diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 3112440bb0..7b3e20b978 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -180,7 +180,7 @@ The C library interface allows the :doc:`extraction of different kinds of information ` about the active simulation instance and also---in some cases---to apply modifications to it. In some cases, the C library interface makes pointers to internal data -structures accessible; when accessing them through the library interfaces, +structures accessible; when accessing them through the library interfaces, special care is needed to avoid data corruption and crashes. Please see the documentation of the individual type-bound procedures for details. @@ -651,7 +651,7 @@ Procedures Bound to the lammps Derived Type Two-dimensional arrays returned from :f:func:`extract_atom` will be **transposed** from equivalent arrays in C, and they will be indexed from 1 instead of 0. For example, in C, - + .. code-block:: C void *lmp; @@ -712,13 +712,13 @@ Procedures Bound to the lammps Derived Type If you would like the indices to start at 0 instead of 1 (which follows typical notation in C and C++, but not Fortran), you can create another pointer and associate it thus: - + .. code-block:: Fortran REAL(c_double), DIMENSION(:,:), POINTER :: x, x0 x = lmp%extract_atom("x") x0(0:,0:) => x - + The above would cause the dimensions of *x* to be (1:3, 1:nmax) and those of *x0* to be (0:2, 0:nmax-1). @@ -886,9 +886,9 @@ Procedures Bound to the lammps Derived Type - Element of global array * - ``lmp%style%atom`` - ``lmp%type%scalar`` - - - - - - + - + - + - - (not allowed) * - ``lmp%style%atom`` - ``lmp%type%vector`` @@ -904,9 +904,9 @@ Procedures Bound to the lammps Derived Type - Per-atom array * - ``lmp%style%local`` - ``lmp%type%scalar`` - - - - - - + - + - + - - (not allowed) * - ``lmp%style%local`` - ``lmp%type%vector`` @@ -986,7 +986,7 @@ Procedures Bound to the lammps Derived Type The pointers returned by this function for per-atom or local data are generally not persistent, since the computed data may be redistributed, reallocated, and reordered at every invocation of the fix. It is thus - advisable to reinvoke this function before the data are accessed or to + advisable to re-invoke this function before the data are accessed or to make a copy if the data are to be used after other LAMMPS commands have been issued. @@ -1133,7 +1133,7 @@ Procedures Bound to the lammps Derived Type checks whether this feature was :ref:`enabled at compile time `. It does **not** check whether ``gzip`` or any other supported compression programs themselves are installed and usable. - + :r logical: -------- @@ -1244,7 +1244,7 @@ Procedures Bound to the lammps Derived Type Get the name of a package in the list of installed packages in the LAMMPS library. - + .. versionadded:: TBD This subroutine copies the name of the package with the index *idx* into the @@ -1272,7 +1272,7 @@ Procedures Bound to the lammps Derived Type (``DIMENSION(:)``) with allocatable length. :o integer length [optional]: length of each string in the list. Default: 31. - + -------- .. f:subroutine:: flush_buffers() @@ -1293,7 +1293,7 @@ Procedures Bound to the lammps Derived Type This function can be used from signal handlers or multi-threaded applications to determine if the LAMMPS instance is currently active. - + :r logical: ``.FALSE.`` if idle or ``.TRUE.`` if active -------- @@ -1303,7 +1303,7 @@ Procedures Bound to the lammps Derived Type Force a timeout to stop an ongoing run cleanly. .. versionadded:: TBD - + This function can be used from signal handlers or multi-threaded applications to cleanly terminate an ongoing run. @@ -1325,7 +1325,7 @@ Procedures Bound to the lammps Derived Type errors aborting LAMMPS into C++ exceptions. You can use the library function :cpp:func:`lammps_config_has_exceptions` to check if this is the case. - + :r logical: ``.TRUE.`` if there is an error. -------- diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index c719620fc6..b39ec746f1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -78,6 +78,7 @@ Alexey ali aliceblue Allinger +allocatable allocator allocators allosws @@ -657,6 +658,7 @@ Dcut de dE De +deallocate deallocated debye Debye @@ -691,6 +693,7 @@ dequidt Dequidt der dereference +dereferenced derekt Deresiewicz Derjagin diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index ddd82719d8..0ec58c7914 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -43,7 +43,7 @@ MODULE LIBLAMMPS ! src/library.h and python/lammps/constants.py ! ! These are NOT part of the API (the part the user sees) - INTEGER (c_int), PARAMETER :: & + INTEGER(c_int), PARAMETER :: & LAMMPS_INT = 0, & ! 32-bit integer (array) LAMMPS_INT_2D = 1, & ! two-dimensional 32-bit integer array LAMMPS_DOUBLE = 2, & ! 64-bit double (array) @@ -329,7 +329,7 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_extract_global_datatype END FUNCTION lammps_extract_global_datatype - FUNCTION c_strlen (str) BIND(C,name='strlen') + FUNCTION c_strlen(str) BIND(C,name='strlen') IMPORT :: c_ptr, c_size_t IMPLICIT NONE TYPE(c_ptr), INTENT(IN), VALUE :: str @@ -387,11 +387,11 @@ MODULE LIBLAMMPS TYPE(c_ptr) :: lammps_extract_variable END FUNCTION lammps_extract_variable - FUNCTION lammps_set_variable (handle, name, str) BIND(C) + FUNCTION lammps_set_variable(handle, name, str) BIND(C) IMPORT :: c_int, c_ptr IMPLICIT NONE - TYPE (c_ptr), VALUE :: handle, name, str - INTEGER (c_int) :: lammps_set_variable + TYPE(c_ptr), VALUE :: handle, name, str + INTEGER(c_int) :: lammps_set_variable END FUNCTION lammps_set_variable !SUBROUTINE lammps_gather_atoms @@ -415,15 +415,15 @@ MODULE LIBLAMMPS !SUBROUTINE lammps_scatter_subset !(generic / id, type, and image are special) / requires LAMMPS_BIGBIG - !INTEGER (C_int) FUNCTION lammps_create_atoms + !INTEGER(c_int) FUNCTION lammps_create_atoms - !INTEGER (C_int) FUNCTION lammps_find_pair_neighlist + !INTEGER(c_int) FUNCTION lammps_find_pair_neighlist - !INTEGER (C_int) FUNCTION lammps_find_fix_neighlist + !INTEGER(c_int) FUNCTION lammps_find_fix_neighlist - !INTEGER (C_int) FUNCTION lammps_find_compute_neighlist + !INTEGER(c_int) FUNCTION lammps_find_compute_neighlist - !INTEGER (C_int) FUNCTION lammps_neighlist_num_elements + !INTEGER(c_int) FUNCTION lammps_neighlist_num_elements !SUBROUTINE lammps_neighlist_element_neighbors @@ -434,11 +434,11 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_version END FUNCTION lammps_version - SUBROUTINE lammps_get_os_info (buffer, buf_size) BIND(C) + SUBROUTINE lammps_get_os_info(buffer, buf_size) BIND(C) IMPORT :: C_ptr, C_int IMPLICIT NONE - TYPE (C_ptr), VALUE :: buffer - INTEGER (C_int), VALUE :: buf_size + TYPE(C_ptr), VALUE :: buffer + INTEGER(C_int), VALUE :: buf_size END SUBROUTINE lammps_get_os_info FUNCTION lammps_config_has_mpi_support() BIND(C) @@ -474,28 +474,28 @@ MODULE LIBLAMMPS FUNCTION lammps_config_has_exceptions() BIND(C) IMPORT :: c_int IMPLICIT NONE - INTEGER (c_int) :: lammps_config_has_exceptions + INTEGER(c_int) :: lammps_config_has_exceptions END FUNCTION lammps_config_has_exceptions FUNCTION lammps_config_has_package(name) BIND(C) IMPORT :: C_int, C_ptr IMPLICIT NONE - TYPE (C_ptr), VALUE :: name - INTEGER (c_int) :: lammps_config_has_package + TYPE(C_ptr), VALUE :: name + INTEGER(c_int) :: lammps_config_has_package END FUNCTION lammps_config_has_package FUNCTION lammps_config_package_count() BIND(C) IMPORT :: C_int IMPLICIT NONE - INTEGER (C_int) :: lammps_config_package_count + INTEGER(C_int) :: lammps_config_package_count END FUNCTION lammps_config_package_count - FUNCTION lammps_config_package_name (idx, buffer, buf_size) BIND(C) + FUNCTION lammps_config_package_name(idx, buffer, buf_size) BIND(C) IMPORT :: C_int, C_ptr IMPLICIT NONE - INTEGER (C_int) :: lammps_config_package_name - INTEGER (C_int), VALUE :: idx, buf_size - TYPE (C_ptr), VALUE :: buffer + INTEGER(C_int) :: lammps_config_package_name + INTEGER(C_int), VALUE :: idx, buf_size + TYPE(C_ptr), VALUE :: buffer END FUNCTION lammps_config_package_name !LOGICAL FUNCTION lammps_config_accelerator @@ -503,18 +503,18 @@ MODULE LIBLAMMPS !SUBROUTINE lammps_get_gpu_device !LOGICAL FUNCTION lammps_has_id - !INTEGER (C_int) FUNCTION lammps_id_count + !INTEGER(C_int) FUNCTION lammps_id_count !SUBROUTINE lammps_id_name - !INTEGER (C_int) FUNCTION lammps_plugin_count + !INTEGER(C_int) FUNCTION lammps_plugin_count !SUBROUTINE lammps_plugin_name !Both of these use LAMMPS_BIGBIG - !INTEGER (LAMMPS_imageint) FUNCTION lammps_encode_image_flags + !INTEGER(LAMMPS_imageint) FUNCTION lammps_encode_image_flags !SUBROUTINE lammps_decode_image_flags !SUBROUTINE lammps_set_fix_external_callback ! may have trouble.... - !FUNCTION lammps_fix_external_get_force() ! returns real(c_double) (:) + !FUNCTION lammps_fix_external_get_force() ! returns real(c_double)(:) !SUBROUTINE lammps_fix_external_set_energy_global !SUBROUTINE lammps_fix_external_set_energy_peratom @@ -523,7 +523,7 @@ MODULE LIBLAMMPS !SUBROUTINE lammps_fix_external_set_vector_length !SUBROUTINE lammps_fix_external_set_vector - SUBROUTINE lammps_flush_buffers (handle) BIND(C) + SUBROUTINE lammps_flush_buffers(handle) BIND(C) IMPORT :: C_ptr IMPLICIT NONE TYPE(C_ptr), VALUE :: handle @@ -548,19 +548,19 @@ MODULE LIBLAMMPS TYPE(c_ptr), VALUE :: handle END FUNCTION lammps_is_running - SUBROUTINE lammps_force_timeout (handle) BIND(C) + SUBROUTINE lammps_force_timeout(handle) BIND(C) IMPORT :: c_ptr IMPLICIT NONE TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_force_timeout - INTEGER (C_int) FUNCTION lammps_has_error (handle) BIND(C) + INTEGER(C_int) FUNCTION lammps_has_error(handle) BIND(C) IMPORT :: c_ptr, c_int IMPLICIT NONE TYPE(c_ptr), VALUE :: handle END FUNCTION lammps_has_error - INTEGER (c_int) FUNCTION lammps_get_last_error_message & + INTEGER(c_int) FUNCTION lammps_get_last_error_message & (handle, buffer, buf_size) BIND(C) IMPORT :: c_ptr, c_int, c_char IMPLICIT NONE @@ -700,14 +700,14 @@ CONTAINS END SUBROUTINE lmp_commands_string ! equivalent function to lammps_get_natoms - REAL (c_double) FUNCTION lmp_get_natoms(self) + REAL(c_double) FUNCTION lmp_get_natoms(self) CLASS(lammps) :: self lmp_get_natoms = lammps_get_natoms(self%handle) END FUNCTION lmp_get_natoms ! equivalent function to lammps_get_thermo - REAL (c_double) FUNCTION lmp_get_thermo(self,name) + REAL(c_double) FUNCTION lmp_get_thermo(self,name) CLASS(lammps), INTENT(IN) :: self CHARACTER(LEN=*) :: name TYPE(C_ptr) :: Cname @@ -724,7 +724,7 @@ CONTAINS REAL(c_double), INTENT(OUT), TARGET, OPTIONAL :: xy, yz, xz LOGICAL, INTENT(OUT), OPTIONAL :: pflags(3), boxflag INTEGER(c_int), TARGET :: C_pflags(3), C_boxflag - TYPE (c_ptr) :: ptr(7) + TYPE(c_ptr) :: ptr(7) ptr = c_null_ptr IF ( PRESENT(boxlo) ) ptr(1) = C_LOC(boxlo(1)) @@ -752,7 +752,7 @@ CONTAINS SUBROUTINE lmp_memory_usage(self,meminfo) CLASS(lammps), INTENT(IN) :: self INTEGER, PARAMETER :: MEMINFO_ELEM = 3 - REAL (c_double), DIMENSION(MEMINFO_ELEM), INTENT(OUT) :: meminfo + REAL(c_double), DIMENSION(MEMINFO_ELEM), INTENT(OUT) :: meminfo CALL lammps_memory_usage(self%handle,meminfo) END SUBROUTINE lmp_memory_usage @@ -765,7 +765,7 @@ CONTAINS END FUNCTION lmp_get_mpi_comm ! equivalent function to lammps_extract_setting - INTEGER (c_int) FUNCTION lmp_extract_setting(self, keyword) + INTEGER(c_int) FUNCTION lmp_extract_setting(self, keyword) CLASS(lammps), INTENT(IN) :: self CHARACTER(LEN=*), INTENT(IN) :: keyword TYPE(c_ptr) :: Ckeyword @@ -778,7 +778,7 @@ CONTAINS ! equivalent function to lammps_extract_global ! the assignment is actually overloaded so as to bind the pointers to ! lammps data based on the information available from LAMMPS - FUNCTION lmp_extract_global(self, name) RESULT (global_data) + FUNCTION lmp_extract_global(self, name) RESULT(global_data) CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: name TYPE(lammps_data) :: global_data @@ -849,7 +849,7 @@ CONTAINS ! equivalent function to lammps_extract_atom ! the assignment is actually overloaded so as to bind the pointers to ! lammps data based on the information available from LAMMPS - FUNCTION lmp_extract_atom (self, name) RESULT (peratom_data) + FUNCTION lmp_extract_atom(self, name) RESULT(peratom_data) CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: name TYPE(lammps_data) :: peratom_data @@ -916,7 +916,7 @@ CONTAINS ! equivalent function to lammps_extract_compute ! the assignment operator is overloaded so as to bind the pointers to ! lammps data based on the information available from LAMMPS - FUNCTION lmp_extract_compute (self, id, style, type) RESULT (compute_data) + FUNCTION lmp_extract_compute(self, id, style, type) RESULT(compute_data) CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: id INTEGER(c_int), INTENT(IN) :: style, type @@ -980,7 +980,7 @@ CONTAINS CALL lammps_free(Cid) END FUNCTION lmp_extract_compute - FUNCTION lmp_extract_fix(self, id, style, type, nrow, ncol) RESULT (fix_data) + FUNCTION lmp_extract_fix(self, id, style, type, nrow, ncol) RESULT(fix_data) CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: id INTEGER(c_int), INTENT(IN) :: style, type @@ -1079,7 +1079,7 @@ CONTAINS END FUNCTION lmp_extract_fix ! equivalent function to lammps_extract_variable - FUNCTION lmp_extract_variable(self, name, group) RESULT (variable_data) + FUNCTION lmp_extract_variable(self, name, group) RESULT(variable_data) CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: name CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: group @@ -1157,9 +1157,9 @@ CONTAINS END FUNCTION lmp_extract_variable ! equivalent function to lammps_set_variable - SUBROUTINE lmp_set_variable (self, name, str) + SUBROUTINE lmp_set_variable(self, name, str) CLASS(lammps), INTENT(IN) :: self - CHARACTER (LEN=*), INTENT(IN) :: name, str + CHARACTER(LEN=*), INTENT(IN) :: name, str INTEGER :: err TYPE(C_ptr) :: Cstr, Cname @@ -1183,7 +1183,7 @@ CONTAINS END FUNCTION lmp_version ! equivalent function to lammps_get_os_info - SUBROUTINE lmp_get_os_info (buffer) + SUBROUTINE lmp_get_os_info(buffer) CHARACTER(LEN=*) :: buffer INTEGER(c_int) :: buf_size CHARACTER(LEN=1,KIND=c_char), DIMENSION(LEN(buffer)), TARGET :: Cbuffer @@ -1193,7 +1193,7 @@ CONTAINS buffer = '' ptr = C_LOC(Cbuffer(1)) buf_size = LEN(buffer) - CALL lammps_get_os_info (ptr, buf_size) + CALL lammps_get_os_info(ptr, buf_size) DO i=1,buf_size IF ( Cbuffer(i) == C_NULL_CHAR ) EXIT buffer(i:i) = Cbuffer(i) @@ -1251,8 +1251,8 @@ CONTAINS ! equivalent function to lammps_config_has_package LOGICAL FUNCTION lmp_config_has_package(name) CHARACTER(LEN=*), INTENT(IN) :: name - INTEGER (c_int) :: has_package - TYPE (c_ptr) :: Cname + INTEGER(c_int) :: has_package + TYPE(c_ptr) :: Cname Cname = f2c_string(name) has_package = lammps_config_has_package(Cname) @@ -1261,7 +1261,7 @@ CONTAINS END FUNCTION lmp_config_has_package ! equivalent subroutine to lammps_config_package_name - SUBROUTINE lmp_config_package_name (idx, buffer) + SUBROUTINE lmp_config_package_name(idx, buffer) INTEGER, INTENT(IN) :: idx CHARACTER(LEN=*), INTENT(OUT) :: buffer INTEGER(c_int) :: Cidx, Csuccess @@ -1282,7 +1282,7 @@ CONTAINS END SUBROUTINE lmp_config_package_name ! equivalent function to Python routine .installed_packages() - SUBROUTINE lmp_installed_packages (package, length) + SUBROUTINE lmp_installed_packages(package, length) CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: package INTEGER, INTENT(IN), OPTIONAL :: length INTEGER, PARAMETER :: MAX_BUFFER_LENGTH = 31 @@ -1317,7 +1317,7 @@ CONTAINS END FUNCTION lmp_is_running ! equivalent function to lammps_force_timeout - SUBROUTINE lmp_force_timeout (self) + SUBROUTINE lmp_force_timeout(self) CLASS(lammps), INTENT(IN) :: self CALL lammps_force_timeout(self%handle) @@ -1365,7 +1365,7 @@ CONTAINS ! ---------------------------------------------------------------------- ! functions to assign user-space pointers to LAMMPS data ! ---------------------------------------------------------------------- - SUBROUTINE assign_int_to_lammps_data (lhs, rhs) + SUBROUTINE assign_int_to_lammps_data(lhs, rhs) INTEGER(c_int), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1376,7 +1376,7 @@ CONTAINS END IF END SUBROUTINE assign_int_to_lammps_data - SUBROUTINE assign_int64_to_lammps_data (lhs, rhs) + SUBROUTINE assign_int64_to_lammps_data(lhs, rhs) INTEGER(c_int64_t), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1387,7 +1387,7 @@ CONTAINS END IF END SUBROUTINE assign_int64_to_lammps_data - SUBROUTINE assign_intvec_to_lammps_data (lhs, rhs) + SUBROUTINE assign_intvec_to_lammps_data(lhs, rhs) INTEGER(c_int), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1398,7 +1398,7 @@ CONTAINS END IF END SUBROUTINE assign_intvec_to_lammps_data - SUBROUTINE assign_int64vec_to_lammps_data (lhs, rhs) + SUBROUTINE assign_int64vec_to_lammps_data(lhs, rhs) INTEGER(c_int64_t), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1409,7 +1409,7 @@ CONTAINS END IF END SUBROUTINE assign_int64vec_to_lammps_data - SUBROUTINE assign_double_to_lammps_data (lhs, rhs) + SUBROUTINE assign_double_to_lammps_data(lhs, rhs) REAL(c_double), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1420,7 +1420,7 @@ CONTAINS END IF END SUBROUTINE assign_double_to_lammps_data - SUBROUTINE assign_doublevec_to_lammps_data (lhs, rhs) + SUBROUTINE assign_doublevec_to_lammps_data(lhs, rhs) REAL(c_double), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1431,7 +1431,7 @@ CONTAINS END IF END SUBROUTINE assign_doublevec_to_lammps_data - SUBROUTINE assign_doublemat_to_lammps_data (lhs, rhs) + SUBROUTINE assign_doublemat_to_lammps_data(lhs, rhs) REAL(c_double), DIMENSION(:,:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1442,7 +1442,7 @@ CONTAINS END IF END SUBROUTINE assign_doublemat_to_lammps_data - SUBROUTINE assign_string_to_lammps_data (lhs, rhs) + SUBROUTINE assign_string_to_lammps_data(lhs, rhs) CHARACTER(LEN=*), INTENT(OUT) :: lhs CLASS(lammps_data), INTENT(IN) :: rhs @@ -1456,7 +1456,7 @@ CONTAINS ! ---------------------------------------------------------------------- ! functions to assign user-space pointers to LAMMPS *fix* data ! ---------------------------------------------------------------------- - SUBROUTINE assign_double_to_lammps_fix_data (lhs, rhs) + SUBROUTINE assign_double_to_lammps_fix_data(lhs, rhs) REAL(c_double), INTENT(OUT) :: lhs CLASS(lammps_fix_data), INTENT(IN) :: rhs @@ -1467,7 +1467,7 @@ CONTAINS END IF END SUBROUTINE assign_double_to_lammps_fix_data - SUBROUTINE assign_doublevec_to_lammps_fix_data (lhs, rhs) + SUBROUTINE assign_doublevec_to_lammps_fix_data(lhs, rhs) REAL(c_double), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_fix_data), INTENT(IN) :: rhs @@ -1478,7 +1478,7 @@ CONTAINS END IF END SUBROUTINE assign_doublevec_to_lammps_fix_data - SUBROUTINE assign_doublemat_to_lammps_fix_data (lhs, rhs) + SUBROUTINE assign_doublemat_to_lammps_fix_data(lhs, rhs) REAL(c_double), DIMENSION(:,:), INTENT(OUT), POINTER :: lhs CLASS(lammps_fix_data), INTENT(IN) :: rhs @@ -1492,7 +1492,7 @@ CONTAINS ! ---------------------------------------------------------------------- ! functions to assign user-space pointers to LAMMPS *variable* data ! ---------------------------------------------------------------------- - SUBROUTINE assign_double_to_lammps_variable_data (lhs, rhs) + SUBROUTINE assign_double_to_lammps_variable_data(lhs, rhs) REAL(c_double), INTENT(OUT) :: lhs CLASS(lammps_variable_data), INTENT(IN) :: rhs @@ -1503,7 +1503,7 @@ CONTAINS END IF END SUBROUTINE assign_double_to_lammps_variable_data - SUBROUTINE assign_doublevec_to_lammps_variable_data (lhs, rhs) + SUBROUTINE assign_doublevec_to_lammps_variable_data(lhs, rhs) REAL(c_double), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: lhs CLASS(lammps_variable_data), INTENT(IN) :: rhs @@ -1516,7 +1516,7 @@ CONTAINS END IF END SUBROUTINE assign_doublevec_to_lammps_variable_data - SUBROUTINE assign_string_to_lammps_variable_data (lhs, rhs) + SUBROUTINE assign_string_to_lammps_variable_data(lhs, rhs) CHARACTER(LEN=*), INTENT(OUT) :: lhs CLASS(lammps_variable_data), INTENT(IN) :: rhs @@ -1531,31 +1531,31 @@ CONTAINS ! Generic function to catch all errors in assignments of LAMMPS data to ! user-space variables/pointers ! ---------------------------------------------------------------------- - SUBROUTINE assignment_error (type1, str2) + SUBROUTINE assignment_error(type1, str2) CLASS(lammps_data_baseclass), INTENT(IN) :: type1 - CHARACTER (LEN=*), INTENT(IN) :: str2 - CHARACTER (LEN=:), ALLOCATABLE :: str1 + CHARACTER(LEN=*), INTENT(IN) :: str2 + CHARACTER(LEN=:), ALLOCATABLE :: str1 - SELECT CASE (type1%datatype) - CASE (DATA_INT) + SELECT CASE(type1%datatype) + CASE(DATA_INT) str1 = 'scalar int' - CASE (DATA_INT_1D) + CASE(DATA_INT_1D) str1 = 'vector of ints' - CASE (DATA_INT_2D) + CASE(DATA_INT_2D) str1 = 'matrix of ints' - CASE (DATA_INT64) + CASE(DATA_INT64) str1 = 'scalar long int' - CASE (DATA_INT64_1D) + CASE(DATA_INT64_1D) str1 = 'vector of long ints' - CASE (DATA_INT64_2D) + CASE(DATA_INT64_2D) str1 = 'matrix of long ints' - CASE (DATA_DOUBLE) + CASE(DATA_DOUBLE) str1 = 'scalar double' - CASE (DATA_DOUBLE_1D) + CASE(DATA_DOUBLE_1D) str1 = 'vector of doubles' - CASE (DATA_DOUBLE_2D) + CASE(DATA_DOUBLE_2D) str1 = 'matrix of doubles' - CASE (DATA_STRING) + CASE(DATA_STRING) str1 = 'string' CASE DEFAULT str1 = 'that type'