +# define FMT_EXCEPTIONS 1 +# endif +#endif + +// Define FMT_USE_NOEXCEPT to make fmt use noexcept (C++11 feature). +#ifndef FMT_USE_NOEXCEPT +# define FMT_USE_NOEXCEPT 0 +#endif + +#if FMT_USE_NOEXCEPT || FMT_HAS_FEATURE(cxx_noexcept) || \ + (FMT_GCC_VERSION >= 408 && FMT_HAS_GXX_CXX11) || FMT_MSC_VER >= 1900 +# define FMT_DETECTED_NOEXCEPT noexcept +# define FMT_HAS_CXX11_NOEXCEPT 1 +#else +# define FMT_DETECTED_NOEXCEPT throw() +# define FMT_HAS_CXX11_NOEXCEPT 0 +#endif + +#ifndef FMT_NOEXCEPT +# if FMT_EXCEPTIONS || FMT_HAS_CXX11_NOEXCEPT +# define FMT_NOEXCEPT FMT_DETECTED_NOEXCEPT +# else +# define FMT_NOEXCEPT +# endif +#endif + +// [[noreturn]] is disabled on MSVC and NVCC because of bogus unreachable code +// warnings. +#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VER && \ + !FMT_NVCC +# define FMT_NORETURN [[noreturn]] +#else +# define FMT_NORETURN +#endif + +#ifndef FMT_MAYBE_UNUSED +# if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused) +# define FMT_MAYBE_UNUSED [[maybe_unused]] +# else +# define FMT_MAYBE_UNUSED +# endif +#endif + +#ifndef FMT_DEPRECATED +# if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900 +# define FMT_DEPRECATED [[deprecated]] +# else +# if defined(__GNUC__) || defined(__clang__) +# define FMT_DEPRECATED __attribute__((deprecated)) +# elif FMT_MSC_VER +# define FMT_DEPRECATED __declspec(deprecated) +# else +# define FMT_DEPRECATED /* deprecated */ +# endif +# endif +#endif + +// Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers. +#if defined(__INTEL_COMPILER) || defined(__PGI) || FMT_NVCC +# define FMT_DEPRECATED_ALIAS +#else +# define FMT_DEPRECATED_ALIAS FMT_DEPRECATED +#endif + +#ifndef FMT_BEGIN_NAMESPACE +# if FMT_HAS_FEATURE(cxx_inline_namespaces) || FMT_GCC_VERSION >= 404 || \ + FMT_MSC_VER >= 1900 +# define FMT_INLINE_NAMESPACE inline namespace +# define FMT_END_NAMESPACE \ + } \ + } +# else +# define FMT_INLINE_NAMESPACE namespace +# define FMT_END_NAMESPACE \ + } \ + using namespace v6; \ + } +# endif +# define FMT_BEGIN_NAMESPACE \ + namespace fmt { \ + FMT_INLINE_NAMESPACE v6 { +#endif + +#if !defined(FMT_HEADER_ONLY) && defined(_WIN32) +# if FMT_MSC_VER +# define FMT_NO_W4275 __pragma(warning(suppress : 4275)) +# else +# define FMT_NO_W4275 +# endif +# define FMT_CLASS_API FMT_NO_W4275 +# ifdef FMT_EXPORT +# define FMT_API __declspec(dllexport) +# elif defined(FMT_SHARED) +# define FMT_API __declspec(dllimport) +# define FMT_EXTERN_TEMPLATE_API FMT_API +# endif +#endif +#ifndef FMT_CLASS_API +# define FMT_CLASS_API +#endif +#ifndef FMT_API +# if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_API __attribute__((visibility("default"))) +# define FMT_EXTERN_TEMPLATE_API FMT_API +# define FMT_INSTANTIATION_DEF_API +# else +# define FMT_API +# endif +#endif +#ifndef FMT_EXTERN_TEMPLATE_API +# define FMT_EXTERN_TEMPLATE_API +#endif +#ifndef FMT_INSTANTIATION_DEF_API +# define FMT_INSTANTIATION_DEF_API FMT_API +#endif + +#ifndef FMT_HEADER_ONLY +# define FMT_EXTERN extern +#else +# define FMT_EXTERN +#endif + +// libc++ supports string_view in pre-c++17. +#if (FMT_HAS_INCLUDE() && \ + (__cplusplus > 201402L || defined(_LIBCPP_VERSION))) || \ + (defined(_MSVC_LANG) && _MSVC_LANG > 201402L && _MSC_VER >= 1910) +# include +# define FMT_USE_STRING_VIEW +#elif FMT_HAS_INCLUDE("experimental/string_view") && __cplusplus >= 201402L +# include +# define FMT_USE_EXPERIMENTAL_STRING_VIEW +#endif + +#ifndef FMT_UNICODE +# define FMT_UNICODE !FMT_MSC_VER +#endif +#if FMT_UNICODE && FMT_MSC_VER +# pragma execution_character_set("utf-8") +#endif + +FMT_BEGIN_NAMESPACE + +// Implementations of enable_if_t and other metafunctions for older systems. +template +using enable_if_t = typename std::enable_if::type; +template +using conditional_t = typename std::conditional::type; +template using bool_constant = std::integral_constant; +template +using remove_reference_t = typename std::remove_reference::type; +template +using remove_const_t = typename std::remove_const::type; +template +using remove_cvref_t = typename std::remove_cv>::type; +template struct type_identity { using type = T; }; +template using type_identity_t = typename type_identity::type; + +struct monostate {}; + +// An enable_if helper to be used in template parameters which results in much +// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed +// to workaround a bug in MSVC 2019 (see #1140 and #1186). +#define FMT_ENABLE_IF(...) enable_if_t<(__VA_ARGS__), int> = 0 + +namespace internal { + +// A helper function to suppress bogus "conditional expression is constant" +// warnings. +template FMT_CONSTEXPR T const_check(T value) { return value; } + +// A workaround for gcc 4.8 to make void_t work in a SFINAE context. +template struct void_t_impl { using type = void; }; + +FMT_NORETURN FMT_API void assert_fail(const char* file, int line, + const char* message); + +#ifndef FMT_ASSERT +# ifdef NDEBUG +// FMT_ASSERT is not empty to avoid -Werror=empty-body. +# define FMT_ASSERT(condition, message) ((void)0) +# else +# define FMT_ASSERT(condition, message) \ + ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \ + ? (void)0 \ + : ::fmt::internal::assert_fail(__FILE__, __LINE__, (message))) +# endif +#endif + +#if defined(FMT_USE_STRING_VIEW) +template using std_string_view = std::basic_string_view; +#elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW) +template +using std_string_view = std::experimental::basic_string_view; +#else +template struct std_string_view {}; +#endif + +#ifdef FMT_USE_INT128 +// Do nothing. +#elif defined(__SIZEOF_INT128__) && !FMT_NVCC +# define FMT_USE_INT128 1 +using int128_t = __int128_t; +using uint128_t = __uint128_t; +#else +# define FMT_USE_INT128 0 +#endif +#if !FMT_USE_INT128 +struct int128_t {}; +struct uint128_t {}; +#endif + +// Casts a nonnegative integer to unsigned. +template +FMT_CONSTEXPR typename std::make_unsigned::type to_unsigned(Int value) { + FMT_ASSERT(value >= 0, "negative value"); + return static_cast::type>(value); +} + +constexpr unsigned char micro[] = "\u00B5"; + +template constexpr bool is_unicode() { + return FMT_UNICODE || sizeof(Char) != 1 || + (sizeof(micro) == 3 && micro[0] == 0xC2 && micro[1] == 0xB5); +} + +#ifdef __cpp_char8_t +using char8_type = char8_t; +#else +enum char8_type : unsigned char {}; +#endif +} // namespace internal + +template +using void_t = typename internal::void_t_impl::type; + +/** + An implementation of ``std::basic_string_view`` for pre-C++17. It provides a + subset of the API. ``fmt::basic_string_view`` is used for format strings even + if ``std::string_view`` is available to prevent issues when a library is + compiled with a different ``-std`` option than the client code (which is not + recommended). + */ +template class basic_string_view { + private: + const Char* data_; + size_t size_; + + public: + using char_type FMT_DEPRECATED_ALIAS = Char; + using value_type = Char; + using iterator = const Char*; + + FMT_CONSTEXPR basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {} + + /** Constructs a string reference object from a C string and a size. */ + FMT_CONSTEXPR basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT + : data_(s), + size_(count) {} + + /** + \rst + Constructs a string reference object from a C string computing + the size with ``std::char_traits::length``. + \endrst + */ +#if __cplusplus >= 201703L // C++17's char_traits::length() is constexpr. + FMT_CONSTEXPR +#endif + basic_string_view(const Char* s) + : data_(s), size_(std::char_traits::length(s)) {} + + /** Constructs a string reference from a ``std::basic_string`` object. */ + template + FMT_CONSTEXPR basic_string_view( + const std::basic_string& s) FMT_NOEXCEPT + : data_(s.data()), + size_(s.size()) {} + + template < + typename S, + FMT_ENABLE_IF(std::is_same>::value)> + FMT_CONSTEXPR basic_string_view(S s) FMT_NOEXCEPT : data_(s.data()), + size_(s.size()) {} + + /** Returns a pointer to the string data. */ + FMT_CONSTEXPR const Char* data() const { return data_; } + + /** Returns the string size. */ + FMT_CONSTEXPR size_t size() const { return size_; } + + FMT_CONSTEXPR iterator begin() const { return data_; } + FMT_CONSTEXPR iterator end() const { return data_ + size_; } + + FMT_CONSTEXPR const Char& operator[](size_t pos) const { return data_[pos]; } + + FMT_CONSTEXPR void remove_prefix(size_t n) { + data_ += n; + size_ -= n; + } + + // Lexicographically compare this string reference to other. + int compare(basic_string_view other) const { + size_t str_size = size_ < other.size_ ? size_ : other.size_; + int result = std::char_traits::compare(data_, other.data_, str_size); + if (result == 0) + result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1); + return result; + } + + friend bool operator==(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) == 0; + } + friend bool operator!=(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) != 0; + } + friend bool operator<(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) < 0; + } + friend bool operator<=(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) <= 0; + } + friend bool operator>(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) > 0; + } + friend bool operator>=(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) >= 0; + } +}; + +using string_view = basic_string_view; +using wstring_view = basic_string_view; + +#ifndef __cpp_char8_t +// char8_t is deprecated; use char instead. +using char8_t FMT_DEPRECATED_ALIAS = internal::char8_type; +#endif + +/** Specifies if ``T`` is a character type. Can be specialized by users. */ +template struct is_char : std::false_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; + +/** + \rst + Returns a string view of `s`. In order to add custom string type support to + {fmt} provide an overload of `to_string_view` for it in the same namespace as + the type for the argument-dependent lookup to work. + + **Example**:: + + namespace my_ns { + inline string_view to_string_view(const my_string& s) { + return {s.data(), s.length()}; + } + } + std::string message = fmt::format(my_string("The answer is {}"), 42); + \endrst + */ +template ::value)> +inline basic_string_view to_string_view(const Char* s) { + return s; +} + +template +inline basic_string_view to_string_view( + const std::basic_string& s) { + return s; +} + +template +inline basic_string_view to_string_view(basic_string_view s) { + return s; +} + +template >::value)> +inline basic_string_view to_string_view( + internal::std_string_view s) { + return s; +} + +// A base class for compile-time strings. It is defined in the fmt namespace to +// make formatting functions visible via ADL, e.g. format(fmt("{}"), 42). +struct compile_string {}; + +template +struct is_compile_string : std::is_base_of {}; + +template ::value)> +constexpr basic_string_view to_string_view(const S& s) { + return s; +} + +namespace internal { +void to_string_view(...); +using fmt::v6::to_string_view; + +// Specifies whether S is a string type convertible to fmt::basic_string_view. +// It should be a constexpr function but MSVC 2017 fails to compile it in +// enable_if and MSVC 2015 fails to compile it as an alias template. +template +struct is_string : std::is_class()))> { +}; + +template struct char_t_impl {}; +template struct char_t_impl::value>> { + using result = decltype(to_string_view(std::declval())); + using type = typename result::value_type; +}; + +struct error_handler { + FMT_CONSTEXPR error_handler() = default; + FMT_CONSTEXPR error_handler(const error_handler&) = default; + + // This function is intentionally not constexpr to give a compile-time error. + FMT_NORETURN FMT_API void on_error(const char* message); +}; +} // namespace internal + +/** String's character type. */ +template using char_t = typename internal::char_t_impl::type; + +/** + \rst + Parsing context consisting of a format string range being parsed and an + argument counter for automatic indexing. + + You can use one of the following type aliases for common character types: + + +-----------------------+-------------------------------------+ + | Type | Definition | + +=======================+=====================================+ + | format_parse_context | basic_format_parse_context | + +-----------------------+-------------------------------------+ + | wformat_parse_context | basic_format_parse_context | + +-----------------------+-------------------------------------+ + \endrst + */ +template +class basic_format_parse_context : private ErrorHandler { + private: + basic_string_view format_str_; + int next_arg_id_; + + public: + using char_type = Char; + using iterator = typename basic_string_view::iterator; + + explicit FMT_CONSTEXPR basic_format_parse_context( + basic_string_view format_str, ErrorHandler eh = ErrorHandler()) + : ErrorHandler(eh), format_str_(format_str), next_arg_id_(0) {} + + /** + Returns an iterator to the beginning of the format string range being + parsed. + */ + FMT_CONSTEXPR iterator begin() const FMT_NOEXCEPT { + return format_str_.begin(); + } + + /** + Returns an iterator past the end of the format string range being parsed. + */ + FMT_CONSTEXPR iterator end() const FMT_NOEXCEPT { return format_str_.end(); } + + /** Advances the begin iterator to ``it``. */ + FMT_CONSTEXPR void advance_to(iterator it) { + format_str_.remove_prefix(internal::to_unsigned(it - begin())); + } + + /** + Reports an error if using the manual argument indexing; otherwise returns + the next argument index and switches to the automatic indexing. + */ + FMT_CONSTEXPR int next_arg_id() { + if (next_arg_id_ >= 0) return next_arg_id_++; + on_error("cannot switch from manual to automatic argument indexing"); + return 0; + } + + /** + Reports an error if using the automatic argument indexing; otherwise + switches to the manual indexing. + */ + FMT_CONSTEXPR void check_arg_id(int) { + if (next_arg_id_ > 0) + on_error("cannot switch from automatic to manual argument indexing"); + else + next_arg_id_ = -1; + } + + FMT_CONSTEXPR void check_arg_id(basic_string_view) {} + + FMT_CONSTEXPR void on_error(const char* message) { + ErrorHandler::on_error(message); + } + + FMT_CONSTEXPR ErrorHandler error_handler() const { return *this; } +}; + +using format_parse_context = basic_format_parse_context; +using wformat_parse_context = basic_format_parse_context; + +template +using basic_parse_context FMT_DEPRECATED_ALIAS = + basic_format_parse_context; +using parse_context FMT_DEPRECATED_ALIAS = basic_format_parse_context; +using wparse_context FMT_DEPRECATED_ALIAS = basic_format_parse_context; + +template class basic_format_arg; +template class basic_format_args; + +// A formatter for objects of type T. +template +struct formatter { + // A deleted default constructor indicates a disabled formatter. + formatter() = delete; +}; + +template +struct FMT_DEPRECATED convert_to_int + : bool_constant::value && + std::is_convertible::value> {}; + +// Specifies if T has an enabled formatter specialization. A type can be +// formattable even if it doesn't have a formatter e.g. via a conversion. +template +using has_formatter = + std::is_constructible>; + +namespace internal { + +/** A contiguous memory buffer with an optional growing ability. */ +template class buffer { + private: + T* ptr_; + std::size_t size_; + std::size_t capacity_; + + protected: + // Don't initialize ptr_ since it is not accessed to save a few cycles. + buffer(std::size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {} + + buffer(T* p = nullptr, std::size_t sz = 0, std::size_t cap = 0) FMT_NOEXCEPT + : ptr_(p), + size_(sz), + capacity_(cap) {} + + /** Sets the buffer data and capacity. */ + void set(T* buf_data, std::size_t buf_capacity) FMT_NOEXCEPT { + ptr_ = buf_data; + capacity_ = buf_capacity; + } + + /** Increases the buffer capacity to hold at least *capacity* elements. */ + virtual void grow(std::size_t capacity) = 0; + + public: + using value_type = T; + using const_reference = const T&; + + buffer(const buffer&) = delete; + void operator=(const buffer&) = delete; + virtual ~buffer() = default; + + T* begin() FMT_NOEXCEPT { return ptr_; } + T* end() FMT_NOEXCEPT { return ptr_ + size_; } + + const T* begin() const FMT_NOEXCEPT { return ptr_; } + const T* end() const FMT_NOEXCEPT { return ptr_ + size_; } + + /** Returns the size of this buffer. */ + std::size_t size() const FMT_NOEXCEPT { return size_; } + + /** Returns the capacity of this buffer. */ + std::size_t capacity() const FMT_NOEXCEPT { return capacity_; } + + /** Returns a pointer to the buffer data. */ + T* data() FMT_NOEXCEPT { return ptr_; } + + /** Returns a pointer to the buffer data. */ + const T* data() const FMT_NOEXCEPT { return ptr_; } + + /** + Resizes the buffer. If T is a POD type new elements may not be initialized. + */ + void resize(std::size_t new_size) { + reserve(new_size); + size_ = new_size; + } + + /** Clears this buffer. */ + void clear() { size_ = 0; } + + /** Reserves space to store at least *capacity* elements. */ + void reserve(std::size_t new_capacity) { + if (new_capacity > capacity_) grow(new_capacity); + } + + void push_back(const T& value) { + reserve(size_ + 1); + ptr_[size_++] = value; + } + + /** Appends data to the end of the buffer. */ + template void append(const U* begin, const U* end); + + template T& operator[](I index) { return ptr_[index]; } + template const T& operator[](I index) const { + return ptr_[index]; + } +}; + +// A container-backed buffer. +template +class container_buffer : public buffer { + private: + Container& container_; + + protected: + void grow(std::size_t capacity) FMT_OVERRIDE { + container_.resize(capacity); + this->set(&container_[0], capacity); + } + + public: + explicit container_buffer(Container& c) + : buffer(c.size()), container_(c) {} +}; + +// Extracts a reference to the container from back_insert_iterator. +template +inline Container& get_container(std::back_insert_iterator it) { + using bi_iterator = std::back_insert_iterator; + struct accessor : bi_iterator { + accessor(bi_iterator iter) : bi_iterator(iter) {} + using bi_iterator::container; + }; + return *accessor(it).container; +} + +template +struct fallback_formatter { + fallback_formatter() = delete; +}; + +// Specifies if T has an enabled fallback_formatter specialization. +template +using has_fallback_formatter = + std::is_constructible>; + +template struct named_arg_base; +template struct named_arg; + +enum class type { + none_type, + named_arg_type, + // Integer types should go first, + int_type, + uint_type, + long_long_type, + ulong_long_type, + int128_type, + uint128_type, + bool_type, + char_type, + last_integer_type = char_type, + // followed by floating-point types. + float_type, + double_type, + long_double_type, + last_numeric_type = long_double_type, + cstring_type, + string_type, + pointer_type, + custom_type +}; + +// Maps core type T to the corresponding type enum constant. +template +struct type_constant : std::integral_constant {}; + +#define FMT_TYPE_CONSTANT(Type, constant) \ + template \ + struct type_constant \ + : std::integral_constant {} + +FMT_TYPE_CONSTANT(const named_arg_base&, named_arg_type); +FMT_TYPE_CONSTANT(int, int_type); +FMT_TYPE_CONSTANT(unsigned, uint_type); +FMT_TYPE_CONSTANT(long long, long_long_type); +FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type); +FMT_TYPE_CONSTANT(int128_t, int128_type); +FMT_TYPE_CONSTANT(uint128_t, uint128_type); +FMT_TYPE_CONSTANT(bool, bool_type); +FMT_TYPE_CONSTANT(Char, char_type); +FMT_TYPE_CONSTANT(float, float_type); +FMT_TYPE_CONSTANT(double, double_type); +FMT_TYPE_CONSTANT(long double, long_double_type); +FMT_TYPE_CONSTANT(const Char*, cstring_type); +FMT_TYPE_CONSTANT(basic_string_view, string_type); +FMT_TYPE_CONSTANT(const void*, pointer_type); + +FMT_CONSTEXPR bool is_integral_type(type t) { + FMT_ASSERT(t != type::named_arg_type, "invalid argument type"); + return t > type::none_type && t <= type::last_integer_type; +} + +FMT_CONSTEXPR bool is_arithmetic_type(type t) { + FMT_ASSERT(t != type::named_arg_type, "invalid argument type"); + return t > type::none_type && t <= type::last_numeric_type; +} + +template struct string_value { + const Char* data; + std::size_t size; +}; + +template struct custom_value { + using parse_context = basic_format_parse_context; + const void* value; + void (*format)(const void* arg, + typename Context::parse_context_type& parse_ctx, Context& ctx); +}; + +// A formatting argument value. +template class value { + public: + using char_type = typename Context::char_type; + + union { + int int_value; + unsigned uint_value; + long long long_long_value; + unsigned long long ulong_long_value; + int128_t int128_value; + uint128_t uint128_value; + bool bool_value; + char_type char_value; + float float_value; + double double_value; + long double long_double_value; + const void* pointer; + string_value string; + custom_value custom; + const named_arg_base* named_arg; + }; + + FMT_CONSTEXPR value(int val = 0) : int_value(val) {} + FMT_CONSTEXPR value(unsigned val) : uint_value(val) {} + value(long long val) : long_long_value(val) {} + value(unsigned long long val) : ulong_long_value(val) {} + value(int128_t val) : int128_value(val) {} + value(uint128_t val) : uint128_value(val) {} + value(float val) : float_value(val) {} + value(double val) : double_value(val) {} + value(long double val) : long_double_value(val) {} + value(bool val) : bool_value(val) {} + value(char_type val) : char_value(val) {} + value(const char_type* val) { string.data = val; } + value(basic_string_view val) { + string.data = val.data(); + string.size = val.size(); + } + value(const void* val) : pointer(val) {} + + template value(const T& val) { + custom.value = &val; + // Get the formatter type through the context to allow different contexts + // have different extension points, e.g. `formatter` for `format` and + // `printf_formatter` for `printf`. + custom.format = format_custom_arg< + T, conditional_t::value, + typename Context::template formatter_type, + fallback_formatter>>; + } + + value(const named_arg_base& val) { named_arg = &val; } + + private: + // Formats an argument of a custom type, such as a user-defined class. + template + static void format_custom_arg(const void* arg, + typename Context::parse_context_type& parse_ctx, + Context& ctx) { + Formatter f; + parse_ctx.advance_to(f.parse(parse_ctx)); + ctx.advance_to(f.format(*static_cast(arg), ctx)); + } +}; + +template +FMT_CONSTEXPR basic_format_arg make_arg(const T& value); + +// To minimize the number of types we need to deal with, long is translated +// either to int or to long long depending on its size. +enum { long_short = sizeof(long) == sizeof(int) }; +using long_type = conditional_t; +using ulong_type = conditional_t; + +// Maps formatting arguments to core types. +template struct arg_mapper { + using char_type = typename Context::char_type; + + FMT_CONSTEXPR int map(signed char val) { return val; } + FMT_CONSTEXPR unsigned map(unsigned char val) { return val; } + FMT_CONSTEXPR int map(short val) { return val; } + FMT_CONSTEXPR unsigned map(unsigned short val) { return val; } + FMT_CONSTEXPR int map(int val) { return val; } + FMT_CONSTEXPR unsigned map(unsigned val) { return val; } + FMT_CONSTEXPR long_type map(long val) { return val; } + FMT_CONSTEXPR ulong_type map(unsigned long val) { return val; } + FMT_CONSTEXPR long long map(long long val) { return val; } + FMT_CONSTEXPR unsigned long long map(unsigned long long val) { return val; } + FMT_CONSTEXPR int128_t map(int128_t val) { return val; } + FMT_CONSTEXPR uint128_t map(uint128_t val) { return val; } + FMT_CONSTEXPR bool map(bool val) { return val; } + + template ::value)> + FMT_CONSTEXPR char_type map(T val) { + static_assert( + std::is_same::value || std::is_same::value, + "mixing character types is disallowed"); + return val; + } + + FMT_CONSTEXPR float map(float val) { return val; } + FMT_CONSTEXPR double map(double val) { return val; } + FMT_CONSTEXPR long double map(long double val) { return val; } + + FMT_CONSTEXPR const char_type* map(char_type* val) { return val; } + FMT_CONSTEXPR const char_type* map(const char_type* val) { return val; } + template ::value)> + FMT_CONSTEXPR basic_string_view map(const T& val) { + static_assert(std::is_same>::value, + "mixing character types is disallowed"); + return to_string_view(val); + } + template , T>::value && + !is_string::value && !has_formatter::value && + !has_fallback_formatter::value)> + FMT_CONSTEXPR basic_string_view map(const T& val) { + return basic_string_view(val); + } + template < + typename T, + FMT_ENABLE_IF( + std::is_constructible, T>::value && + !std::is_constructible, T>::value && + !is_string::value && !has_formatter::value && + !has_fallback_formatter::value)> + FMT_CONSTEXPR basic_string_view map(const T& val) { + return std_string_view(val); + } + FMT_CONSTEXPR const char* map(const signed char* val) { + static_assert(std::is_same::value, "invalid string type"); + return reinterpret_cast(val); + } + FMT_CONSTEXPR const char* map(const unsigned char* val) { + static_assert(std::is_same::value, "invalid string type"); + return reinterpret_cast(val); + } + + FMT_CONSTEXPR const void* map(void* val) { return val; } + FMT_CONSTEXPR const void* map(const void* val) { return val; } + FMT_CONSTEXPR const void* map(std::nullptr_t val) { return val; } + template FMT_CONSTEXPR int map(const T*) { + // Formatting of arbitrary pointers is disallowed. If you want to output + // a pointer cast it to "void *" or "const void *". In particular, this + // forbids formatting of "[const] volatile char *" which is printed as bool + // by iostreams. + static_assert(!sizeof(T), "formatting of non-void pointers is disallowed"); + return 0; + } + + template ::value && + !has_formatter::value && + !has_fallback_formatter::value)> + FMT_CONSTEXPR auto map(const T& val) + -> decltype(std::declval().map( + static_cast::type>(val))) { + return map(static_cast::type>(val)); + } + template ::value && !is_char::value && + (has_formatter::value || + has_fallback_formatter::value))> + FMT_CONSTEXPR const T& map(const T& val) { + return val; + } + + template + FMT_CONSTEXPR const named_arg_base& map( + const named_arg& val) { + auto arg = make_arg(val.value); + std::memcpy(val.data, &arg, sizeof(arg)); + return val; + } + + int map(...) { + constexpr bool formattable = sizeof(Context) == 0; + static_assert( + formattable, + "Cannot format argument. To make type T formattable provide a " + "formatter specialization: " + "https://fmt.dev/latest/api.html#formatting-user-defined-types"); + return 0; + } +}; + +// A type constant after applying arg_mapper. +template +using mapped_type_constant = + type_constant().map(std::declval())), + typename Context::char_type>; + +enum { packed_arg_bits = 5 }; +// Maximum number of arguments with packed types. +enum { max_packed_args = 63 / packed_arg_bits }; +enum : unsigned long long { is_unpacked_bit = 1ULL << 63 }; + +template class arg_map; +} // namespace internal + +// A formatting argument. It is a trivially copyable/constructible type to +// allow storage in basic_memory_buffer. +template class basic_format_arg { + private: + internal::value value_; + internal::type type_; + + template + friend FMT_CONSTEXPR basic_format_arg internal::make_arg( + const T& value); + + template + friend FMT_CONSTEXPR auto visit_format_arg(Visitor&& vis, + const basic_format_arg& arg) + -> decltype(vis(0)); + + friend class basic_format_args; + friend class internal::arg_map; + + using char_type = typename Context::char_type; + + public: + class handle { + public: + explicit handle(internal::custom_value custom) : custom_(custom) {} + + void format(typename Context::parse_context_type& parse_ctx, + Context& ctx) const { + custom_.format(custom_.value, parse_ctx, ctx); + } + + private: + internal::custom_value custom_; + }; + + FMT_CONSTEXPR basic_format_arg() : type_(internal::type::none_type) {} + + FMT_CONSTEXPR explicit operator bool() const FMT_NOEXCEPT { + return type_ != internal::type::none_type; + } + + internal::type type() const { return type_; } + + bool is_integral() const { return internal::is_integral_type(type_); } + bool is_arithmetic() const { return internal::is_arithmetic_type(type_); } +}; + +/** + \rst + Visits an argument dispatching to the appropriate visit method based on + the argument type. For example, if the argument type is ``double`` then + ``vis(value)`` will be called with the value of type ``double``. + \endrst + */ +template +FMT_CONSTEXPR auto visit_format_arg(Visitor&& vis, + const basic_format_arg& arg) + -> decltype(vis(0)) { + using char_type = typename Context::char_type; + switch (arg.type_) { + case internal::type::none_type: + break; + case internal::type::named_arg_type: + FMT_ASSERT(false, "invalid argument type"); + break; + case internal::type::int_type: + return vis(arg.value_.int_value); + case internal::type::uint_type: + return vis(arg.value_.uint_value); + case internal::type::long_long_type: + return vis(arg.value_.long_long_value); + case internal::type::ulong_long_type: + return vis(arg.value_.ulong_long_value); +#if FMT_USE_INT128 + case internal::type::int128_type: + return vis(arg.value_.int128_value); + case internal::type::uint128_type: + return vis(arg.value_.uint128_value); +#else + case internal::type::int128_type: + case internal::type::uint128_type: + break; +#endif + case internal::type::bool_type: + return vis(arg.value_.bool_value); + case internal::type::char_type: + return vis(arg.value_.char_value); + case internal::type::float_type: + return vis(arg.value_.float_value); + case internal::type::double_type: + return vis(arg.value_.double_value); + case internal::type::long_double_type: + return vis(arg.value_.long_double_value); + case internal::type::cstring_type: + return vis(arg.value_.string.data); + case internal::type::string_type: + return vis(basic_string_view(arg.value_.string.data, + arg.value_.string.size)); + case internal::type::pointer_type: + return vis(arg.value_.pointer); + case internal::type::custom_type: + return vis(typename basic_format_arg::handle(arg.value_.custom)); + } + return vis(monostate()); +} + +namespace internal { +// A map from argument names to their values for named arguments. +template class arg_map { + private: + using char_type = typename Context::char_type; + + struct entry { + basic_string_view name; + basic_format_arg arg; + }; + + entry* map_; + unsigned size_; + + void push_back(value val) { + const auto& named = *val.named_arg; + map_[size_] = {named.name, named.template deserialize()}; + ++size_; + } + + public: + arg_map(const arg_map&) = delete; + void operator=(const arg_map&) = delete; + arg_map() : map_(nullptr), size_(0) {} + void init(const basic_format_args& args); + ~arg_map() { delete[] map_; } + + basic_format_arg find(basic_string_view name) const { + // The list is unsorted, so just return the first matching name. + for (entry *it = map_, *end = map_ + size_; it != end; ++it) { + if (it->name == name) return it->arg; + } + return {}; + } +}; + +// A type-erased reference to an std::locale to avoid heavy include. +class locale_ref { + private: + const void* locale_; // A type-erased pointer to std::locale. + + public: + locale_ref() : locale_(nullptr) {} + template explicit locale_ref(const Locale& loc); + + explicit operator bool() const FMT_NOEXCEPT { return locale_ != nullptr; } + + template Locale get() const; +}; + +template constexpr unsigned long long encode_types() { return 0; } + +template +constexpr unsigned long long encode_types() { + return static_cast(mapped_type_constant::value) | + (encode_types() << packed_arg_bits); +} + +template +FMT_CONSTEXPR basic_format_arg make_arg(const T& value) { + basic_format_arg arg; + arg.type_ = mapped_type_constant::value; + arg.value_ = arg_mapper().map(value); + return arg; +} + +// The type template parameter is there to avoid an ODR violation when using +// a fallback formatter in one translation unit and an implicit conversion in +// another (not recommended). +template +inline value make_arg(const T& val) { + return arg_mapper().map(val); +} + +template +inline basic_format_arg make_arg(const T& value) { + return make_arg(value); +} + +template struct is_reference_wrapper : std::false_type {}; + +template +struct is_reference_wrapper> : std::true_type {}; + +class dynamic_arg_list { + // Workaround for clang's -Wweak-vtables. Unlike for regular classes, for + // templates it doesn't complain about inability to deduce single translation + // unit for placing vtable. So storage_node_base is made a fake template. + template struct node { + virtual ~node() = default; + std::unique_ptr> next; + }; + + template struct typed_node : node<> { + T value; + + template + FMT_CONSTEXPR typed_node(const Arg& arg) : value(arg) {} + + template + FMT_CONSTEXPR typed_node(const basic_string_view& arg) + : value(arg.data(), arg.size()) {} + }; + + std::unique_ptr> head_; + + public: + template const T& push(const Arg& arg) { + auto node = std::unique_ptr>(new typed_node(arg)); + auto& value = node->value; + node->next = std::move(head_); + head_ = std::move(node); + return value; + } +}; +} // namespace internal + +// Formatting context. +template class basic_format_context { + public: + /** The character type for the output. */ + using char_type = Char; + + private: + OutputIt out_; + basic_format_args args_; + internal::arg_map map_; + internal::locale_ref loc_; + + public: + using iterator = OutputIt; + using format_arg = basic_format_arg; + using parse_context_type = basic_format_parse_context; + template using formatter_type = formatter; + + basic_format_context(const basic_format_context&) = delete; + void operator=(const basic_format_context&) = delete; + /** + Constructs a ``basic_format_context`` object. References to the arguments are + stored in the object so make sure they have appropriate lifetimes. + */ + basic_format_context(OutputIt out, + basic_format_args ctx_args, + internal::locale_ref loc = internal::locale_ref()) + : out_(out), args_(ctx_args), loc_(loc) {} + + format_arg arg(int id) const { return args_.get(id); } + + // Checks if manual indexing is used and returns the argument with the + // specified name. + format_arg arg(basic_string_view name); + + internal::error_handler error_handler() { return {}; } + void on_error(const char* message) { error_handler().on_error(message); } + + // Returns an iterator to the beginning of the output range. + iterator out() { return out_; } + + // Advances the begin iterator to ``it``. + void advance_to(iterator it) { out_ = it; } + + internal::locale_ref locale() { return loc_; } +}; + +template +using buffer_context = + basic_format_context>, + Char>; +using format_context = buffer_context; +using wformat_context = buffer_context; + +/** + \rst + An array of references to arguments. It can be implicitly converted into + `~fmt::basic_format_args` for passing into type-erased formatting functions + such as `~fmt::vformat`. + \endrst + */ +template +class format_arg_store +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 + // Workaround a GCC template argument substitution bug. + : public basic_format_args +#endif +{ + private: + static const size_t num_args = sizeof...(Args); + static const bool is_packed = num_args < internal::max_packed_args; + + using value_type = conditional_t, + basic_format_arg>; + + // If the arguments are not packed, add one more element to mark the end. + value_type data_[num_args + (num_args == 0 ? 1 : 0)]; + + friend class basic_format_args; + + public: + static constexpr unsigned long long types = + is_packed ? internal::encode_types() + : internal::is_unpacked_bit | num_args; + + format_arg_store(const Args&... args) + : +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 + basic_format_args(*this), +#endif + data_{internal::make_arg< + is_packed, Context, + internal::mapped_type_constant::value>(args)...} { + } +}; + +/** + \rst + Constructs an `~fmt::format_arg_store` object that contains references to + arguments and can be implicitly converted to `~fmt::format_args`. `Context` + can be omitted in which case it defaults to `~fmt::context`. + See `~fmt::arg` for lifetime considerations. + \endrst + */ +template +inline format_arg_store make_format_args( + const Args&... args) { + return {args...}; +} + +/** + \rst + A dynamic version of `fmt::format_arg_store<>`. + It's equipped with a storage to potentially temporary objects which lifetime + could be shorter than the format arguments object. + + It can be implicitly converted into `~fmt::basic_format_args` for passing + into type-erased formatting functions such as `~fmt::vformat`. + \endrst + */ +template +class dynamic_format_arg_store +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 + // Workaround a GCC template argument substitution bug. + : public basic_format_args +#endif +{ + private: + using char_type = typename Context::char_type; + + template struct need_copy { + static constexpr internal::type mapped_type = + internal::mapped_type_constant::value; + + enum { + value = !(internal::is_reference_wrapper::value || + std::is_same>::value || + std::is_same>::value || + (mapped_type != internal::type::cstring_type && + mapped_type != internal::type::string_type && + mapped_type != internal::type::custom_type && + mapped_type != internal::type::named_arg_type)) + }; + }; + + template + using stored_type = conditional_t::value, + std::basic_string, T>; + + // Storage of basic_format_arg must be contiguous. + std::vector> data_; + + // Storage of arguments not fitting into basic_format_arg must grow + // without relocation because items in data_ refer to it. + internal::dynamic_arg_list dynamic_args_; + + friend class basic_format_args; + + unsigned long long get_types() const { + return internal::is_unpacked_bit | data_.size(); + } + + template void emplace_arg(const T& arg) { + data_.emplace_back(internal::make_arg(arg)); + } + + public: + /** + \rst + Adds an argument into the dynamic store for later passing to a formating + function. + + Note that custom types and string types (but not string views!) are copied + into the store with dynamic memory (in addition to resizing vector). + + **Example**:: + + fmt::dynamic_format_arg_store store; + store.push_back(42); + store.push_back("abc"); + store.push_back(1.5f); + std::string result = fmt::vformat("{} and {} and {}", store); + \endrst + */ + template void push_back(const T& arg) { + static_assert( + !std::is_base_of, T>::value, + "named arguments are not supported yet"); + if (internal::const_check(need_copy::value)) + emplace_arg(dynamic_args_.push>(arg)); + else + emplace_arg(arg); + } + + /** + Adds a reference to the argument into the dynamic store for later passing to + a formating function. + */ + template void push_back(std::reference_wrapper arg) { + static_assert( + need_copy::value, + "objects of built-in types and string views are always copied"); + emplace_arg(arg.get()); + } +}; + +/** + \rst + A view of a collection of formatting arguments. To avoid lifetime issues it + should only be used as a parameter type in type-erased functions such as + ``vformat``:: + + void vlog(string_view format_str, format_args args); // OK + format_args args = make_format_args(42); // Error: dangling reference + \endrst + */ +template class basic_format_args { + public: + using size_type = int; + using format_arg = basic_format_arg; + + private: + // To reduce compiled code size per formatting function call, types of first + // max_packed_args arguments are passed in the types_ field. + unsigned long long types_; + union { + // If the number of arguments is less than max_packed_args, the argument + // values are stored in values_, otherwise they are stored in args_. + // This is done to reduce compiled code size as storing larger objects + // may require more code (at least on x86-64) even if the same amount of + // data is actually copied to stack. It saves ~10% on the bloat test. + const internal::value* values_; + const format_arg* args_; + }; + + bool is_packed() const { return (types_ & internal::is_unpacked_bit) == 0; } + + internal::type type(int index) const { + int shift = index * internal::packed_arg_bits; + unsigned int mask = (1 << internal::packed_arg_bits) - 1; + return static_cast((types_ >> shift) & mask); + } + + friend class internal::arg_map; + + void set_data(const internal::value* values) { values_ = values; } + void set_data(const format_arg* args) { args_ = args; } + + format_arg do_get(int index) const { + format_arg arg; + if (!is_packed()) { + auto num_args = max_size(); + if (index < num_args) arg = args_[index]; + return arg; + } + if (index > internal::max_packed_args) return arg; + arg.type_ = type(index); + if (arg.type_ == internal::type::none_type) return arg; + internal::value& val = arg.value_; + val = values_[index]; + return arg; + } + + public: + basic_format_args() : types_(0) {} + + /** + \rst + Constructs a `basic_format_args` object from `~fmt::format_arg_store`. + \endrst + */ + template + basic_format_args(const format_arg_store& store) + : types_(store.types) { + set_data(store.data_); + } + + /** + \rst + Constructs a `basic_format_args` object from + `~fmt::dynamic_format_arg_store`. + \endrst + */ + basic_format_args(const dynamic_format_arg_store& store) + : types_(store.get_types()) { + set_data(store.data_.data()); + } + + /** + \rst + Constructs a `basic_format_args` object from a dynamic set of arguments. + \endrst + */ + basic_format_args(const format_arg* args, int count) + : types_(internal::is_unpacked_bit | internal::to_unsigned(count)) { + set_data(args); + } + + /** Returns the argument at specified index. */ + format_arg get(int index) const { + format_arg arg = do_get(index); + if (arg.type_ == internal::type::named_arg_type) + arg = arg.value_.named_arg->template deserialize(); + return arg; + } + + int max_size() const { + unsigned long long max_packed = internal::max_packed_args; + return static_cast(is_packed() ? max_packed + : types_ & ~internal::is_unpacked_bit); + } +}; + +/** An alias to ``basic_format_args``. */ +// It is a separate type rather than an alias to make symbols readable. +struct format_args : basic_format_args { + template + format_args(Args&&... args) + : basic_format_args(static_cast(args)...) {} +}; +struct wformat_args : basic_format_args { + template + wformat_args(Args&&... args) + : basic_format_args(static_cast(args)...) {} +}; + +template struct is_contiguous : std::false_type {}; + +template +struct is_contiguous> : std::true_type {}; + +template +struct is_contiguous> : std::true_type {}; + +namespace internal { + +template +struct is_contiguous_back_insert_iterator : std::false_type {}; +template +struct is_contiguous_back_insert_iterator> + : is_contiguous {}; + +template struct named_arg_base { + basic_string_view name; + + // Serialized value. + mutable char data[sizeof(basic_format_arg>)]; + + named_arg_base(basic_string_view nm) : name(nm) {} + + template basic_format_arg deserialize() const { + basic_format_arg arg; + std::memcpy(&arg, data, sizeof(basic_format_arg)); + return arg; + } +}; + +struct view {}; + +template +struct named_arg : view, named_arg_base { + const T& value; + + named_arg(basic_string_view name, const T& val) + : named_arg_base(name), value(val) {} +}; + +template ::value)> +inline void check_format_string(const S&) { +#if defined(FMT_ENFORCE_COMPILE_STRING) + static_assert(is_compile_string::value, + "FMT_ENFORCE_COMPILE_STRING requires all format strings to " + "utilize FMT_STRING() or fmt()."); +#endif +} +template ::value)> +void check_format_string(S); + +template struct bool_pack; +template +using all_true = + std::is_same, bool_pack>; + +template > +inline format_arg_store, remove_reference_t...> +make_args_checked(const S& format_str, + const remove_reference_t&... args) { + static_assert( + all_true<(!std::is_base_of>::value || + !std::is_reference::value)...>::value, + "passing views as lvalues is disallowed"); + check_format_string(format_str); + return {args...}; +} + +template +std::basic_string vformat( + basic_string_view format_str, + basic_format_args>> args); + +template +typename buffer_context::iterator vformat_to( + buffer& buf, basic_string_view format_str, + basic_format_args>> args); + +template ::value)> +inline void vprint_mojibake(std::FILE*, basic_string_view, const Args&) {} + +FMT_API void vprint_mojibake(std::FILE*, string_view, format_args); +#ifndef _WIN32 +inline void vprint_mojibake(std::FILE*, string_view, format_args) {} +#endif +} // namespace internal + +/** + \rst + Returns a named argument to be used in a formatting function. It should only + be used in a call to a formatting function. + + **Example**:: + + fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23)); + \endrst + */ +template > +inline internal::named_arg arg(const S& name, const T& arg) { + static_assert(internal::is_string::value, ""); + return {name, arg}; +} + +// Disable nested named arguments, e.g. ``arg("a", arg("b", 42))``. +template +void arg(S, internal::named_arg) = delete; + +/** Formats a string and writes the output to ``out``. */ +// GCC 8 and earlier cannot handle std::back_insert_iterator with +// vformat_to(...) overload, so SFINAE on iterator type instead. +template , + FMT_ENABLE_IF( + internal::is_contiguous_back_insert_iterator::value)> +OutputIt vformat_to( + OutputIt out, const S& format_str, + basic_format_args>> args) { + using container = remove_reference_t; + internal::container_buffer buf((internal::get_container(out))); + internal::vformat_to(buf, to_string_view(format_str), args); + return out; +} + +template ::value&& internal::is_string::value)> +inline std::back_insert_iterator format_to( + std::back_insert_iterator out, const S& format_str, + Args&&... args) { + return vformat_to(out, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +template > +inline std::basic_string vformat( + const S& format_str, + basic_format_args>> args) { + return internal::vformat(to_string_view(format_str), args); +} + +/** + \rst + Formats arguments and returns the result as a string. + + **Example**:: + + #include + std::string message = fmt::format("The answer is {}", 42); + \endrst +*/ +// Pass char_t as a default template parameter instead of using +// std::basic_string> to reduce the symbol size. +template > +inline std::basic_string format(const S& format_str, Args&&... args) { + return internal::vformat( + to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +FMT_API void vprint(string_view, format_args); +FMT_API void vprint(std::FILE*, string_view, format_args); + +/** + \rst + Formats ``args`` according to specifications in ``format_str`` and writes the + output to the file ``f``. Strings are assumed to be Unicode-encoded unless the + ``FMT_UNICODE`` macro is set to 0. + + **Example**:: + + fmt::print(stderr, "Don't {}!", "panic"); + \endrst + */ +template > +inline void print(std::FILE* f, const S& format_str, Args&&... args) { + return internal::is_unicode() + ? vprint(f, to_string_view(format_str), + internal::make_args_checked(format_str, args...)) + : internal::vprint_mojibake( + f, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +/** + \rst + Formats ``args`` according to specifications in ``format_str`` and writes + the output to ``stdout``. Strings are assumed to be Unicode-encoded unless + the ``FMT_UNICODE`` macro is set to 0. + + **Example**:: + + fmt::print("Elapsed time: {0:.2f} seconds", 1.23); + \endrst + */ +template > +inline void print(const S& format_str, Args&&... args) { + return internal::is_unicode() + ? vprint(to_string_view(format_str), + internal::make_args_checked(format_str, args...)) + : internal::vprint_mojibake( + stdout, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} +FMT_END_NAMESPACE + +#endif // FMT_CORE_H_ diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h new file mode 100644 index 0000000000..f632714d81 --- /dev/null +++ b/src/fmt/format-inl.h @@ -0,0 +1,1403 @@ +// Formatting library for C++ - implementation +// +// Copyright (c) 2012 - 2016, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_FORMAT_INL_H_ +#define FMT_FORMAT_INL_H_ + +#include +#include +#include +#include +#include +#include // for std::memmove +#include + +#include "format.h" +#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +# include +#endif + +#ifdef _WIN32 +# include +# include +#endif + +#ifdef _MSC_VER +# pragma warning(push) +# pragma warning(disable : 4702) // unreachable code +#endif + +// Dummy implementations of strerror_r and strerror_s called if corresponding +// system functions are not available. +inline fmt::internal::null<> strerror_r(int, char*, ...) { return {}; } +inline fmt::internal::null<> strerror_s(char*, std::size_t, ...) { return {}; } + +FMT_BEGIN_NAMESPACE +namespace internal { + +FMT_FUNC void assert_fail(const char* file, int line, const char* message) { + print(stderr, "{}:{}: assertion failed: {}", file, line, message); + std::abort(); +} + +#ifndef _MSC_VER +# define FMT_SNPRINTF snprintf +#else // _MSC_VER +inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) { + va_list args; + va_start(args, format); + int result = vsnprintf_s(buffer, size, _TRUNCATE, format, args); + va_end(args); + return result; +} +# define FMT_SNPRINTF fmt_snprintf +#endif // _MSC_VER + +// A portable thread-safe version of strerror. +// Sets buffer to point to a string describing the error code. +// This can be either a pointer to a string stored in buffer, +// or a pointer to some static immutable string. +// Returns one of the following values: +// 0 - success +// ERANGE - buffer is not large enough to store the error message +// other - failure +// Buffer should be at least of size 1. +FMT_FUNC int safe_strerror(int error_code, char*& buffer, + std::size_t buffer_size) FMT_NOEXCEPT { + FMT_ASSERT(buffer != nullptr && buffer_size != 0, "invalid buffer"); + + class dispatcher { + private: + int error_code_; + char*& buffer_; + std::size_t buffer_size_; + + // A noop assignment operator to avoid bogus warnings. + void operator=(const dispatcher&) {} + + // Handle the result of XSI-compliant version of strerror_r. + int handle(int result) { + // glibc versions before 2.13 return result in errno. + return result == -1 ? errno : result; + } + + // Handle the result of GNU-specific version of strerror_r. + FMT_MAYBE_UNUSED + int handle(char* message) { + // If the buffer is full then the message is probably truncated. + if (message == buffer_ && strlen(buffer_) == buffer_size_ - 1) + return ERANGE; + buffer_ = message; + return 0; + } + + // Handle the case when strerror_r is not available. + FMT_MAYBE_UNUSED + int handle(internal::null<>) { + return fallback(strerror_s(buffer_, buffer_size_, error_code_)); + } + + // Fallback to strerror_s when strerror_r is not available. + FMT_MAYBE_UNUSED + int fallback(int result) { + // If the buffer is full then the message is probably truncated. + return result == 0 && strlen(buffer_) == buffer_size_ - 1 ? ERANGE + : result; + } + +#if !FMT_MSC_VER + // Fallback to strerror if strerror_r and strerror_s are not available. + int fallback(internal::null<>) { + errno = 0; + buffer_ = strerror(error_code_); + return errno; + } +#endif + + public: + dispatcher(int err_code, char*& buf, std::size_t buf_size) + : error_code_(err_code), buffer_(buf), buffer_size_(buf_size) {} + + int run() { return handle(strerror_r(error_code_, buffer_, buffer_size_)); } + }; + return dispatcher(error_code, buffer, buffer_size).run(); +} + +FMT_FUNC void format_error_code(internal::buffer& out, int error_code, + string_view message) FMT_NOEXCEPT { + // Report error code making sure that the output fits into + // inline_buffer_size to avoid dynamic memory allocation and potential + // bad_alloc. + out.resize(0); + static const char SEP[] = ": "; + static const char ERROR_STR[] = "error "; + // Subtract 2 to account for terminating null characters in SEP and ERROR_STR. + std::size_t error_code_size = sizeof(SEP) + sizeof(ERROR_STR) - 2; + auto abs_value = static_cast>(error_code); + if (internal::is_negative(error_code)) { + abs_value = 0 - abs_value; + ++error_code_size; + } + error_code_size += internal::to_unsigned(internal::count_digits(abs_value)); + internal::writer w(out); + if (message.size() <= inline_buffer_size - error_code_size) { + w.write(message); + w.write(SEP); + } + w.write(ERROR_STR); + w.write(error_code); + assert(out.size() <= inline_buffer_size); +} + +FMT_FUNC void report_error(format_func func, int error_code, + string_view message) FMT_NOEXCEPT { + memory_buffer full_message; + func(full_message, error_code, message); + // Don't use fwrite_fully because the latter may throw. + (void)std::fwrite(full_message.data(), full_message.size(), 1, stderr); + std::fputc('\n', stderr); +} + +// A wrapper around fwrite that throws on error. +FMT_FUNC void fwrite_fully(const void* ptr, size_t size, size_t count, + FILE* stream) { + size_t written = std::fwrite(ptr, size, count, stream); + if (written < count) FMT_THROW(system_error(errno, "cannot write to file")); +} +} // namespace internal + +#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +namespace internal { + +template +locale_ref::locale_ref(const Locale& loc) : locale_(&loc) { + static_assert(std::is_same::value, ""); +} + +template Locale locale_ref::get() const { + static_assert(std::is_same::value, ""); + return locale_ ? *static_cast(locale_) : std::locale(); +} + +template FMT_FUNC std::string grouping_impl(locale_ref loc) { + return std::use_facet>(loc.get()).grouping(); +} +template FMT_FUNC Char thousands_sep_impl(locale_ref loc) { + return std::use_facet>(loc.get()) + .thousands_sep(); +} +template FMT_FUNC Char decimal_point_impl(locale_ref loc) { + return std::use_facet>(loc.get()) + .decimal_point(); +} +} // namespace internal +#else +template +FMT_FUNC std::string internal::grouping_impl(locale_ref) { + return "\03"; +} +template +FMT_FUNC Char internal::thousands_sep_impl(locale_ref) { + return FMT_STATIC_THOUSANDS_SEPARATOR; +} +template +FMT_FUNC Char internal::decimal_point_impl(locale_ref) { + return '.'; +} +#endif + +FMT_API FMT_FUNC format_error::~format_error() FMT_NOEXCEPT = default; +FMT_API FMT_FUNC system_error::~system_error() FMT_NOEXCEPT = default; + +FMT_FUNC void system_error::init(int err_code, string_view format_str, + format_args args) { + error_code_ = err_code; + memory_buffer buffer; + format_system_error(buffer, err_code, vformat(format_str, args)); + std::runtime_error& base = *this; + base = std::runtime_error(to_string(buffer)); +} + +namespace internal { + +template <> FMT_FUNC int count_digits<4>(internal::fallback_uintptr n) { + // fallback_uintptr is always stored in little endian. + int i = static_cast(sizeof(void*)) - 1; + while (i > 0 && n.value[i] == 0) --i; + auto char_digits = std::numeric_limits::digits / 4; + return i >= 0 ? i * char_digits + count_digits<4, unsigned>(n.value[i]) : 1; +} + +template +const char basic_data::digits[] = + "0001020304050607080910111213141516171819" + "2021222324252627282930313233343536373839" + "4041424344454647484950515253545556575859" + "6061626364656667686970717273747576777879" + "8081828384858687888990919293949596979899"; + +template +const char basic_data::hex_digits[] = "0123456789abcdef"; + +#define FMT_POWERS_OF_10(factor) \ + factor * 10, (factor)*100, (factor)*1000, (factor)*10000, (factor)*100000, \ + (factor)*1000000, (factor)*10000000, (factor)*100000000, \ + (factor)*1000000000 + +template +const uint64_t basic_data::powers_of_10_64[] = { + 1, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), + 10000000000000000000ULL}; + +template +const uint32_t basic_data::zero_or_powers_of_10_32[] = {0, + FMT_POWERS_OF_10(1)}; + +template +const uint64_t basic_data::zero_or_powers_of_10_64[] = { + 0, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), + 10000000000000000000ULL}; + +// Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340. +// These are generated by support/compute-powers.py. +template +const uint64_t basic_data::pow10_significands[] = { + 0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76, + 0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df, + 0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c, + 0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5, + 0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57, + 0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7, + 0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e, + 0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996, + 0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126, + 0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053, + 0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f, + 0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b, + 0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06, + 0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb, + 0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000, + 0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984, + 0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068, + 0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8, + 0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758, + 0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85, + 0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d, + 0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25, + 0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2, + 0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a, + 0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410, + 0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129, + 0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85, + 0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841, + 0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b, +}; + +// Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding +// to significands above. +template +const int16_t basic_data::pow10_exponents[] = { + -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954, + -927, -901, -874, -847, -821, -794, -768, -741, -715, -688, -661, + -635, -608, -582, -555, -529, -502, -475, -449, -422, -396, -369, + -343, -316, -289, -263, -236, -210, -183, -157, -130, -103, -77, + -50, -24, 3, 30, 56, 83, 109, 136, 162, 189, 216, + 242, 269, 295, 322, 348, 375, 402, 428, 455, 481, 508, + 534, 561, 588, 614, 641, 667, 694, 720, 747, 774, 800, + 827, 853, 880, 907, 933, 960, 986, 1013, 1039, 1066}; + +template +const char basic_data::foreground_color[] = "\x1b[38;2;"; +template +const char basic_data::background_color[] = "\x1b[48;2;"; +template const char basic_data::reset_color[] = "\x1b[0m"; +template const wchar_t basic_data::wreset_color[] = L"\x1b[0m"; +template const char basic_data::signs[] = {0, '-', '+', ' '}; + +template struct bits { + static FMT_CONSTEXPR_DECL const int value = + static_cast(sizeof(T) * std::numeric_limits::digits); +}; + +class fp; +template fp normalize(fp value); + +// Lower (upper) boundary is a value half way between a floating-point value +// and its predecessor (successor). Boundaries have the same exponent as the +// value so only significands are stored. +struct boundaries { + uint64_t lower; + uint64_t upper; +}; + +// A handmade floating-point number f * pow(2, e). +class fp { + private: + using significand_type = uint64_t; + + public: + significand_type f; + int e; + + // All sizes are in bits. + // Subtract 1 to account for an implicit most significant bit in the + // normalized form. + static FMT_CONSTEXPR_DECL const int double_significand_size = + std::numeric_limits::digits - 1; + static FMT_CONSTEXPR_DECL const uint64_t implicit_bit = + 1ULL << double_significand_size; + static FMT_CONSTEXPR_DECL const int significand_size = + bits::value; + + fp() : f(0), e(0) {} + fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {} + + // Constructs fp from an IEEE754 double. It is a template to prevent compile + // errors on platforms where double is not IEEE754. + template explicit fp(Double d) { assign(d); } + + // Assigns d to this and return true iff predecessor is closer than successor. + template + bool assign(Double d) { + // Assume double is in the format [sign][exponent][significand]. + using limits = std::numeric_limits; + const int exponent_size = + bits::value - double_significand_size - 1; // -1 for sign + const uint64_t significand_mask = implicit_bit - 1; + const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask; + const int exponent_bias = (1 << exponent_size) - limits::max_exponent - 1; + auto u = bit_cast(d); + f = u & significand_mask; + int biased_e = + static_cast((u & exponent_mask) >> double_significand_size); + // Predecessor is closer if d is a normalized power of 2 (f == 0) other than + // the smallest normalized number (biased_e > 1). + bool is_predecessor_closer = f == 0 && biased_e > 1; + if (biased_e != 0) + f += implicit_bit; + else + biased_e = 1; // Subnormals use biased exponent 1 (min exponent). + e = biased_e - exponent_bias - double_significand_size; + return is_predecessor_closer; + } + + template + bool assign(Double) { + *this = fp(); + return false; + } + + // Assigns d to this together with computing lower and upper boundaries, + // where a boundary is a value half way between the number and its predecessor + // (lower) or successor (upper). The upper boundary is normalized and lower + // has the same exponent but may be not normalized. + template boundaries assign_with_boundaries(Double d) { + bool is_lower_closer = assign(d); + fp lower = + is_lower_closer ? fp((f << 2) - 1, e - 2) : fp((f << 1) - 1, e - 1); + // 1 in normalize accounts for the exponent shift above. + fp upper = normalize<1>(fp((f << 1) + 1, e - 1)); + lower.f <<= lower.e - upper.e; + return boundaries{lower.f, upper.f}; + } + + template boundaries assign_float_with_boundaries(Double d) { + assign(d); + constexpr int min_normal_e = std::numeric_limits::min_exponent - + std::numeric_limits::digits; + significand_type half_ulp = 1 << (std::numeric_limits::digits - + std::numeric_limits::digits - 1); + if (min_normal_e > e) half_ulp <<= min_normal_e - e; + fp upper = normalize<0>(fp(f + half_ulp, e)); + fp lower = fp( + f - (half_ulp >> ((f == implicit_bit && e > min_normal_e) ? 1 : 0)), e); + lower.f <<= lower.e - upper.e; + return boundaries{lower.f, upper.f}; + } +}; + +// Normalizes the value converted from double and multiplied by (1 << SHIFT). +template fp normalize(fp value) { + // Handle subnormals. + const auto shifted_implicit_bit = fp::implicit_bit << SHIFT; + while ((value.f & shifted_implicit_bit) == 0) { + value.f <<= 1; + --value.e; + } + // Subtract 1 to account for hidden bit. + const auto offset = + fp::significand_size - fp::double_significand_size - SHIFT - 1; + value.f <<= offset; + value.e -= offset; + return value; +} + +inline bool operator==(fp x, fp y) { return x.f == y.f && x.e == y.e; } + +// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking. +inline uint64_t multiply(uint64_t lhs, uint64_t rhs) { +#if FMT_USE_INT128 + auto product = static_cast<__uint128_t>(lhs) * rhs; + auto f = static_cast(product >> 64); + return (static_cast(product) & (1ULL << 63)) != 0 ? f + 1 : f; +#else + // Multiply 32-bit parts of significands. + uint64_t mask = (1ULL << 32) - 1; + uint64_t a = lhs >> 32, b = lhs & mask; + uint64_t c = rhs >> 32, d = rhs & mask; + uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d; + // Compute mid 64-bit of result and round. + uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31); + return ac + (ad >> 32) + (bc >> 32) + (mid >> 32); +#endif +} + +inline fp operator*(fp x, fp y) { return {multiply(x.f, y.f), x.e + y.e + 64}; } + +// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its +// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`. +inline fp get_cached_power(int min_exponent, int& pow10_exponent) { + const int64_t one_over_log2_10 = 0x4d104d42; // round(pow(2, 32) / log2(10)) + int index = static_cast( + ((min_exponent + fp::significand_size - 1) * one_over_log2_10 + + ((int64_t(1) << 32) - 1)) // ceil + >> 32 // arithmetic shift + ); + // Decimal exponent of the first (smallest) cached power of 10. + const int first_dec_exp = -348; + // Difference between 2 consecutive decimal exponents in cached powers of 10. + const int dec_exp_step = 8; + index = (index - first_dec_exp - 1) / dec_exp_step + 1; + pow10_exponent = first_dec_exp + index * dec_exp_step; + return {data::pow10_significands[index], data::pow10_exponents[index]}; +} + +// A simple accumulator to hold the sums of terms in bigint::square if uint128_t +// is not available. +struct accumulator { + uint64_t lower; + uint64_t upper; + + accumulator() : lower(0), upper(0) {} + explicit operator uint32_t() const { return static_cast(lower); } + + void operator+=(uint64_t n) { + lower += n; + if (lower < n) ++upper; + } + void operator>>=(int shift) { + assert(shift == 32); + (void)shift; + lower = (upper << 32) | (lower >> 32); + upper >>= 32; + } +}; + +class bigint { + private: + // A bigint is stored as an array of bigits (big digits), with bigit at index + // 0 being the least significant one. + using bigit = uint32_t; + using double_bigit = uint64_t; + enum { bigits_capacity = 32 }; + basic_memory_buffer bigits_; + int exp_; + + bigit operator[](int index) const { return bigits_[to_unsigned(index)]; } + bigit& operator[](int index) { return bigits_[to_unsigned(index)]; } + + static FMT_CONSTEXPR_DECL const int bigit_bits = bits::value; + + friend struct formatter; + + void subtract_bigits(int index, bigit other, bigit& borrow) { + auto result = static_cast((*this)[index]) - other - borrow; + (*this)[index] = static_cast(result); + borrow = static_cast(result >> (bigit_bits * 2 - 1)); + } + + void remove_leading_zeros() { + int num_bigits = static_cast(bigits_.size()) - 1; + while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits; + bigits_.resize(to_unsigned(num_bigits + 1)); + } + + // Computes *this -= other assuming aligned bigints and *this >= other. + void subtract_aligned(const bigint& other) { + FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints"); + FMT_ASSERT(compare(*this, other) >= 0, ""); + bigit borrow = 0; + int i = other.exp_ - exp_; + for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j) { + subtract_bigits(i, other.bigits_[j], borrow); + } + while (borrow > 0) subtract_bigits(i, 0, borrow); + remove_leading_zeros(); + } + + void multiply(uint32_t value) { + const double_bigit wide_value = value; + bigit carry = 0; + for (size_t i = 0, n = bigits_.size(); i < n; ++i) { + double_bigit result = bigits_[i] * wide_value + carry; + bigits_[i] = static_cast(result); + carry = static_cast(result >> bigit_bits); + } + if (carry != 0) bigits_.push_back(carry); + } + + void multiply(uint64_t value) { + const bigit mask = ~bigit(0); + const double_bigit lower = value & mask; + const double_bigit upper = value >> bigit_bits; + double_bigit carry = 0; + for (size_t i = 0, n = bigits_.size(); i < n; ++i) { + double_bigit result = bigits_[i] * lower + (carry & mask); + carry = + bigits_[i] * upper + (result >> bigit_bits) + (carry >> bigit_bits); + bigits_[i] = static_cast(result); + } + while (carry != 0) { + bigits_.push_back(carry & mask); + carry >>= bigit_bits; + } + } + + public: + bigint() : exp_(0) {} + explicit bigint(uint64_t n) { assign(n); } + ~bigint() { assert(bigits_.capacity() <= bigits_capacity); } + + bigint(const bigint&) = delete; + void operator=(const bigint&) = delete; + + void assign(const bigint& other) { + bigits_.resize(other.bigits_.size()); + auto data = other.bigits_.data(); + std::copy(data, data + other.bigits_.size(), bigits_.data()); + exp_ = other.exp_; + } + + void assign(uint64_t n) { + size_t num_bigits = 0; + do { + bigits_[num_bigits++] = n & ~bigit(0); + n >>= bigit_bits; + } while (n != 0); + bigits_.resize(num_bigits); + exp_ = 0; + } + + int num_bigits() const { return static_cast(bigits_.size()) + exp_; } + + bigint& operator<<=(int shift) { + assert(shift >= 0); + exp_ += shift / bigit_bits; + shift %= bigit_bits; + if (shift == 0) return *this; + bigit carry = 0; + for (size_t i = 0, n = bigits_.size(); i < n; ++i) { + bigit c = bigits_[i] >> (bigit_bits - shift); + bigits_[i] = (bigits_[i] << shift) + carry; + carry = c; + } + if (carry != 0) bigits_.push_back(carry); + return *this; + } + + template bigint& operator*=(Int value) { + FMT_ASSERT(value > 0, ""); + multiply(uint32_or_64_or_128_t(value)); + return *this; + } + + friend int compare(const bigint& lhs, const bigint& rhs) { + int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits(); + if (num_lhs_bigits != num_rhs_bigits) + return num_lhs_bigits > num_rhs_bigits ? 1 : -1; + int i = static_cast(lhs.bigits_.size()) - 1; + int j = static_cast(rhs.bigits_.size()) - 1; + int end = i - j; + if (end < 0) end = 0; + for (; i >= end; --i, --j) { + bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j]; + if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1; + } + if (i != j) return i > j ? 1 : -1; + return 0; + } + + // Returns compare(lhs1 + lhs2, rhs). + friend int add_compare(const bigint& lhs1, const bigint& lhs2, + const bigint& rhs) { + int max_lhs_bigits = (std::max)(lhs1.num_bigits(), lhs2.num_bigits()); + int num_rhs_bigits = rhs.num_bigits(); + if (max_lhs_bigits + 1 < num_rhs_bigits) return -1; + if (max_lhs_bigits > num_rhs_bigits) return 1; + auto get_bigit = [](const bigint& n, int i) -> bigit { + return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0; + }; + double_bigit borrow = 0; + int min_exp = (std::min)((std::min)(lhs1.exp_, lhs2.exp_), rhs.exp_); + for (int i = num_rhs_bigits - 1; i >= min_exp; --i) { + double_bigit sum = + static_cast(get_bigit(lhs1, i)) + get_bigit(lhs2, i); + bigit rhs_bigit = get_bigit(rhs, i); + if (sum > rhs_bigit + borrow) return 1; + borrow = rhs_bigit + borrow - sum; + if (borrow > 1) return -1; + borrow <<= bigit_bits; + } + return borrow != 0 ? -1 : 0; + } + + // Assigns pow(10, exp) to this bigint. + void assign_pow10(int exp) { + assert(exp >= 0); + if (exp == 0) return assign(1); + // Find the top bit. + int bitmask = 1; + while (exp >= bitmask) bitmask <<= 1; + bitmask >>= 1; + // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by + // repeated squaring and multiplication. + assign(5); + bitmask >>= 1; + while (bitmask != 0) { + square(); + if ((exp & bitmask) != 0) *this *= 5; + bitmask >>= 1; + } + *this <<= exp; // Multiply by pow(2, exp) by shifting. + } + + void square() { + basic_memory_buffer n(std::move(bigits_)); + int num_bigits = static_cast(bigits_.size()); + int num_result_bigits = 2 * num_bigits; + bigits_.resize(to_unsigned(num_result_bigits)); + using accumulator_t = conditional_t; + auto sum = accumulator_t(); + for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) { + // Compute bigit at position bigit_index of the result by adding + // cross-product terms n[i] * n[j] such that i + j == bigit_index. + for (int i = 0, j = bigit_index; j >= 0; ++i, --j) { + // Most terms are multiplied twice which can be optimized in the future. + sum += static_cast(n[i]) * n[j]; + } + (*this)[bigit_index] = static_cast(sum); + sum >>= bits::value; // Compute the carry. + } + // Do the same for the top half. + for (int bigit_index = num_bigits; bigit_index < num_result_bigits; + ++bigit_index) { + for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;) + sum += static_cast(n[i++]) * n[j--]; + (*this)[bigit_index] = static_cast(sum); + sum >>= bits::value; + } + --num_result_bigits; + remove_leading_zeros(); + exp_ *= 2; + } + + // Divides this bignum by divisor, assigning the remainder to this and + // returning the quotient. + int divmod_assign(const bigint& divisor) { + FMT_ASSERT(this != &divisor, ""); + if (compare(*this, divisor) < 0) return 0; + int num_bigits = static_cast(bigits_.size()); + FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, ""); + int exp_difference = exp_ - divisor.exp_; + if (exp_difference > 0) { + // Align bigints by adding trailing zeros to simplify subtraction. + bigits_.resize(to_unsigned(num_bigits + exp_difference)); + for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j) + bigits_[j] = bigits_[i]; + std::uninitialized_fill_n(bigits_.data(), exp_difference, 0); + exp_ -= exp_difference; + } + int quotient = 0; + do { + subtract_aligned(divisor); + ++quotient; + } while (compare(*this, divisor) >= 0); + return quotient; + } +}; + +enum class round_direction { unknown, up, down }; + +// Given the divisor (normally a power of 10), the remainder = v % divisor for +// some number v and the error, returns whether v should be rounded up, down, or +// whether the rounding direction can't be determined due to error. +// error should be less than divisor / 2. +inline round_direction get_round_direction(uint64_t divisor, uint64_t remainder, + uint64_t error) { + FMT_ASSERT(remainder < divisor, ""); // divisor - remainder won't overflow. + FMT_ASSERT(error < divisor, ""); // divisor - error won't overflow. + FMT_ASSERT(error < divisor - error, ""); // error * 2 won't overflow. + // Round down if (remainder + error) * 2 <= divisor. + if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2) + return round_direction::down; + // Round up if (remainder - error) * 2 >= divisor. + if (remainder >= error && + remainder - error >= divisor - (remainder - error)) { + return round_direction::up; + } + return round_direction::unknown; +} + +namespace digits { +enum result { + more, // Generate more digits. + done, // Done generating digits. + error // Digit generation cancelled due to an error. +}; +} + +// A version of count_digits optimized for grisu_gen_digits. +inline int grisu_count_digits(uint32_t n) { + if (n < 10) return 1; + if (n < 100) return 2; + if (n < 1000) return 3; + if (n < 10000) return 4; + if (n < 100000) return 5; + if (n < 1000000) return 6; + if (n < 10000000) return 7; + if (n < 100000000) return 8; + if (n < 1000000000) return 9; + return 10; +} + +// Generates output using the Grisu digit-gen algorithm. +// error: the size of the region (lower, upper) outside of which numbers +// definitely do not round to value (Delta in Grisu3). +template +FMT_ALWAYS_INLINE digits::result grisu_gen_digits(fp value, uint64_t error, + int& exp, Handler& handler) { + const fp one(1ULL << -value.e, value.e); + // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be + // zero because it contains a product of two 64-bit numbers with MSB set (due + // to normalization) - 1, shifted right by at most 60 bits. + auto integral = static_cast(value.f >> -one.e); + FMT_ASSERT(integral != 0, ""); + FMT_ASSERT(integral == value.f >> -one.e, ""); + // The fractional part of scaled value (p2 in Grisu) c = value % one. + uint64_t fractional = value.f & (one.f - 1); + exp = grisu_count_digits(integral); // kappa in Grisu. + // Divide by 10 to prevent overflow. + auto result = handler.on_start(data::powers_of_10_64[exp - 1] << -one.e, + value.f / 10, error * 10, exp); + if (result != digits::more) return result; + // Generate digits for the integral part. This can produce up to 10 digits. + do { + uint32_t digit = 0; + auto divmod_integral = [&](uint32_t divisor) { + digit = integral / divisor; + integral %= divisor; + }; + // This optimization by Milo Yip reduces the number of integer divisions by + // one per iteration. + switch (exp) { + case 10: + divmod_integral(1000000000); + break; + case 9: + divmod_integral(100000000); + break; + case 8: + divmod_integral(10000000); + break; + case 7: + divmod_integral(1000000); + break; + case 6: + divmod_integral(100000); + break; + case 5: + divmod_integral(10000); + break; + case 4: + divmod_integral(1000); + break; + case 3: + divmod_integral(100); + break; + case 2: + divmod_integral(10); + break; + case 1: + digit = integral; + integral = 0; + break; + default: + FMT_ASSERT(false, "invalid number of digits"); + } + --exp; + uint64_t remainder = + (static_cast(integral) << -one.e) + fractional; + result = handler.on_digit(static_cast('0' + digit), + data::powers_of_10_64[exp] << -one.e, remainder, + error, exp, true); + if (result != digits::more) return result; + } while (exp > 0); + // Generate digits for the fractional part. + for (;;) { + fractional *= 10; + error *= 10; + char digit = + static_cast('0' + static_cast(fractional >> -one.e)); + fractional &= one.f - 1; + --exp; + result = handler.on_digit(digit, one.f, fractional, error, exp, false); + if (result != digits::more) return result; + } +} + +// The fixed precision digit handler. +struct fixed_handler { + char* buf; + int size; + int precision; + int exp10; + bool fixed; + + digits::result on_start(uint64_t divisor, uint64_t remainder, uint64_t error, + int& exp) { + // Non-fixed formats require at least one digit and no precision adjustment. + if (!fixed) return digits::more; + // Adjust fixed precision by exponent because it is relative to decimal + // point. + precision += exp + exp10; + // Check if precision is satisfied just by leading zeros, e.g. + // format("{:.2f}", 0.001) gives "0.00" without generating any digits. + if (precision > 0) return digits::more; + if (precision < 0) return digits::done; + auto dir = get_round_direction(divisor, remainder, error); + if (dir == round_direction::unknown) return digits::error; + buf[size++] = dir == round_direction::up ? '1' : '0'; + return digits::done; + } + + digits::result on_digit(char digit, uint64_t divisor, uint64_t remainder, + uint64_t error, int, bool integral) { + FMT_ASSERT(remainder < divisor, ""); + buf[size++] = digit; + if (size < precision) return digits::more; + if (!integral) { + // Check if error * 2 < divisor with overflow prevention. + // The check is not needed for the integral part because error = 1 + // and divisor > (1 << 32) there. + if (error >= divisor || error >= divisor - error) return digits::error; + } else { + FMT_ASSERT(error == 1 && divisor > 2, ""); + } + auto dir = get_round_direction(divisor, remainder, error); + if (dir != round_direction::up) + return dir == round_direction::down ? digits::done : digits::error; + ++buf[size - 1]; + for (int i = size - 1; i > 0 && buf[i] > '9'; --i) { + buf[i] = '0'; + ++buf[i - 1]; + } + if (buf[0] > '9') { + buf[0] = '1'; + buf[size++] = '0'; + } + return digits::done; + } +}; + +// The shortest representation digit handler. +struct grisu_shortest_handler { + char* buf; + int size; + // Distance between scaled value and upper bound (wp_W in Grisu3). + uint64_t diff; + + digits::result on_start(uint64_t, uint64_t, uint64_t, int&) { + return digits::more; + } + + // Decrement the generated number approaching value from above. + void round(uint64_t d, uint64_t divisor, uint64_t& remainder, + uint64_t error) { + while ( + remainder < d && error - remainder >= divisor && + (remainder + divisor < d || d - remainder >= remainder + divisor - d)) { + --buf[size - 1]; + remainder += divisor; + } + } + + // Implements Grisu's round_weed. + digits::result on_digit(char digit, uint64_t divisor, uint64_t remainder, + uint64_t error, int exp, bool integral) { + buf[size++] = digit; + if (remainder >= error) return digits::more; + uint64_t unit = integral ? 1 : data::powers_of_10_64[-exp]; + uint64_t up = (diff - 1) * unit; // wp_Wup + round(up, divisor, remainder, error); + uint64_t down = (diff + 1) * unit; // wp_Wdown + if (remainder < down && error - remainder >= divisor && + (remainder + divisor < down || + down - remainder > remainder + divisor - down)) { + return digits::error; + } + return 2 * unit <= remainder && remainder <= error - 4 * unit + ? digits::done + : digits::error; + } +}; + +// Formats value using a variation of the Fixed-Precision Positive +// Floating-Point Printout ((FPP)^2) algorithm by Steele & White: +// https://fmt.dev/p372-steele.pdf. +template +void fallback_format(Double d, buffer& buf, int& exp10) { + bigint numerator; // 2 * R in (FPP)^2. + bigint denominator; // 2 * S in (FPP)^2. + // lower and upper are differences between value and corresponding boundaries. + bigint lower; // (M^- in (FPP)^2). + bigint upper_store; // upper's value if different from lower. + bigint* upper = nullptr; // (M^+ in (FPP)^2). + fp value; + // Shift numerator and denominator by an extra bit or two (if lower boundary + // is closer) to make lower and upper integers. This eliminates multiplication + // by 2 during later computations. + // TODO: handle float + int shift = value.assign(d) ? 2 : 1; + uint64_t significand = value.f << shift; + if (value.e >= 0) { + numerator.assign(significand); + numerator <<= value.e; + lower.assign(1); + lower <<= value.e; + if (shift != 1) { + upper_store.assign(1); + upper_store <<= value.e + 1; + upper = &upper_store; + } + denominator.assign_pow10(exp10); + denominator <<= 1; + } else if (exp10 < 0) { + numerator.assign_pow10(-exp10); + lower.assign(numerator); + if (shift != 1) { + upper_store.assign(numerator); + upper_store <<= 1; + upper = &upper_store; + } + numerator *= significand; + denominator.assign(1); + denominator <<= shift - value.e; + } else { + numerator.assign(significand); + denominator.assign_pow10(exp10); + denominator <<= shift - value.e; + lower.assign(1); + if (shift != 1) { + upper_store.assign(1ULL << 1); + upper = &upper_store; + } + } + if (!upper) upper = &lower; + // Invariant: value == (numerator / denominator) * pow(10, exp10). + bool even = (value.f & 1) == 0; + int num_digits = 0; + char* data = buf.data(); + for (;;) { + int digit = numerator.divmod_assign(denominator); + bool low = compare(numerator, lower) - even < 0; // numerator <[=] lower. + // numerator + upper >[=] pow10: + bool high = add_compare(numerator, *upper, denominator) + even > 0; + data[num_digits++] = static_cast('0' + digit); + if (low || high) { + if (!low) { + ++data[num_digits - 1]; + } else if (high) { + int result = add_compare(numerator, numerator, denominator); + // Round half to even. + if (result > 0 || (result == 0 && (digit % 2) != 0)) + ++data[num_digits - 1]; + } + buf.resize(to_unsigned(num_digits)); + exp10 -= num_digits - 1; + return; + } + numerator *= 10; + lower *= 10; + if (upper != &lower) *upper *= 10; + } +} + +// Formats value using the Grisu algorithm +// (https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf) +// if T is a IEEE754 binary32 or binary64 and snprintf otherwise. +template +int format_float(T value, int precision, float_specs specs, buffer& buf) { + static_assert(!std::is_same::value, ""); + FMT_ASSERT(value >= 0, "value is negative"); + + const bool fixed = specs.format == float_format::fixed; + if (value <= 0) { // <= instead of == to silence a warning. + if (precision <= 0 || !fixed) { + buf.push_back('0'); + return 0; + } + buf.resize(to_unsigned(precision)); + std::uninitialized_fill_n(buf.data(), precision, '0'); + return -precision; + } + + if (!specs.use_grisu) return snprintf_float(value, precision, specs, buf); + + int exp = 0; + const int min_exp = -60; // alpha in Grisu. + int cached_exp10 = 0; // K in Grisu. + if (precision < 0) { + fp fp_value; + auto boundaries = specs.binary32 + ? fp_value.assign_float_with_boundaries(value) + : fp_value.assign_with_boundaries(value); + fp_value = normalize(fp_value); + // Find a cached power of 10 such that multiplying value by it will bring + // the exponent in the range [min_exp, -32]. + const fp cached_pow = get_cached_power( + min_exp - (fp_value.e + fp::significand_size), cached_exp10); + // Multiply value and boundaries by the cached power of 10. + fp_value = fp_value * cached_pow; + boundaries.lower = multiply(boundaries.lower, cached_pow.f); + boundaries.upper = multiply(boundaries.upper, cached_pow.f); + assert(min_exp <= fp_value.e && fp_value.e <= -32); + --boundaries.lower; // \tilde{M}^- - 1 ulp -> M^-_{\downarrow}. + ++boundaries.upper; // \tilde{M}^+ + 1 ulp -> M^+_{\uparrow}. + // Numbers outside of (lower, upper) definitely do not round to value. + grisu_shortest_handler handler{buf.data(), 0, + boundaries.upper - fp_value.f}; + auto result = + grisu_gen_digits(fp(boundaries.upper, fp_value.e), + boundaries.upper - boundaries.lower, exp, handler); + if (result == digits::error) { + exp += handler.size - cached_exp10 - 1; + fallback_format(value, buf, exp); + return exp; + } + buf.resize(to_unsigned(handler.size)); + } else { + if (precision > 17) return snprintf_float(value, precision, specs, buf); + fp normalized = normalize(fp(value)); + const auto cached_pow = get_cached_power( + min_exp - (normalized.e + fp::significand_size), cached_exp10); + normalized = normalized * cached_pow; + fixed_handler handler{buf.data(), 0, precision, -cached_exp10, fixed}; + if (grisu_gen_digits(normalized, 1, exp, handler) == digits::error) + return snprintf_float(value, precision, specs, buf); + int num_digits = handler.size; + if (!fixed) { + // Remove trailing zeros. + while (num_digits > 0 && buf[num_digits - 1] == '0') { + --num_digits; + ++exp; + } + } + buf.resize(to_unsigned(num_digits)); + } + return exp - cached_exp10; +} + +template +int snprintf_float(T value, int precision, float_specs specs, + buffer& buf) { + // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail. + FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer"); + static_assert(!std::is_same::value, ""); + + // Subtract 1 to account for the difference in precision since we use %e for + // both general and exponent format. + if (specs.format == float_format::general || + specs.format == float_format::exp) + precision = (precision >= 0 ? precision : 6) - 1; + + // Build the format string. + enum { max_format_size = 7 }; // Ths longest format is "%#.*Le". + char format[max_format_size]; + char* format_ptr = format; + *format_ptr++ = '%'; + if (specs.showpoint && specs.format == float_format::hex) *format_ptr++ = '#'; + if (precision >= 0) { + *format_ptr++ = '.'; + *format_ptr++ = '*'; + } + if (std::is_same()) *format_ptr++ = 'L'; + *format_ptr++ = specs.format != float_format::hex + ? (specs.format == float_format::fixed ? 'f' : 'e') + : (specs.upper ? 'A' : 'a'); + *format_ptr = '\0'; + + // Format using snprintf. + auto offset = buf.size(); + for (;;) { + auto begin = buf.data() + offset; + auto capacity = buf.capacity() - offset; +#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION + if (precision > 100000) + throw std::runtime_error( + "fuzz mode - avoid large allocation inside snprintf"); +#endif + // Suppress the warning about a nonliteral format string. + // Cannot use auto becase of a bug in MinGW (#1532). + int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF; + int result = precision >= 0 + ? snprintf_ptr(begin, capacity, format, precision, value) + : snprintf_ptr(begin, capacity, format, value); + if (result < 0) { + buf.reserve(buf.capacity() + 1); // The buffer will grow exponentially. + continue; + } + auto size = to_unsigned(result); + // Size equal to capacity means that the last character was truncated. + if (size >= capacity) { + buf.reserve(size + offset + 1); // Add 1 for the terminating '\0'. + continue; + } + auto is_digit = [](char c) { return c >= '0' && c <= '9'; }; + if (specs.format == float_format::fixed) { + if (precision == 0) { + buf.resize(size); + return 0; + } + // Find and remove the decimal point. + auto end = begin + size, p = end; + do { + --p; + } while (is_digit(*p)); + int fraction_size = static_cast(end - p - 1); + std::memmove(p, p + 1, to_unsigned(fraction_size)); + buf.resize(size - 1); + return -fraction_size; + } + if (specs.format == float_format::hex) { + buf.resize(size + offset); + return 0; + } + // Find and parse the exponent. + auto end = begin + size, exp_pos = end; + do { + --exp_pos; + } while (*exp_pos != 'e'); + char sign = exp_pos[1]; + assert(sign == '+' || sign == '-'); + int exp = 0; + auto p = exp_pos + 2; // Skip 'e' and sign. + do { + assert(is_digit(*p)); + exp = exp * 10 + (*p++ - '0'); + } while (p != end); + if (sign == '-') exp = -exp; + int fraction_size = 0; + if (exp_pos != begin + 1) { + // Remove trailing zeros. + auto fraction_end = exp_pos - 1; + while (*fraction_end == '0') --fraction_end; + // Move the fractional part left to get rid of the decimal point. + fraction_size = static_cast(fraction_end - begin - 1); + std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size)); + } + buf.resize(to_unsigned(fraction_size) + offset + 1); + return exp - fraction_size; + } +} + +// A public domain branchless UTF-8 decoder by Christopher Wellons: +// https://github.com/skeeto/branchless-utf8 +/* Decode the next character, c, from buf, reporting errors in e. + * + * Since this is a branchless decoder, four bytes will be read from the + * buffer regardless of the actual length of the next character. This + * means the buffer _must_ have at least three bytes of zero padding + * following the end of the data stream. + * + * Errors are reported in e, which will be non-zero if the parsed + * character was somehow invalid: invalid byte sequence, non-canonical + * encoding, or a surrogate half. + * + * The function returns a pointer to the next character. When an error + * occurs, this pointer will be a guess that depends on the particular + * error, but it will always advance at least one byte. + */ +FMT_FUNC const char* utf8_decode(const char* buf, uint32_t* c, int* e) { + static const char lengths[] = {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, + 0, 0, 2, 2, 2, 2, 3, 3, 4, 0}; + static const int masks[] = {0x00, 0x7f, 0x1f, 0x0f, 0x07}; + static const uint32_t mins[] = {4194304, 0, 128, 2048, 65536}; + static const int shiftc[] = {0, 18, 12, 6, 0}; + static const int shifte[] = {0, 6, 4, 2, 0}; + + auto s = reinterpret_cast(buf); + int len = lengths[s[0] >> 3]; + + // Compute the pointer to the next character early so that the next + // iteration can start working on the next character. Neither Clang + // nor GCC figure out this reordering on their own. + const char* next = buf + len + !len; + + // Assume a four-byte character and load four bytes. Unused bits are + // shifted out. + *c = uint32_t(s[0] & masks[len]) << 18; + *c |= uint32_t(s[1] & 0x3f) << 12; + *c |= uint32_t(s[2] & 0x3f) << 6; + *c |= uint32_t(s[3] & 0x3f) << 0; + *c >>= shiftc[len]; + + // Accumulate the various error conditions. + *e = (*c < mins[len]) << 6; // non-canonical encoding + *e |= ((*c >> 11) == 0x1b) << 7; // surrogate half? + *e |= (*c > 0x10FFFF) << 8; // out of range? + *e |= (s[1] & 0xc0) >> 2; + *e |= (s[2] & 0xc0) >> 4; + *e |= (s[3]) >> 6; + *e ^= 0x2a; // top two bits of each tail byte correct? + *e >>= shifte[len]; + + return next; +} +} // namespace internal + +template <> struct formatter { + format_parse_context::iterator parse(format_parse_context& ctx) { + return ctx.begin(); + } + + format_context::iterator format(const internal::bigint& n, + format_context& ctx) { + auto out = ctx.out(); + bool first = true; + for (auto i = n.bigits_.size(); i > 0; --i) { + auto value = n.bigits_[i - 1u]; + if (first) { + out = format_to(out, "{:x}", value); + first = false; + continue; + } + out = format_to(out, "{:08x}", value); + } + if (n.exp_ > 0) + out = format_to(out, "p{}", n.exp_ * internal::bigint::bigit_bits); + return out; + } +}; + +FMT_FUNC internal::utf8_to_utf16::utf8_to_utf16(string_view s) { + auto transcode = [this](const char* p) { + auto cp = uint32_t(); + auto error = 0; + p = utf8_decode(p, &cp, &error); + if (error != 0) FMT_THROW(std::runtime_error("invalid utf8")); + if (cp <= 0xFFFF) { + buffer_.push_back(static_cast(cp)); + } else { + cp -= 0x10000; + buffer_.push_back(static_cast(0xD800 + (cp >> 10))); + buffer_.push_back(static_cast(0xDC00 + (cp & 0x3FF))); + } + return p; + }; + auto p = s.data(); + const size_t block_size = 4; // utf8_decode always reads blocks of 4 chars. + if (s.size() >= block_size) { + for (auto end = p + s.size() - block_size + 1; p < end;) p = transcode(p); + } + if (auto num_chars_left = s.data() + s.size() - p) { + char buf[2 * block_size - 1] = {}; + memcpy(buf, p, to_unsigned(num_chars_left)); + p = buf; + do { + p = transcode(p); + } while (p - buf < num_chars_left); + } + buffer_.push_back(0); +} + +FMT_FUNC void format_system_error(internal::buffer& out, int error_code, + string_view message) FMT_NOEXCEPT { + FMT_TRY { + memory_buffer buf; + buf.resize(inline_buffer_size); + for (;;) { + char* system_message = &buf[0]; + int result = + internal::safe_strerror(error_code, system_message, buf.size()); + if (result == 0) { + internal::writer w(out); + w.write(message); + w.write(": "); + w.write(system_message); + return; + } + if (result != ERANGE) + break; // Can't get error message, report error code instead. + buf.resize(buf.size() * 2); + } + } + FMT_CATCH(...) {} + format_error_code(out, error_code, message); +} + +FMT_FUNC void internal::error_handler::on_error(const char* message) { + FMT_THROW(format_error(message)); +} + +FMT_FUNC void report_system_error(int error_code, + fmt::string_view message) FMT_NOEXCEPT { + report_error(format_system_error, error_code, message); +} + +FMT_FUNC void vprint(std::FILE* f, string_view format_str, format_args args) { + memory_buffer buffer; + internal::vformat_to(buffer, format_str, + basic_format_args>(args)); +#ifdef _WIN32 + auto fd = _fileno(f); + if (_isatty(fd)) { + internal::utf8_to_utf16 u16(string_view(buffer.data(), buffer.size())); + auto written = DWORD(); + if (!WriteConsoleW(reinterpret_cast(_get_osfhandle(fd)), + u16.c_str(), static_cast(u16.size()), &written, + nullptr)) { + FMT_THROW(format_error("failed to write to console")); + } + return; + } +#endif + internal::fwrite_fully(buffer.data(), 1, buffer.size(), f); +} + +#ifdef _WIN32 +// Print assuming legacy (non-Unicode) encoding. +FMT_FUNC void internal::vprint_mojibake(std::FILE* f, string_view format_str, + format_args args) { + memory_buffer buffer; + internal::vformat_to(buffer, format_str, + basic_format_args>(args)); + fwrite_fully(buffer.data(), 1, buffer.size(), f); +} +#endif + +FMT_FUNC void vprint(string_view format_str, format_args args) { + vprint(stdout, format_str, args); +} + +FMT_END_NAMESPACE + +#ifdef _MSC_VER +# pragma warning(pop) +#endif + +#endif // FMT_FORMAT_INL_H_ diff --git a/src/fmt/format.h b/src/fmt/format.h new file mode 100644 index 0000000000..4e96539fa2 --- /dev/null +++ b/src/fmt/format.h @@ -0,0 +1,3648 @@ +/* + Formatting library for C++ + + Copyright (c) 2012 - present, Victor Zverovich + + Permission is hereby granted, free of charge, to any person obtaining + a copy of this software and associated documentation files (the + "Software"), to deal in the Software without restriction, including + without limitation the rights to use, copy, modify, merge, publish, + distribute, sublicense, and/or sell copies of the Software, and to + permit persons to whom the Software is furnished to do so, subject to + the following conditions: + + The above copyright notice and this permission notice shall be + included in all copies or substantial portions of the Software. + + THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, + EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF + MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND + NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE + LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION + OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION + WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. + + --- Optional exception to the license --- + + As an exception, if, as a result of your compiling your source code, portions + of this Software are embedded into a machine-executable object form of such + source code, you may redistribute such embedded portions in such object form + without including the above copyright and permission notices. + */ + +#ifndef FMT_FORMAT_H_ +#define FMT_FORMAT_H_ + +#include +#include +#include +#include +#include +#include +#include + +#include "core.h" + +#ifdef FMT_DEPRECATED_INCLUDE_OS +# include "os.h" +#endif + +#ifdef __INTEL_COMPILER +# define FMT_ICC_VERSION __INTEL_COMPILER +#elif defined(__ICL) +# define FMT_ICC_VERSION __ICL +#else +# define FMT_ICC_VERSION 0 +#endif + +#ifdef __NVCC__ +# define FMT_CUDA_VERSION (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__) +#else +# define FMT_CUDA_VERSION 0 +#endif + +#ifdef __has_builtin +# define FMT_HAS_BUILTIN(x) __has_builtin(x) +#else +# define FMT_HAS_BUILTIN(x) 0 +#endif + +#if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_NOINLINE __attribute__((noinline)) +#else +# define FMT_NOINLINE +#endif + +#if __cplusplus == 201103L || __cplusplus == 201402L +# if defined(__clang__) +# define FMT_FALLTHROUGH [[clang::fallthrough]] +# elif FMT_GCC_VERSION >= 700 && !defined(__PGI) +# define FMT_FALLTHROUGH [[gnu::fallthrough]] +# else +# define FMT_FALLTHROUGH +# endif +#elif FMT_HAS_CPP17_ATTRIBUTE(fallthrough) || \ + (defined(_MSVC_LANG) && _MSVC_LANG >= 201703L) +# define FMT_FALLTHROUGH [[fallthrough]] +#else +# define FMT_FALLTHROUGH +#endif + +#ifndef FMT_THROW +# if FMT_EXCEPTIONS +# if FMT_MSC_VER || FMT_NVCC +FMT_BEGIN_NAMESPACE +namespace internal { +template inline void do_throw(const Exception& x) { + // Silence unreachable code warnings in MSVC and NVCC because these + // are nearly impossible to fix in a generic code. + volatile bool b = true; + if (b) throw x; +} +} // namespace internal +FMT_END_NAMESPACE +# define FMT_THROW(x) internal::do_throw(x) +# else +# define FMT_THROW(x) throw x +# endif +# else +# define FMT_THROW(x) \ + do { \ + static_cast(sizeof(x)); \ + FMT_ASSERT(false, ""); \ + } while (false) +# endif +#endif + +#if FMT_EXCEPTIONS +# define FMT_TRY try +# define FMT_CATCH(x) catch (x) +#else +# define FMT_TRY if (true) +# define FMT_CATCH(x) if (false) +#endif + +#ifndef FMT_USE_USER_DEFINED_LITERALS +// For Intel and NVIDIA compilers both they and the system gcc/msc support UDLs. +# if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \ + FMT_MSC_VER >= 1900) && \ + (!(FMT_ICC_VERSION || FMT_CUDA_VERSION) || FMT_ICC_VERSION >= 1500 || \ + FMT_CUDA_VERSION >= 700) +# define FMT_USE_USER_DEFINED_LITERALS 1 +# else +# define FMT_USE_USER_DEFINED_LITERALS 0 +# endif +#endif + +#ifndef FMT_USE_UDL_TEMPLATE +// EDG front end based compilers (icc, nvcc) and GCC < 6.4 do not propertly +// support UDL templates and GCC >= 9 warns about them. +# if FMT_USE_USER_DEFINED_LITERALS && FMT_ICC_VERSION == 0 && \ + FMT_CUDA_VERSION == 0 && \ + ((FMT_GCC_VERSION >= 604 && FMT_GCC_VERSION <= 900 && \ + __cplusplus >= 201402L) || \ + FMT_CLANG_VERSION >= 304) +# define FMT_USE_UDL_TEMPLATE 1 +# else +# define FMT_USE_UDL_TEMPLATE 0 +# endif +#endif + +#ifndef FMT_USE_FLOAT +# define FMT_USE_FLOAT 1 +#endif + +#ifndef FMT_USE_DOUBLE +# define FMT_USE_DOUBLE 1 +#endif + +#ifndef FMT_USE_LONG_DOUBLE +# define FMT_USE_LONG_DOUBLE 1 +#endif + +// __builtin_clz is broken in clang with Microsoft CodeGen: +// https://github.com/fmtlib/fmt/issues/519 +#if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_clz)) && !FMT_MSC_VER +# define FMT_BUILTIN_CLZ(n) __builtin_clz(n) +#endif +#if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_clzll)) && !FMT_MSC_VER +# define FMT_BUILTIN_CLZLL(n) __builtin_clzll(n) +#endif + +// Some compilers masquerade as both MSVC and GCC-likes or otherwise support +// __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the +// MSVC intrinsics if the clz and clzll builtins are not available. +#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(_MANAGED) +# include // _BitScanReverse, _BitScanReverse64 + +FMT_BEGIN_NAMESPACE +namespace internal { +// Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning. +# ifndef __clang__ +# pragma intrinsic(_BitScanReverse) +# endif +inline uint32_t clz(uint32_t x) { + unsigned long r = 0; + _BitScanReverse(&r, x); + + FMT_ASSERT(x != 0, ""); + // Static analysis complains about using uninitialized data + // "r", but the only way that can happen is if "x" is 0, + // which the callers guarantee to not happen. +# pragma warning(suppress : 6102) + return 31 - r; +} +# define FMT_BUILTIN_CLZ(n) internal::clz(n) + +# if defined(_WIN64) && !defined(__clang__) +# pragma intrinsic(_BitScanReverse64) +# endif + +inline uint32_t clzll(uint64_t x) { + unsigned long r = 0; +# ifdef _WIN64 + _BitScanReverse64(&r, x); +# else + // Scan the high 32 bits. + if (_BitScanReverse(&r, static_cast(x >> 32))) return 63 - (r + 32); + + // Scan the low 32 bits. + _BitScanReverse(&r, static_cast(x)); +# endif + + FMT_ASSERT(x != 0, ""); + // Static analysis complains about using uninitialized data + // "r", but the only way that can happen is if "x" is 0, + // which the callers guarantee to not happen. +# pragma warning(suppress : 6102) + return 63 - r; +} +# define FMT_BUILTIN_CLZLL(n) internal::clzll(n) +} // namespace internal +FMT_END_NAMESPACE +#endif + +// Enable the deprecated numeric alignment. +#ifndef FMT_NUMERIC_ALIGN +# define FMT_NUMERIC_ALIGN 1 +#endif + +// Enable the deprecated percent specifier. +#ifndef FMT_DEPRECATED_PERCENT +# define FMT_DEPRECATED_PERCENT 0 +#endif + +FMT_BEGIN_NAMESPACE +namespace internal { + +// An equivalent of `*reinterpret_cast(&source)` that doesn't have +// undefined behavior (e.g. due to type aliasing). +// Example: uint64_t d = bit_cast(2.718); +template +inline Dest bit_cast(const Source& source) { + static_assert(sizeof(Dest) == sizeof(Source), "size mismatch"); + Dest dest; + std::memcpy(&dest, &source, sizeof(dest)); + return dest; +} + +inline bool is_big_endian() { + const auto u = 1u; + struct bytes { + char data[sizeof(u)]; + }; + return bit_cast(u).data[0] == 0; +} + +// A fallback implementation of uintptr_t for systems that lack it. +struct fallback_uintptr { + unsigned char value[sizeof(void*)]; + + fallback_uintptr() = default; + explicit fallback_uintptr(const void* p) { + *this = bit_cast(p); + if (is_big_endian()) { + for (size_t i = 0, j = sizeof(void*) - 1; i < j; ++i, --j) + std::swap(value[i], value[j]); + } + } +}; +#ifdef UINTPTR_MAX +using uintptr_t = ::uintptr_t; +inline uintptr_t to_uintptr(const void* p) { return bit_cast(p); } +#else +using uintptr_t = fallback_uintptr; +inline fallback_uintptr to_uintptr(const void* p) { + return fallback_uintptr(p); +} +#endif + +// Returns the largest possible value for type T. Same as +// std::numeric_limits::max() but shorter and not affected by the max macro. +template constexpr T max_value() { + return (std::numeric_limits::max)(); +} +template constexpr int num_bits() { + return std::numeric_limits::digits; +} +template <> constexpr int num_bits() { + return static_cast(sizeof(void*) * + std::numeric_limits::digits); +} + +// An approximation of iterator_t for pre-C++20 systems. +template +using iterator_t = decltype(std::begin(std::declval())); + +// Detect the iterator category of *any* given type in a SFINAE-friendly way. +// Unfortunately, older implementations of std::iterator_traits are not safe +// for use in a SFINAE-context. +template +struct iterator_category : std::false_type {}; + +template struct iterator_category { + using type = std::random_access_iterator_tag; +}; + +template +struct iterator_category> { + using type = typename It::iterator_category; +}; + +// Detect if *any* given type models the OutputIterator concept. +template class is_output_iterator { + // Check for mutability because all iterator categories derived from + // std::input_iterator_tag *may* also meet the requirements of an + // OutputIterator, thereby falling into the category of 'mutable iterators' + // [iterator.requirements.general] clause 4. The compiler reveals this + // property only at the point of *actually dereferencing* the iterator! + template + static decltype(*(std::declval())) test(std::input_iterator_tag); + template static char& test(std::output_iterator_tag); + template static const char& test(...); + + using type = decltype(test(typename iterator_category::type{})); + + public: + enum { value = !std::is_const>::value }; +}; + +// A workaround for std::string not having mutable data() until C++17. +template inline Char* get_data(std::basic_string& s) { + return &s[0]; +} +template +inline typename Container::value_type* get_data(Container& c) { + return c.data(); +} + +#if defined(_SECURE_SCL) && _SECURE_SCL +// Make a checked iterator to avoid MSVC warnings. +template using checked_ptr = stdext::checked_array_iterator; +template checked_ptr make_checked(T* p, std::size_t size) { + return {p, size}; +} +#else +template using checked_ptr = T*; +template inline T* make_checked(T* p, std::size_t) { return p; } +#endif + +template ::value)> +inline checked_ptr reserve( + std::back_insert_iterator& it, std::size_t n) { + Container& c = get_container(it); + std::size_t size = c.size(); + c.resize(size + n); + return make_checked(get_data(c) + size, n); +} + +template +inline Iterator& reserve(Iterator& it, std::size_t) { + return it; +} + +// An output iterator that counts the number of objects written to it and +// discards them. +class counting_iterator { + private: + std::size_t count_; + + public: + using iterator_category = std::output_iterator_tag; + using difference_type = std::ptrdiff_t; + using pointer = void; + using reference = void; + using _Unchecked_type = counting_iterator; // Mark iterator as checked. + + struct value_type { + template void operator=(const T&) {} + }; + + counting_iterator() : count_(0) {} + + std::size_t count() const { return count_; } + + counting_iterator& operator++() { + ++count_; + return *this; + } + + counting_iterator operator++(int) { + auto it = *this; + ++*this; + return it; + } + + value_type operator*() const { return {}; } +}; + +template class truncating_iterator_base { + protected: + OutputIt out_; + std::size_t limit_; + std::size_t count_; + + truncating_iterator_base(OutputIt out, std::size_t limit) + : out_(out), limit_(limit), count_(0) {} + + public: + using iterator_category = std::output_iterator_tag; + using value_type = typename std::iterator_traits::value_type; + using difference_type = void; + using pointer = void; + using reference = void; + using _Unchecked_type = + truncating_iterator_base; // Mark iterator as checked. + + OutputIt base() const { return out_; } + std::size_t count() const { return count_; } +}; + +// An output iterator that truncates the output and counts the number of objects +// written to it. +template ::value_type>::type> +class truncating_iterator; + +template +class truncating_iterator + : public truncating_iterator_base { + mutable typename truncating_iterator_base::value_type blackhole_; + + public: + using value_type = typename truncating_iterator_base::value_type; + + truncating_iterator(OutputIt out, std::size_t limit) + : truncating_iterator_base(out, limit) {} + + truncating_iterator& operator++() { + if (this->count_++ < this->limit_) ++this->out_; + return *this; + } + + truncating_iterator operator++(int) { + auto it = *this; + ++*this; + return it; + } + + value_type& operator*() const { + return this->count_ < this->limit_ ? *this->out_ : blackhole_; + } +}; + +template +class truncating_iterator + : public truncating_iterator_base { + public: + truncating_iterator(OutputIt out, std::size_t limit) + : truncating_iterator_base(out, limit) {} + + template truncating_iterator& operator=(T val) { + if (this->count_++ < this->limit_) *this->out_++ = val; + return *this; + } + + truncating_iterator& operator++() { return *this; } + truncating_iterator& operator++(int) { return *this; } + truncating_iterator& operator*() { return *this; } +}; + +// A range with the specified output iterator and value type. +template +class output_range { + private: + OutputIt it_; + + public: + using value_type = T; + using iterator = OutputIt; + struct sentinel {}; + + explicit output_range(OutputIt it) : it_(it) {} + OutputIt begin() const { return it_; } + sentinel end() const { return {}; } // Sentinel is not used yet. +}; + +template +inline size_t count_code_points(basic_string_view s) { + return s.size(); +} + +// Counts the number of code points in a UTF-8 string. +inline size_t count_code_points(basic_string_view s) { + const char* data = s.data(); + size_t num_code_points = 0; + for (size_t i = 0, size = s.size(); i != size; ++i) { + if ((data[i] & 0xc0) != 0x80) ++num_code_points; + } + return num_code_points; +} + +inline size_t count_code_points(basic_string_view s) { + return count_code_points(basic_string_view( + reinterpret_cast(s.data()), s.size())); +} + +template +inline size_t code_point_index(basic_string_view s, size_t n) { + size_t size = s.size(); + return n < size ? n : size; +} + +// Calculates the index of the nth code point in a UTF-8 string. +inline size_t code_point_index(basic_string_view s, size_t n) { + const char8_type* data = s.data(); + size_t num_code_points = 0; + for (size_t i = 0, size = s.size(); i != size; ++i) { + if ((data[i] & 0xc0) != 0x80 && ++num_code_points > n) { + return i; + } + } + return s.size(); +} + +inline char8_type to_char8_t(char c) { return static_cast(c); } + +template +using needs_conversion = bool_constant< + std::is_same::value_type, + char>::value && + std::is_same::value>; + +template ::value)> +OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) { + return std::copy(begin, end, it); +} + +template ::value)> +OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) { + return std::transform(begin, end, it, to_char8_t); +} + +#ifndef FMT_USE_GRISU +# define FMT_USE_GRISU 1 +#endif + +template constexpr bool use_grisu() { + return FMT_USE_GRISU && std::numeric_limits::is_iec559 && + sizeof(T) <= sizeof(double); +} + +template +template +void buffer::append(const U* begin, const U* end) { + std::size_t new_size = size_ + to_unsigned(end - begin); + reserve(new_size); + std::uninitialized_copy(begin, end, make_checked(ptr_, capacity_) + size_); + size_ = new_size; +} +} // namespace internal + +// A range with an iterator appending to a buffer. +template +class buffer_range : public internal::output_range< + std::back_insert_iterator>, T> { + public: + using iterator = std::back_insert_iterator>; + using internal::output_range::output_range; + buffer_range(internal::buffer& buf) + : internal::output_range(std::back_inserter(buf)) {} +}; + +class FMT_DEPRECATED u8string_view + : public basic_string_view { + public: + u8string_view(const char* s) + : basic_string_view( + reinterpret_cast(s)) {} + u8string_view(const char* s, size_t count) FMT_NOEXCEPT + : basic_string_view( + reinterpret_cast(s), count) {} +}; + +#if FMT_USE_USER_DEFINED_LITERALS +inline namespace literals { +FMT_DEPRECATED inline basic_string_view operator"" _u( + const char* s, std::size_t n) { + return {reinterpret_cast(s), n}; +} +} // namespace literals +#endif + +// The number of characters to store in the basic_memory_buffer object itself +// to avoid dynamic memory allocation. +enum { inline_buffer_size = 500 }; + +/** + \rst + A dynamically growing memory buffer for trivially copyable/constructible types + with the first ``SIZE`` elements stored in the object itself. + + You can use one of the following type aliases for common character types: + + +----------------+------------------------------+ + | Type | Definition | + +================+==============================+ + | memory_buffer | basic_memory_buffer | + +----------------+------------------------------+ + | wmemory_buffer | basic_memory_buffer | + +----------------+------------------------------+ + + **Example**:: + + fmt::memory_buffer out; + format_to(out, "The answer is {}.", 42); + + This will append the following output to the ``out`` object: + + .. code-block:: none + + The answer is 42. + + The output can be converted to an ``std::string`` with ``to_string(out)``. + \endrst + */ +template > +class basic_memory_buffer : private Allocator, public internal::buffer { + private: + T store_[SIZE]; + + // Deallocate memory allocated by the buffer. + void deallocate() { + T* data = this->data(); + if (data != store_) Allocator::deallocate(data, this->capacity()); + } + + protected: + void grow(std::size_t size) FMT_OVERRIDE; + + public: + using value_type = T; + using const_reference = const T&; + + explicit basic_memory_buffer(const Allocator& alloc = Allocator()) + : Allocator(alloc) { + this->set(store_, SIZE); + } + ~basic_memory_buffer() FMT_OVERRIDE { deallocate(); } + + private: + // Move data from other to this buffer. + void move(basic_memory_buffer& other) { + Allocator &this_alloc = *this, &other_alloc = other; + this_alloc = std::move(other_alloc); + T* data = other.data(); + std::size_t size = other.size(), capacity = other.capacity(); + if (data == other.store_) { + this->set(store_, capacity); + std::uninitialized_copy(other.store_, other.store_ + size, + internal::make_checked(store_, capacity)); + } else { + this->set(data, capacity); + // Set pointer to the inline array so that delete is not called + // when deallocating. + other.set(other.store_, 0); + } + this->resize(size); + } + + public: + /** + \rst + Constructs a :class:`fmt::basic_memory_buffer` object moving the content + of the other object to it. + \endrst + */ + basic_memory_buffer(basic_memory_buffer&& other) FMT_NOEXCEPT { move(other); } + + /** + \rst + Moves the content of the other ``basic_memory_buffer`` object to this one. + \endrst + */ + basic_memory_buffer& operator=(basic_memory_buffer&& other) FMT_NOEXCEPT { + FMT_ASSERT(this != &other, ""); + deallocate(); + move(other); + return *this; + } + + // Returns a copy of the allocator associated with this buffer. + Allocator get_allocator() const { return *this; } +}; + +template +void basic_memory_buffer::grow(std::size_t size) { +#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION + if (size > 1000) throw std::runtime_error("fuzz mode - won't grow that much"); +#endif + std::size_t old_capacity = this->capacity(); + std::size_t new_capacity = old_capacity + old_capacity / 2; + if (size > new_capacity) new_capacity = size; + T* old_data = this->data(); + T* new_data = std::allocator_traits::allocate(*this, new_capacity); + // The following code doesn't throw, so the raw pointer above doesn't leak. + std::uninitialized_copy(old_data, old_data + this->size(), + internal::make_checked(new_data, new_capacity)); + this->set(new_data, new_capacity); + // deallocate must not throw according to the standard, but even if it does, + // the buffer already uses the new storage and will deallocate it in + // destructor. + if (old_data != store_) Allocator::deallocate(old_data, old_capacity); +} + +using memory_buffer = basic_memory_buffer; +using wmemory_buffer = basic_memory_buffer; + +/** A formatting error such as invalid format string. */ +FMT_CLASS_API +class FMT_API format_error : public std::runtime_error { + public: + explicit format_error(const char* message) : std::runtime_error(message) {} + explicit format_error(const std::string& message) + : std::runtime_error(message) {} + format_error(const format_error&) = default; + format_error& operator=(const format_error&) = default; + format_error(format_error&&) = default; + format_error& operator=(format_error&&) = default; + ~format_error() FMT_NOEXCEPT FMT_OVERRIDE; +}; + +namespace internal { + +// Returns true if value is negative, false otherwise. +// Same as `value < 0` but doesn't produce warnings if T is an unsigned type. +template ::is_signed)> +FMT_CONSTEXPR bool is_negative(T value) { + return value < 0; +} +template ::is_signed)> +FMT_CONSTEXPR bool is_negative(T) { + return false; +} + +template ::value)> +FMT_CONSTEXPR bool is_supported_floating_point(T) { + return (std::is_same::value && FMT_USE_FLOAT) || + (std::is_same::value && FMT_USE_DOUBLE) || + (std::is_same::value && FMT_USE_LONG_DOUBLE); +} + +// Smallest of uint32_t, uint64_t, uint128_t that is large enough to +// represent all values of T. +template +using uint32_or_64_or_128_t = conditional_t< + std::numeric_limits::digits <= 32, uint32_t, + conditional_t::digits <= 64, uint64_t, uint128_t>>; + +// Static data is placed in this class template for the header-only config. +template struct FMT_EXTERN_TEMPLATE_API basic_data { + static const uint64_t powers_of_10_64[]; + static const uint32_t zero_or_powers_of_10_32[]; + static const uint64_t zero_or_powers_of_10_64[]; + static const uint64_t pow10_significands[]; + static const int16_t pow10_exponents[]; + static const char digits[]; + static const char hex_digits[]; + static const char foreground_color[]; + static const char background_color[]; + static const char reset_color[5]; + static const wchar_t wreset_color[5]; + static const char signs[]; +}; + +FMT_EXTERN template struct basic_data; + +// This is a struct rather than an alias to avoid shadowing warnings in gcc. +struct data : basic_data<> {}; + +#ifdef FMT_BUILTIN_CLZLL +// Returns the number of decimal digits in n. Leading zeros are not counted +// except for n == 0 in which case count_digits returns 1. +inline int count_digits(uint64_t n) { + // Based on http://graphics.stanford.edu/~seander/bithacks.html#IntegerLog10 + // and the benchmark https://github.com/localvoid/cxx-benchmark-count-digits. + int t = (64 - FMT_BUILTIN_CLZLL(n | 1)) * 1233 >> 12; + return t - (n < data::zero_or_powers_of_10_64[t]) + 1; +} +#else +// Fallback version of count_digits used when __builtin_clz is not available. +inline int count_digits(uint64_t n) { + int count = 1; + for (;;) { + // Integer division is slow so do it for a group of four digits instead + // of for every digit. The idea comes from the talk by Alexandrescu + // "Three Optimization Tips for C++". See speed-test for a comparison. + if (n < 10) return count; + if (n < 100) return count + 1; + if (n < 1000) return count + 2; + if (n < 10000) return count + 3; + n /= 10000u; + count += 4; + } +} +#endif + +#if FMT_USE_INT128 +inline int count_digits(uint128_t n) { + int count = 1; + for (;;) { + // Integer division is slow so do it for a group of four digits instead + // of for every digit. The idea comes from the talk by Alexandrescu + // "Three Optimization Tips for C++". See speed-test for a comparison. + if (n < 10) return count; + if (n < 100) return count + 1; + if (n < 1000) return count + 2; + if (n < 10000) return count + 3; + n /= 10000U; + count += 4; + } +} +#endif + +// Counts the number of digits in n. BITS = log2(radix). +template inline int count_digits(UInt n) { + int num_digits = 0; + do { + ++num_digits; + } while ((n >>= BITS) != 0); + return num_digits; +} + +template <> int count_digits<4>(internal::fallback_uintptr n); + +#if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_ALWAYS_INLINE inline __attribute__((always_inline)) +#else +# define FMT_ALWAYS_INLINE +#endif + +#ifdef FMT_BUILTIN_CLZ +// Optional version of count_digits for better performance on 32-bit platforms. +inline int count_digits(uint32_t n) { + int t = (32 - FMT_BUILTIN_CLZ(n | 1)) * 1233 >> 12; + return t - (n < data::zero_or_powers_of_10_32[t]) + 1; +} +#endif + +template FMT_API std::string grouping_impl(locale_ref loc); +template inline std::string grouping(locale_ref loc) { + return grouping_impl(loc); +} +template <> inline std::string grouping(locale_ref loc) { + return grouping_impl(loc); +} + +template FMT_API Char thousands_sep_impl(locale_ref loc); +template inline Char thousands_sep(locale_ref loc) { + return Char(thousands_sep_impl(loc)); +} +template <> inline wchar_t thousands_sep(locale_ref loc) { + return thousands_sep_impl(loc); +} + +template FMT_API Char decimal_point_impl(locale_ref loc); +template inline Char decimal_point(locale_ref loc) { + return Char(decimal_point_impl(loc)); +} +template <> inline wchar_t decimal_point(locale_ref loc) { + return decimal_point_impl(loc); +} + +// Formats a decimal unsigned integer value writing into buffer. +// add_thousands_sep is called after writing each char to add a thousands +// separator if necessary. +template +inline Char* format_decimal(Char* buffer, UInt value, int num_digits, + F add_thousands_sep) { + FMT_ASSERT(num_digits >= 0, "invalid digit count"); + buffer += num_digits; + Char* end = buffer; + while (value >= 100) { + // Integer division is slow so do it for a group of two digits instead + // of for every digit. The idea comes from the talk by Alexandrescu + // "Three Optimization Tips for C++". See speed-test for a comparison. + auto index = static_cast((value % 100) * 2); + value /= 100; + *--buffer = static_cast(data::digits[index + 1]); + add_thousands_sep(buffer); + *--buffer = static_cast(data::digits[index]); + add_thousands_sep(buffer); + } + if (value < 10) { + *--buffer = static_cast('0' + value); + return end; + } + auto index = static_cast(value * 2); + *--buffer = static_cast(data::digits[index + 1]); + add_thousands_sep(buffer); + *--buffer = static_cast(data::digits[index]); + return end; +} + +template constexpr int digits10() FMT_NOEXCEPT { + return std::numeric_limits::digits10; +} +template <> constexpr int digits10() FMT_NOEXCEPT { return 38; } +template <> constexpr int digits10() FMT_NOEXCEPT { return 38; } + +template +inline Iterator format_decimal(Iterator out, UInt value, int num_digits, + F add_thousands_sep) { + FMT_ASSERT(num_digits >= 0, "invalid digit count"); + // Buffer should be large enough to hold all digits (<= digits10 + 1). + enum { max_size = digits10() + 1 }; + Char buffer[2 * max_size]; + auto end = format_decimal(buffer, value, num_digits, add_thousands_sep); + return internal::copy_str(buffer, end, out); +} + +template +inline It format_decimal(It out, UInt value, int num_digits) { + return format_decimal(out, value, num_digits, [](Char*) {}); +} + +template +inline Char* format_uint(Char* buffer, UInt value, int num_digits, + bool upper = false) { + buffer += num_digits; + Char* end = buffer; + do { + const char* digits = upper ? "0123456789ABCDEF" : data::hex_digits; + unsigned digit = (value & ((1 << BASE_BITS) - 1)); + *--buffer = static_cast(BASE_BITS < 4 ? static_cast('0' + digit) + : digits[digit]); + } while ((value >>= BASE_BITS) != 0); + return end; +} + +template +Char* format_uint(Char* buffer, internal::fallback_uintptr n, int num_digits, + bool = false) { + auto char_digits = std::numeric_limits::digits / 4; + int start = (num_digits + char_digits - 1) / char_digits - 1; + if (int start_digits = num_digits % char_digits) { + unsigned value = n.value[start--]; + buffer = format_uint(buffer, value, start_digits); + } + for (; start >= 0; --start) { + unsigned value = n.value[start]; + buffer += char_digits; + auto p = buffer; + for (int i = 0; i < char_digits; ++i) { + unsigned digit = (value & ((1 << BASE_BITS) - 1)); + *--p = static_cast(data::hex_digits[digit]); + value >>= BASE_BITS; + } + } + return buffer; +} + +template +inline It format_uint(It out, UInt value, int num_digits, bool upper = false) { + // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1). + char buffer[num_bits() / BASE_BITS + 1]; + format_uint(buffer, value, num_digits, upper); + return internal::copy_str(buffer, buffer + num_digits, out); +} + +// A converter from UTF-8 to UTF-16. +class utf8_to_utf16 { + private: + wmemory_buffer buffer_; + + public: + FMT_API explicit utf8_to_utf16(string_view s); + operator wstring_view() const { return {&buffer_[0], size()}; } + size_t size() const { return buffer_.size() - 1; } + const wchar_t* c_str() const { return &buffer_[0]; } + std::wstring str() const { return {&buffer_[0], size()}; } +}; + +template struct null {}; + +// Workaround an array initialization issue in gcc 4.8. +template struct fill_t { + private: + enum { max_size = 4 }; + Char data_[max_size]; + unsigned char size_; + + public: + FMT_CONSTEXPR void operator=(basic_string_view s) { + auto size = s.size(); + if (size > max_size) { + FMT_THROW(format_error("invalid fill")); + return; + } + for (size_t i = 0; i < size; ++i) data_[i] = s[i]; + size_ = static_cast(size); + } + + size_t size() const { return size_; } + const Char* data() const { return data_; } + + FMT_CONSTEXPR Char& operator[](size_t index) { return data_[index]; } + FMT_CONSTEXPR const Char& operator[](size_t index) const { + return data_[index]; + } + + static FMT_CONSTEXPR fill_t make() { + auto fill = fill_t(); + fill[0] = Char(' '); + fill.size_ = 1; + return fill; + } +}; +} // namespace internal + +// We cannot use enum classes as bit fields because of a gcc bug +// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414. +namespace align { +enum type { none, left, right, center, numeric }; +} +using align_t = align::type; + +namespace sign { +enum type { none, minus, plus, space }; +} +using sign_t = sign::type; + +// Format specifiers for built-in and string types. +template struct basic_format_specs { + int width; + int precision; + char type; + align_t align : 4; + sign_t sign : 3; + bool alt : 1; // Alternate form ('#'). + internal::fill_t fill; + + constexpr basic_format_specs() + : width(0), + precision(-1), + type(0), + align(align::none), + sign(sign::none), + alt(false), + fill(internal::fill_t::make()) {} +}; + +using format_specs = basic_format_specs; + +namespace internal { + +// A floating-point presentation format. +enum class float_format : unsigned char { + general, // General: exponent notation or fixed point based on magnitude. + exp, // Exponent notation with the default precision of 6, e.g. 1.2e-3. + fixed, // Fixed point with the default precision of 6, e.g. 0.0012. + hex +}; + +struct float_specs { + int precision; + float_format format : 8; + sign_t sign : 8; + bool upper : 1; + bool locale : 1; + bool percent : 1; + bool binary32 : 1; + bool use_grisu : 1; + bool showpoint : 1; +}; + +// Writes the exponent exp in the form "[+-]d{2,3}" to buffer. +template It write_exponent(int exp, It it) { + FMT_ASSERT(-10000 < exp && exp < 10000, "exponent out of range"); + if (exp < 0) { + *it++ = static_cast('-'); + exp = -exp; + } else { + *it++ = static_cast('+'); + } + if (exp >= 100) { + const char* top = data::digits + (exp / 100) * 2; + if (exp >= 1000) *it++ = static_cast(top[0]); + *it++ = static_cast(top[1]); + exp %= 100; + } + const char* d = data::digits + exp * 2; + *it++ = static_cast(d[0]); + *it++ = static_cast(d[1]); + return it; +} + +template class float_writer { + private: + // The number is given as v = digits_ * pow(10, exp_). + const char* digits_; + int num_digits_; + int exp_; + size_t size_; + float_specs specs_; + Char decimal_point_; + + template It prettify(It it) const { + // pow(10, full_exp - 1) <= v <= pow(10, full_exp). + int full_exp = num_digits_ + exp_; + if (specs_.format == float_format::exp) { + // Insert a decimal point after the first digit and add an exponent. + *it++ = static_cast(*digits_); + int num_zeros = specs_.precision - num_digits_; + if (num_digits_ > 1 || specs_.showpoint) *it++ = decimal_point_; + it = copy_str(digits_ + 1, digits_ + num_digits_, it); + if (num_zeros > 0 && specs_.showpoint) + it = std::fill_n(it, num_zeros, static_cast('0')); + *it++ = static_cast(specs_.upper ? 'E' : 'e'); + return write_exponent(full_exp - 1, it); + } + if (num_digits_ <= full_exp) { + // 1234e7 -> 12340000000[.0+] + it = copy_str(digits_, digits_ + num_digits_, it); + it = std::fill_n(it, full_exp - num_digits_, static_cast('0')); + if (specs_.showpoint || specs_.precision < 0) { + *it++ = decimal_point_; + int num_zeros = specs_.precision - full_exp; + if (num_zeros <= 0) { + if (specs_.format != float_format::fixed) + *it++ = static_cast('0'); + return it; + } +#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION + if (num_zeros > 1000) + throw std::runtime_error("fuzz mode - avoiding excessive cpu use"); +#endif + it = std::fill_n(it, num_zeros, static_cast('0')); + } + } else if (full_exp > 0) { + // 1234e-2 -> 12.34[0+] + it = copy_str(digits_, digits_ + full_exp, it); + if (!specs_.showpoint) { + // Remove trailing zeros. + int num_digits = num_digits_; + while (num_digits > full_exp && digits_[num_digits - 1] == '0') + --num_digits; + if (num_digits != full_exp) *it++ = decimal_point_; + return copy_str(digits_ + full_exp, digits_ + num_digits, it); + } + *it++ = decimal_point_; + it = copy_str(digits_ + full_exp, digits_ + num_digits_, it); + if (specs_.precision > num_digits_) { + // Add trailing zeros. + int num_zeros = specs_.precision - num_digits_; + it = std::fill_n(it, num_zeros, static_cast('0')); + } + } else { + // 1234e-6 -> 0.001234 + *it++ = static_cast('0'); + int num_zeros = -full_exp; + int num_digits = num_digits_; + if (num_digits == 0 && specs_.precision >= 0 && + specs_.precision < num_zeros) { + num_zeros = specs_.precision; + } + // Remove trailing zeros. + if (!specs_.showpoint) + while (num_digits > 0 && digits_[num_digits - 1] == '0') --num_digits; + if (num_zeros != 0 || num_digits != 0 || specs_.showpoint) { + *it++ = decimal_point_; + it = std::fill_n(it, num_zeros, static_cast('0')); + it = copy_str(digits_, digits_ + num_digits, it); + } + } + return it; + } + + public: + float_writer(const char* digits, int num_digits, int exp, float_specs specs, + Char decimal_point) + : digits_(digits), + num_digits_(num_digits), + exp_(exp), + specs_(specs), + decimal_point_(decimal_point) { + int full_exp = num_digits + exp - 1; + int precision = specs.precision > 0 ? specs.precision : 16; + if (specs_.format == float_format::general && + !(full_exp >= -4 && full_exp < precision)) { + specs_.format = float_format::exp; + } + size_ = prettify(counting_iterator()).count(); + size_ += specs.sign ? 1 : 0; + } + + size_t size() const { return size_; } + size_t width() const { return size(); } + + template void operator()(It&& it) { + if (specs_.sign) *it++ = static_cast(data::signs[specs_.sign]); + it = prettify(it); + } +}; + +template +int format_float(T value, int precision, float_specs specs, buffer& buf); + +// Formats a floating-point number with snprintf. +template +int snprintf_float(T value, int precision, float_specs specs, + buffer& buf); + +template T promote_float(T value) { return value; } +inline double promote_float(float value) { return static_cast(value); } + +template +FMT_CONSTEXPR void handle_int_type_spec(char spec, Handler&& handler) { + switch (spec) { + case 0: + case 'd': + handler.on_dec(); + break; + case 'x': + case 'X': + handler.on_hex(); + break; + case 'b': + case 'B': + handler.on_bin(); + break; + case 'o': + handler.on_oct(); + break; + case 'n': + case 'L': + handler.on_num(); + break; + default: + handler.on_error(); + } +} + +template +FMT_CONSTEXPR float_specs parse_float_type_spec( + const basic_format_specs& specs, ErrorHandler&& eh = {}) { + auto result = float_specs(); + result.showpoint = specs.alt; + switch (specs.type) { + case 0: + result.format = float_format::general; + result.showpoint |= specs.precision > 0; + break; + case 'G': + result.upper = true; + FMT_FALLTHROUGH; + case 'g': + result.format = float_format::general; + break; + case 'E': + result.upper = true; + FMT_FALLTHROUGH; + case 'e': + result.format = float_format::exp; + result.showpoint |= specs.precision != 0; + break; + case 'F': + result.upper = true; + FMT_FALLTHROUGH; + case 'f': + result.format = float_format::fixed; + result.showpoint |= specs.precision != 0; + break; +#if FMT_DEPRECATED_PERCENT + case '%': + result.format = float_format::fixed; + result.percent = true; + break; +#endif + case 'A': + result.upper = true; + FMT_FALLTHROUGH; + case 'a': + result.format = float_format::hex; + break; + case 'n': + result.locale = true; + break; + default: + eh.on_error("invalid type specifier"); + break; + } + return result; +} + +template +FMT_CONSTEXPR void handle_char_specs(const basic_format_specs* specs, + Handler&& handler) { + if (!specs) return handler.on_char(); + if (specs->type && specs->type != 'c') return handler.on_int(); + if (specs->align == align::numeric || specs->sign != sign::none || specs->alt) + handler.on_error("invalid format specifier for char"); + handler.on_char(); +} + +template +FMT_CONSTEXPR void handle_cstring_type_spec(Char spec, Handler&& handler) { + if (spec == 0 || spec == 's') + handler.on_string(); + else if (spec == 'p') + handler.on_pointer(); + else + handler.on_error("invalid type specifier"); +} + +template +FMT_CONSTEXPR void check_string_type_spec(Char spec, ErrorHandler&& eh) { + if (spec != 0 && spec != 's') eh.on_error("invalid type specifier"); +} + +template +FMT_CONSTEXPR void check_pointer_type_spec(Char spec, ErrorHandler&& eh) { + if (spec != 0 && spec != 'p') eh.on_error("invalid type specifier"); +} + +template class int_type_checker : private ErrorHandler { + public: + FMT_CONSTEXPR explicit int_type_checker(ErrorHandler eh) : ErrorHandler(eh) {} + + FMT_CONSTEXPR void on_dec() {} + FMT_CONSTEXPR void on_hex() {} + FMT_CONSTEXPR void on_bin() {} + FMT_CONSTEXPR void on_oct() {} + FMT_CONSTEXPR void on_num() {} + + FMT_CONSTEXPR void on_error() { + ErrorHandler::on_error("invalid type specifier"); + } +}; + +template +class char_specs_checker : public ErrorHandler { + private: + char type_; + + public: + FMT_CONSTEXPR char_specs_checker(char type, ErrorHandler eh) + : ErrorHandler(eh), type_(type) {} + + FMT_CONSTEXPR void on_int() { + handle_int_type_spec(type_, int_type_checker(*this)); + } + FMT_CONSTEXPR void on_char() {} +}; + +template +class cstring_type_checker : public ErrorHandler { + public: + FMT_CONSTEXPR explicit cstring_type_checker(ErrorHandler eh) + : ErrorHandler(eh) {} + + FMT_CONSTEXPR void on_string() {} + FMT_CONSTEXPR void on_pointer() {} +}; + +template +void arg_map::init(const basic_format_args& args) { + if (map_) return; + map_ = new entry[internal::to_unsigned(args.max_size())]; + if (args.is_packed()) { + for (int i = 0;; ++i) { + internal::type arg_type = args.type(i); + if (arg_type == internal::type::none_type) return; + if (arg_type == internal::type::named_arg_type) + push_back(args.values_[i]); + } + } + for (int i = 0, n = args.max_size(); i < n; ++i) { + auto type = args.args_[i].type_; + if (type == internal::type::named_arg_type) push_back(args.args_[i].value_); + } +} + +template struct nonfinite_writer { + sign_t sign; + const char* str; + static constexpr size_t str_size = 3; + + size_t size() const { return str_size + (sign ? 1 : 0); } + size_t width() const { return size(); } + + template void operator()(It&& it) const { + if (sign) *it++ = static_cast(data::signs[sign]); + it = copy_str(str, str + str_size, it); + } +}; + +template +FMT_NOINLINE OutputIt fill(OutputIt it, size_t n, const fill_t& fill) { + auto fill_size = fill.size(); + if (fill_size == 1) return std::fill_n(it, n, fill[0]); + for (size_t i = 0; i < n; ++i) it = std::copy_n(fill.data(), fill_size, it); + return it; +} + +// This template provides operations for formatting and writing data into a +// character range. +template class basic_writer { + public: + using char_type = typename Range::value_type; + using iterator = typename Range::iterator; + using format_specs = basic_format_specs; + + private: + iterator out_; // Output iterator. + locale_ref locale_; + + // Attempts to reserve space for n extra characters in the output range. + // Returns a pointer to the reserved range or a reference to out_. + auto reserve(std::size_t n) -> decltype(internal::reserve(out_, n)) { + return internal::reserve(out_, n); + } + + template struct padded_int_writer { + size_t size_; + string_view prefix; + char_type fill; + std::size_t padding; + F f; + + size_t size() const { return size_; } + size_t width() const { return size_; } + + template void operator()(It&& it) const { + if (prefix.size() != 0) + it = copy_str(prefix.begin(), prefix.end(), it); + it = std::fill_n(it, padding, fill); + f(it); + } + }; + + // Writes an integer in the format + // + // where are written by f(it). + template + void write_int(int num_digits, string_view prefix, format_specs specs, F f) { + std::size_t size = prefix.size() + to_unsigned(num_digits); + char_type fill = specs.fill[0]; + std::size_t padding = 0; + if (specs.align == align::numeric) { + auto unsiged_width = to_unsigned(specs.width); + if (unsiged_width > size) { + padding = unsiged_width - size; + size = unsiged_width; + } + } else if (specs.precision > num_digits) { + size = prefix.size() + to_unsigned(specs.precision); + padding = to_unsigned(specs.precision - num_digits); + fill = static_cast('0'); + } + if (specs.align == align::none) specs.align = align::right; + write_padded(specs, padded_int_writer{size, prefix, fill, padding, f}); + } + + // Writes a decimal integer. + template void write_decimal(Int value) { + auto abs_value = static_cast>(value); + bool negative = is_negative(value); + // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer. + if (negative) abs_value = ~abs_value + 1; + int num_digits = count_digits(abs_value); + auto&& it = reserve((negative ? 1 : 0) + static_cast(num_digits)); + if (negative) *it++ = static_cast('-'); + it = format_decimal(it, abs_value, num_digits); + } + + // The handle_int_type_spec handler that writes an integer. + template struct int_writer { + using unsigned_type = uint32_or_64_or_128_t; + + basic_writer& writer; + const Specs& specs; + unsigned_type abs_value; + char prefix[4]; + unsigned prefix_size; + + string_view get_prefix() const { return string_view(prefix, prefix_size); } + + int_writer(basic_writer& w, Int value, const Specs& s) + : writer(w), + specs(s), + abs_value(static_cast(value)), + prefix_size(0) { + if (is_negative(value)) { + prefix[0] = '-'; + ++prefix_size; + abs_value = 0 - abs_value; + } else if (specs.sign != sign::none && specs.sign != sign::minus) { + prefix[0] = specs.sign == sign::plus ? '+' : ' '; + ++prefix_size; + } + } + + struct dec_writer { + unsigned_type abs_value; + int num_digits; + + template void operator()(It&& it) const { + it = internal::format_decimal(it, abs_value, num_digits); + } + }; + + void on_dec() { + int num_digits = count_digits(abs_value); + writer.write_int(num_digits, get_prefix(), specs, + dec_writer{abs_value, num_digits}); + } + + struct hex_writer { + int_writer& self; + int num_digits; + + template void operator()(It&& it) const { + it = format_uint<4, char_type>(it, self.abs_value, num_digits, + self.specs.type != 'x'); + } + }; + + void on_hex() { + if (specs.alt) { + prefix[prefix_size++] = '0'; + prefix[prefix_size++] = specs.type; + } + int num_digits = count_digits<4>(abs_value); + writer.write_int(num_digits, get_prefix(), specs, + hex_writer{*this, num_digits}); + } + + template struct bin_writer { + unsigned_type abs_value; + int num_digits; + + template void operator()(It&& it) const { + it = format_uint(it, abs_value, num_digits); + } + }; + + void on_bin() { + if (specs.alt) { + prefix[prefix_size++] = '0'; + prefix[prefix_size++] = static_cast(specs.type); + } + int num_digits = count_digits<1>(abs_value); + writer.write_int(num_digits, get_prefix(), specs, + bin_writer<1>{abs_value, num_digits}); + } + + void on_oct() { + int num_digits = count_digits<3>(abs_value); + if (specs.alt && specs.precision <= num_digits && abs_value != 0) { + // Octal prefix '0' is counted as a digit, so only add it if precision + // is not greater than the number of digits. + prefix[prefix_size++] = '0'; + } + writer.write_int(num_digits, get_prefix(), specs, + bin_writer<3>{abs_value, num_digits}); + } + + enum { sep_size = 1 }; + + struct num_writer { + unsigned_type abs_value; + int size; + const std::string& groups; + char_type sep; + + template void operator()(It&& it) const { + basic_string_view s(&sep, sep_size); + // Index of a decimal digit with the least significant digit having + // index 0. + int digit_index = 0; + std::string::const_iterator group = groups.cbegin(); + it = format_decimal( + it, abs_value, size, + [this, s, &group, &digit_index](char_type*& buffer) { + if (*group <= 0 || ++digit_index % *group != 0 || + *group == max_value()) + return; + if (group + 1 != groups.cend()) { + digit_index = 0; + ++group; + } + buffer -= s.size(); + std::uninitialized_copy(s.data(), s.data() + s.size(), + make_checked(buffer, s.size())); + }); + } + }; + + void on_num() { + std::string groups = grouping(writer.locale_); + if (groups.empty()) return on_dec(); + auto sep = thousands_sep(writer.locale_); + if (!sep) return on_dec(); + int num_digits = count_digits(abs_value); + int size = num_digits; + std::string::const_iterator group = groups.cbegin(); + while (group != groups.cend() && num_digits > *group && *group > 0 && + *group != max_value()) { + size += sep_size; + num_digits -= *group; + ++group; + } + if (group == groups.cend()) + size += sep_size * ((num_digits - 1) / groups.back()); + writer.write_int(size, get_prefix(), specs, + num_writer{abs_value, size, groups, sep}); + } + + FMT_NORETURN void on_error() { + FMT_THROW(format_error("invalid type specifier")); + } + }; + + template struct str_writer { + const Char* s; + size_t size_; + + size_t size() const { return size_; } + size_t width() const { + return count_code_points(basic_string_view(s, size_)); + } + + template void operator()(It&& it) const { + it = copy_str(s, s + size_, it); + } + }; + + struct bytes_writer { + string_view bytes; + + size_t size() const { return bytes.size(); } + size_t width() const { return bytes.size(); } + + template void operator()(It&& it) const { + const char* data = bytes.data(); + it = copy_str(data, data + size(), it); + } + }; + + template struct pointer_writer { + UIntPtr value; + int num_digits; + + size_t size() const { return to_unsigned(num_digits) + 2; } + size_t width() const { return size(); } + + template void operator()(It&& it) const { + *it++ = static_cast('0'); + *it++ = static_cast('x'); + it = format_uint<4, char_type>(it, value, num_digits); + } + }; + + public: + explicit basic_writer(Range out, locale_ref loc = locale_ref()) + : out_(out.begin()), locale_(loc) {} + + iterator out() const { return out_; } + + // Writes a value in the format + // + // where is written by f(it). + template void write_padded(const format_specs& specs, F&& f) { + // User-perceived width (in code points). + unsigned width = to_unsigned(specs.width); + size_t size = f.size(); // The number of code units. + size_t num_code_points = width != 0 ? f.width() : size; + if (width <= num_code_points) return f(reserve(size)); + size_t padding = width - num_code_points; + size_t fill_size = specs.fill.size(); + auto&& it = reserve(size + padding * fill_size); + if (specs.align == align::right) { + it = fill(it, padding, specs.fill); + f(it); + } else if (specs.align == align::center) { + std::size_t left_padding = padding / 2; + it = fill(it, left_padding, specs.fill); + f(it); + it = fill(it, padding - left_padding, specs.fill); + } else { + f(it); + it = fill(it, padding, specs.fill); + } + } + + void write(int value) { write_decimal(value); } + void write(long value) { write_decimal(value); } + void write(long long value) { write_decimal(value); } + + void write(unsigned value) { write_decimal(value); } + void write(unsigned long value) { write_decimal(value); } + void write(unsigned long long value) { write_decimal(value); } + +#if FMT_USE_INT128 + void write(int128_t value) { write_decimal(value); } + void write(uint128_t value) { write_decimal(value); } +#endif + + template + void write_int(T value, const Spec& spec) { + handle_int_type_spec(spec.type, int_writer(*this, value, spec)); + } + + template ::value)> + void write(T value, format_specs specs = {}) { + if (const_check(!is_supported_floating_point(value))) { + return; + } + float_specs fspecs = parse_float_type_spec(specs); + fspecs.sign = specs.sign; + if (std::signbit(value)) { // value < 0 is false for NaN so use signbit. + fspecs.sign = sign::minus; + value = -value; + } else if (fspecs.sign == sign::minus) { + fspecs.sign = sign::none; + } + + if (!std::isfinite(value)) { + auto str = std::isinf(value) ? (fspecs.upper ? "INF" : "inf") + : (fspecs.upper ? "NAN" : "nan"); + return write_padded(specs, nonfinite_writer{fspecs.sign, str}); + } + + if (specs.align == align::none) { + specs.align = align::right; + } else if (specs.align == align::numeric) { + if (fspecs.sign) { + auto&& it = reserve(1); + *it++ = static_cast(data::signs[fspecs.sign]); + fspecs.sign = sign::none; + if (specs.width != 0) --specs.width; + } + specs.align = align::right; + } + + memory_buffer buffer; + if (fspecs.format == float_format::hex) { + if (fspecs.sign) buffer.push_back(data::signs[fspecs.sign]); + snprintf_float(promote_float(value), specs.precision, fspecs, buffer); + write_padded(specs, str_writer{buffer.data(), buffer.size()}); + return; + } + int precision = specs.precision >= 0 || !specs.type ? specs.precision : 6; + if (fspecs.format == float_format::exp) { + if (precision == max_value()) + FMT_THROW(format_error("number is too big")); + else + ++precision; + } + if (const_check(std::is_same())) fspecs.binary32 = true; + fspecs.use_grisu = use_grisu(); + if (const_check(FMT_DEPRECATED_PERCENT) && fspecs.percent) value *= 100; + int exp = format_float(promote_float(value), precision, fspecs, buffer); + if (const_check(FMT_DEPRECATED_PERCENT) && fspecs.percent) { + buffer.push_back('%'); + --exp; // Adjust decimal place position. + } + fspecs.precision = precision; + char_type point = fspecs.locale ? decimal_point(locale_) + : static_cast('.'); + write_padded(specs, float_writer(buffer.data(), + static_cast(buffer.size()), + exp, fspecs, point)); + } + + void write(char value) { + auto&& it = reserve(1); + *it++ = value; + } + + template ::value)> + void write(Char value) { + auto&& it = reserve(1); + *it++ = value; + } + + void write(string_view value) { + auto&& it = reserve(value.size()); + it = copy_str(value.begin(), value.end(), it); + } + void write(wstring_view value) { + static_assert(std::is_same::value, ""); + auto&& it = reserve(value.size()); + it = std::copy(value.begin(), value.end(), it); + } + + template + void write(const Char* s, std::size_t size, const format_specs& specs) { + write_padded(specs, str_writer{s, size}); + } + + template + void write(basic_string_view s, const format_specs& specs = {}) { + const Char* data = s.data(); + std::size_t size = s.size(); + if (specs.precision >= 0 && to_unsigned(specs.precision) < size) + size = code_point_index(s, to_unsigned(specs.precision)); + write(data, size, specs); + } + + void write_bytes(string_view bytes, const format_specs& specs) { + write_padded(specs, bytes_writer{bytes}); + } + + template + void write_pointer(UIntPtr value, const format_specs* specs) { + int num_digits = count_digits<4>(value); + auto pw = pointer_writer{value, num_digits}; + if (!specs) return pw(reserve(to_unsigned(num_digits) + 2)); + format_specs specs_copy = *specs; + if (specs_copy.align == align::none) specs_copy.align = align::right; + write_padded(specs_copy, pw); + } +}; + +using writer = basic_writer>; + +template struct is_integral : std::is_integral {}; +template <> struct is_integral : std::true_type {}; +template <> struct is_integral : std::true_type {}; + +template +class arg_formatter_base { + public: + using char_type = typename Range::value_type; + using iterator = typename Range::iterator; + using format_specs = basic_format_specs; + + private: + using writer_type = basic_writer; + writer_type writer_; + format_specs* specs_; + + struct char_writer { + char_type value; + + size_t size() const { return 1; } + size_t width() const { return 1; } + + template void operator()(It&& it) const { *it++ = value; } + }; + + void write_char(char_type value) { + if (specs_) + writer_.write_padded(*specs_, char_writer{value}); + else + writer_.write(value); + } + + void write_pointer(const void* p) { + writer_.write_pointer(internal::to_uintptr(p), specs_); + } + + protected: + writer_type& writer() { return writer_; } + FMT_DEPRECATED format_specs* spec() { return specs_; } + format_specs* specs() { return specs_; } + iterator out() { return writer_.out(); } + + void write(bool value) { + string_view sv(value ? "true" : "false"); + specs_ ? writer_.write(sv, *specs_) : writer_.write(sv); + } + + void write(const char_type* value) { + if (!value) { + FMT_THROW(format_error("string pointer is null")); + } else { + auto length = std::char_traits::length(value); + basic_string_view sv(value, length); + specs_ ? writer_.write(sv, *specs_) : writer_.write(sv); + } + } + + public: + arg_formatter_base(Range r, format_specs* s, locale_ref loc) + : writer_(r, loc), specs_(s) {} + + iterator operator()(monostate) { + FMT_ASSERT(false, "invalid argument type"); + return out(); + } + + template ::value)> + iterator operator()(T value) { + if (specs_) + writer_.write_int(value, *specs_); + else + writer_.write(value); + return out(); + } + + iterator operator()(char_type value) { + internal::handle_char_specs( + specs_, char_spec_handler(*this, static_cast(value))); + return out(); + } + + iterator operator()(bool value) { + if (specs_ && specs_->type) return (*this)(value ? 1 : 0); + write(value != 0); + return out(); + } + + template ::value)> + iterator operator()(T value) { + if (const_check(is_supported_floating_point(value))) + writer_.write(value, specs_ ? *specs_ : format_specs()); + else + FMT_ASSERT(false, "unsupported float argument type"); + return out(); + } + + struct char_spec_handler : ErrorHandler { + arg_formatter_base& formatter; + char_type value; + + char_spec_handler(arg_formatter_base& f, char_type val) + : formatter(f), value(val) {} + + void on_int() { + if (formatter.specs_) + formatter.writer_.write_int(value, *formatter.specs_); + else + formatter.writer_.write(value); + } + void on_char() { formatter.write_char(value); } + }; + + struct cstring_spec_handler : internal::error_handler { + arg_formatter_base& formatter; + const char_type* value; + + cstring_spec_handler(arg_formatter_base& f, const char_type* val) + : formatter(f), value(val) {} + + void on_string() { formatter.write(value); } + void on_pointer() { formatter.write_pointer(value); } + }; + + iterator operator()(const char_type* value) { + if (!specs_) return write(value), out(); + internal::handle_cstring_type_spec(specs_->type, + cstring_spec_handler(*this, value)); + return out(); + } + + iterator operator()(basic_string_view value) { + if (specs_) { + internal::check_string_type_spec(specs_->type, internal::error_handler()); + writer_.write(value, *specs_); + } else { + writer_.write(value); + } + return out(); + } + + iterator operator()(const void* value) { + if (specs_) + check_pointer_type_spec(specs_->type, internal::error_handler()); + write_pointer(value); + return out(); + } +}; + +template FMT_CONSTEXPR bool is_name_start(Char c) { + return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || '_' == c; +} + +// Parses the range [begin, end) as an unsigned integer. This function assumes +// that the range is non-empty and the first character is a digit. +template +FMT_CONSTEXPR int parse_nonnegative_int(const Char*& begin, const Char* end, + ErrorHandler&& eh) { + FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', ""); + unsigned value = 0; + // Convert to unsigned to prevent a warning. + constexpr unsigned max_int = max_value(); + unsigned big = max_int / 10; + do { + // Check for overflow. + if (value > big) { + value = max_int + 1; + break; + } + value = value * 10 + unsigned(*begin - '0'); + ++begin; + } while (begin != end && '0' <= *begin && *begin <= '9'); + if (value > max_int) eh.on_error("number is too big"); + return static_cast(value); +} + +template class custom_formatter { + private: + using char_type = typename Context::char_type; + + basic_format_parse_context& parse_ctx_; + Context& ctx_; + + public: + explicit custom_formatter(basic_format_parse_context& parse_ctx, + Context& ctx) + : parse_ctx_(parse_ctx), ctx_(ctx) {} + + bool operator()(typename basic_format_arg::handle h) const { + h.format(parse_ctx_, ctx_); + return true; + } + + template bool operator()(T) const { return false; } +}; + +template +using is_integer = + bool_constant::value && !std::is_same::value && + !std::is_same::value && + !std::is_same::value>; + +template class width_checker { + public: + explicit FMT_CONSTEXPR width_checker(ErrorHandler& eh) : handler_(eh) {} + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T value) { + if (is_negative(value)) handler_.on_error("negative width"); + return static_cast(value); + } + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T) { + handler_.on_error("width is not integer"); + return 0; + } + + private: + ErrorHandler& handler_; +}; + +template class precision_checker { + public: + explicit FMT_CONSTEXPR precision_checker(ErrorHandler& eh) : handler_(eh) {} + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T value) { + if (is_negative(value)) handler_.on_error("negative precision"); + return static_cast(value); + } + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T) { + handler_.on_error("precision is not integer"); + return 0; + } + + private: + ErrorHandler& handler_; +}; + +// A format specifier handler that sets fields in basic_format_specs. +template class specs_setter { + public: + explicit FMT_CONSTEXPR specs_setter(basic_format_specs& specs) + : specs_(specs) {} + + FMT_CONSTEXPR specs_setter(const specs_setter& other) + : specs_(other.specs_) {} + + FMT_CONSTEXPR void on_align(align_t align) { specs_.align = align; } + FMT_CONSTEXPR void on_fill(basic_string_view fill) { + specs_.fill = fill; + } + FMT_CONSTEXPR void on_plus() { specs_.sign = sign::plus; } + FMT_CONSTEXPR void on_minus() { specs_.sign = sign::minus; } + FMT_CONSTEXPR void on_space() { specs_.sign = sign::space; } + FMT_CONSTEXPR void on_hash() { specs_.alt = true; } + + FMT_CONSTEXPR void on_zero() { + specs_.align = align::numeric; + specs_.fill[0] = Char('0'); + } + + FMT_CONSTEXPR void on_width(int width) { specs_.width = width; } + FMT_CONSTEXPR void on_precision(int precision) { + specs_.precision = precision; + } + FMT_CONSTEXPR void end_precision() {} + + FMT_CONSTEXPR void on_type(Char type) { + specs_.type = static_cast(type); + } + + protected: + basic_format_specs& specs_; +}; + +template class numeric_specs_checker { + public: + FMT_CONSTEXPR numeric_specs_checker(ErrorHandler& eh, internal::type arg_type) + : error_handler_(eh), arg_type_(arg_type) {} + + FMT_CONSTEXPR void require_numeric_argument() { + if (!is_arithmetic_type(arg_type_)) + error_handler_.on_error("format specifier requires numeric argument"); + } + + FMT_CONSTEXPR void check_sign() { + require_numeric_argument(); + if (is_integral_type(arg_type_) && arg_type_ != type::int_type && + arg_type_ != type::long_long_type && arg_type_ != type::char_type) { + error_handler_.on_error("format specifier requires signed argument"); + } + } + + FMT_CONSTEXPR void check_precision() { + if (is_integral_type(arg_type_) || arg_type_ == type::pointer_type) + error_handler_.on_error("precision not allowed for this argument type"); + } + + private: + ErrorHandler& error_handler_; + internal::type arg_type_; +}; + +// A format specifier handler that checks if specifiers are consistent with the +// argument type. +template class specs_checker : public Handler { + public: + FMT_CONSTEXPR specs_checker(const Handler& handler, internal::type arg_type) + : Handler(handler), checker_(*this, arg_type) {} + + FMT_CONSTEXPR specs_checker(const specs_checker& other) + : Handler(other), checker_(*this, other.arg_type_) {} + + FMT_CONSTEXPR void on_align(align_t align) { + if (align == align::numeric) checker_.require_numeric_argument(); + Handler::on_align(align); + } + + FMT_CONSTEXPR void on_plus() { + checker_.check_sign(); + Handler::on_plus(); + } + + FMT_CONSTEXPR void on_minus() { + checker_.check_sign(); + Handler::on_minus(); + } + + FMT_CONSTEXPR void on_space() { + checker_.check_sign(); + Handler::on_space(); + } + + FMT_CONSTEXPR void on_hash() { + checker_.require_numeric_argument(); + Handler::on_hash(); + } + + FMT_CONSTEXPR void on_zero() { + checker_.require_numeric_argument(); + Handler::on_zero(); + } + + FMT_CONSTEXPR void end_precision() { checker_.check_precision(); } + + private: + numeric_specs_checker checker_; +}; + +template