From bb8e953fb5137663a2c5af46bf4e6d410f9ee680 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 25 Apr 2022 15:43:08 -0600 Subject: [PATCH 1/5] add support for wildcards in variable vectors --- doc/src/fix_ave_correlate.rst | 30 ++++++++---- doc/src/fix_ave_histo.rst | 49 ++++++++++++------- doc/src/fix_ave_time.rst | 31 ++++++++---- doc/src/thermo_style.rst | 31 +++++++----- .../ELASTIC_T/BORN_MATRIX/Silicon/output.in | 3 +- src/utils.cpp | 28 +++++++++-- 6 files changed, 117 insertions(+), 55 deletions(-) diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst index 23086d465f..d2e9599374 100644 --- a/doc/src/fix_ave_correlate.rst +++ b/doc/src/fix_ave_correlate.rst @@ -25,7 +25,7 @@ Syntax f_ID = global scalar calculated by a fix with ID f_ID[I] = Ith component of global vector calculated by a fix with ID, I can include wildcard (see below) v_name = global value calculated by an equal-style variable with name - v_name[I] = Ith component of a vector-style variable with name + v_name[I] = Ith component of a vector-style variable with name, I can include wildcard (see below) * zero or more keyword/arg pairs may be appended * keyword = *type* or *ave* or *start* or *prefactor* or *file* or *overwrite* or *title1* or *title2* or *title3* @@ -105,15 +105,17 @@ individual fixes for info on which ones produce such values. ones that can be used with this fix. Variables of style *atom* cannot be used, since they produce per-atom values. -Note that for values from a compute or fix, the bracketed index I can -be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the size of the vector (for *mode* = scalar) or the -number of columns in the array (for *mode* = vector), then an asterisk -with no numeric values means all indices from 1 to N. A leading -asterisk means all indices from 1 to n (inclusive). A trailing -asterisk means all indices from n to N (inclusive). A middle asterisk -means all indices from m to n (inclusive). +---------- + +For input values from a compute or fix or variable , the bracketed +index I can be specified using a wildcard asterisk with the index to +effectively specify multiple values. This takes the form "\*" or +"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = +scalar) or the number of columns in the array (for *mode* = vector), +then an asterisk with no numeric values means all indices from 1 to N. +A leading asterisk means all indices from 1 to n (inclusive). A +trailing asterisk means all indices from n to N (inclusive). A middle +asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector had been listed one by one. E.g. these 2 fix ave/correlate @@ -128,6 +130,14 @@ values. c_myPress[1] c_myPress[2] c_myPress[3] & c_myPress[4] c_myPress[5] c_myPress[6] +.. note:: + + For a vector-style variable, only the wildcard forms "\*n" or + "m\*n" are allowed. You must specify the upper bound, because + vector-style variable lengths are not determined until the variable + is evaluated. If n is specified larger than the vector length + turns out to be, zeroes are output for missing vector values. + ---------- The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index 05c63a6faf..3cd1bdf4db 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -32,7 +32,7 @@ Syntax f_ID = scalar or vector calculated by a fix with ID f_ID[I] = Ith component of vector or Ith column of array calculated by a fix with ID, I can include wildcard (see below) v_name = value(s) calculated by an equal-style or vector-style or atom-style variable with name - v_name[I] = value calculated by a vector-style variable with name + v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below) * zero or more keyword/arg pairs may be appended * keyword = *mode* or *file* or *ave* or *start* or *beyond* or *overwrite* or *title1* or *title2* or *title3* @@ -120,15 +120,27 @@ If *mode* = vector, then the input values must be vectors, or arrays with a bracketed term appended, indicating the Ith column of the array is used. -Note that for values from a compute or fix, the bracketed index I can -be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the size of the vector (for *mode* = scalar) or the -number of columns in the array (for *mode* = vector), then an asterisk -with no numeric values means all indices from 1 to N. A leading -asterisk means all indices from 1 to n (inclusive). A trailing -asterisk means all indices from n to N (inclusive). A middle asterisk -means all indices from m to n (inclusive). +If the fix ave/histo/weight command is used, exactly two values must +be specified. If the values are vectors, they must be the same +length. The first value (a scalar or vector) is what is histogrammed +into bins, in the same manner the fix ave/histo command operates. The +second value (a scalar or vector) is used as a "weight". This means +that instead of each value tallying a "1" to its bin, the +corresponding weight is tallied. E.g. The Nth entry (weight) in the +second vector is tallied to the bin corresponding to the Nth entry in +the first vector. + +---------- + +For input values from a compute or fix or variable, the bracketed +index I can be specified using a wildcard asterisk with the index to +effectively specify multiple values. This takes the form "\*" or +"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = +scalar) or the number of columns in the array (for *mode* = vector), +then an asterisk with no numeric values means all indices from 1 to N. +A leading asterisk means all indices from 1 to n (inclusive). A +trailing asterisk means all indices from n to N (inclusive). A middle +asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector or columns of the array had been listed one by one. E.g. these @@ -141,15 +153,14 @@ vector or columns of the array had been listed one by one. E.g. these fix 1 all ave/histo 100 1 100 -10.0 10.0 100 c_myCOM[*] file tmp1.com mode vector fix 2 all ave/histo 100 1 100 -10.0 10.0 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector -If the fix ave/histo/weight command is used, exactly two values must -be specified. If the values are vectors, they must be the same -length. The first value (a scalar or vector) is what is histogrammed -into bins, in the same manner the fix ave/histo command operates. The -second value (a scalar or vector) is used as a "weight". This means -that instead of each value tallying a "1" to its bin, the -corresponding weight is tallied. E.g. The Nth entry (weight) in the -second vector is tallied to the bin corresponding to the Nth entry in -the first vector. +.. note:: + + For a vector-style variable, only the wildcard forms "\*n" or + "m\*n" are allowed. You must specify the upper bound, because + vector-style variable lengths are not determined until the variable + is evaluated. If n is specified larger than the vector length"\*n" + or "n\*" or "m\*n". turns out to be, zeroes are output for missing + vector values. ---------- diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index dfa385ea46..f2d634ca75 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -25,7 +25,7 @@ Syntax f_ID = global scalar or vector calculated by a fix with ID f_ID[I] = Ith component of global vector or Ith column of global array calculated by a fix with ID, I can include wildcard (see below) v_name = value(s) calculated by an equal-style or vector-style variable with name - v_name[I] = value calculated by a vector-style variable with name + v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below) * zero or more keyword/arg pairs may be appended * keyword = *mode* or *file* or *ave* or *start* or *off* or *overwrite* or *title1* or *title2* or *title3* @@ -113,15 +113,17 @@ with a bracketed term appended, indicating the Ith column of the array is used. All vectors must be the same length, which is the length of the vector or number of rows in the array. -Note that for values from a compute or fix, the bracketed index I can -be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the size of the vector (for *mode* = scalar) or the -number of columns in the array (for *mode* = vector), then an asterisk -with no numeric values means all indices from 1 to N. A leading -asterisk means all indices from 1 to n (inclusive). A trailing -asterisk means all indices from n to N (inclusive). A middle asterisk -means all indices from m to n (inclusive). +---------- + +For input values from a compute or fix or variable, the bracketed +index I can be specified using a wildcard asterisk with the index to +effectively specify multiple values. This takes the form "\*" or +"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = +scalar) or the number of columns in the array (for *mode* = vector), +then an asterisk with no numeric values means all indices from 1 to N. +A leading asterisk means all indices from 1 to n (inclusive). A +trailing asterisk means all indices from n to N (inclusive). A middle +asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector or columns of the array had been listed one by one. E.g. these @@ -134,6 +136,15 @@ with 3 columns, each of length 50: fix 1 all ave/time 100 1 100 c_myRDF[*] file tmp1.rdf mode vector fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector +.. note:: + + For a vector-style variable, only the wildcard forms "\*n" or + "m\*n" are allowed. You must specify the upper bound, because + vector-style variable lengths are not determined until the variable + is evaluated. If n is specified larger than the vector length"\*n" + or "n\*" or "m\*n". turns out to be, zeroes are output for missing + vector values. + ---------- The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst index 5d63ed81b6..38f832ba98 100644 --- a/doc/src/thermo_style.rst +++ b/doc/src/thermo_style.rst @@ -85,7 +85,7 @@ Syntax f_ID[I] = Ith component of global vector calculated by a fix with ID, I can include wildcard (see below) f_ID[I][J] = I,J component of global array calculated by a fix with ID v_name = value calculated by an equal-style variable with name - v_name[I] = value calculated by a vector-style variable with name + v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below) Examples """""""" @@ -348,16 +348,16 @@ dimensions *lx*, *ly*, *lz*, *yz*, *xz*, *xy*\ . ---------- -For output values from a compute or fix, the bracketed index I used to -index a vector, as in *c_ID[I]* or *f_ID[I]*, can be specified -using a wildcard asterisk with the index to effectively specify -multiple values. This takes the form "\*" or "\*n" or "n\*" or "m\*n". -If N = the size of the vector (for *mode* = scalar) or the number of -columns in the array (for *mode* = vector), then an asterisk with no -numeric values means all indices from 1 to N. A leading asterisk -means all indices from 1 to n (inclusive). A trailing asterisk means -all indices from n to N (inclusive). A middle asterisk means all -indices from m to n (inclusive). +For output values from a compute or fix or variable, the bracketed +index I used to index a vector, as in *c_ID[I]* or *f_ID[I]* or +*v_name[I]*, can be specified using a wildcard asterisk with the index +to effectively specify multiple values. This takes the form "\*" or +"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = +scalar) or the number of columns in the array (for *mode* = vector), +then an asterisk with no numeric values means all indices from 1 to N. +A leading asterisk means all indices from 1 to n (inclusive). A +trailing asterisk means all indices from n to N (inclusive). A middle +asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector had been listed one by one. E.g. these 2 thermo_style commands @@ -372,6 +372,15 @@ creates a global vector with 6 values. c_myTemp[1] c_myTemp[2] c_myTemp[3] & c_myTemp[4] c_myTemp[5] c_myTemp[6] + +.. note:: + + For a vector-style variable, only the wildcard forms "\*n" or + "m\*n" are allowed. You must specify the upper bound, because + vector-style variable lengths are not determined until the variable + is evaluated. If n is specified larger than the vector length + turns out to be, zeroes are output for missing vector values. + ---------- The *c_ID* and *c_ID[I]* and *c_ID[I][J]* keywords allow global values diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/output.in b/examples/ELASTIC_T/BORN_MATRIX/Silicon/output.in index d6a89cff6a..05e007fab6 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/output.in +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/output.in @@ -136,5 +136,6 @@ variable C46 equal v_F46+v_B[20] variable C56 equal v_F56+v_B[21] thermo ${nthermo} -thermo_style custom step temp pe press density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[1] v_B[2] v_B[3] v_B[4] v_B[5] v_B[6] v_B[7] v_B[8] v_B[12] +thermo_style custom step temp pe press density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[*8] v_B[12] + thermo_modify norm no diff --git a/src/utils.cpp b/src/utils.cpp index 3bc8c761c6..690bb10b2b 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -19,11 +19,13 @@ #include "error.h" #include "fix.h" #include "fmt/chrono.h" +#include "input.h" #include "memory.h" #include "modify.h" #include "text_file_reader.h" #include "universe.h" #include "update.h" +#include "variable.h" #include #include @@ -631,7 +633,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod // match compute, fix, or custom property array reference with a '*' wildcard // number range in the first pair of square brackets - if (strmatch(word, "^[cf]_\\w+\\[\\d*\\*\\d*\\]") || + if (strmatch(word, "^[cfv]_\\w+\\[\\d*\\*\\d*\\]") || strmatch(word, "^[id]2_\\w+\\[\\d*\\*\\d*\\]")) { // split off the compute/fix/property ID, the wildcard and trailing text @@ -669,7 +671,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod } } - // fix + // fix } else if (word[0] == 'f') { auto fix = lmp->modify->get_fix_by_id(id); @@ -692,8 +694,25 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod } } - // only match custom array reference with a '*' wildcard - // number range in the first pair of square brackets + // vector variable + + } else if (word[0] == 'v') { + int index = lmp->input->variable->find(id.c_str()); + + // check for global vector/array, peratom array, local array + + if (index >= 0) { + if (mode == 0 && lmp->input->variable->vectorstyle(index)) { + utils::bounds(file, line, wc, 1, MAXSMALLINT, nlo, nhi, lmp->error); + if (nhi < MAXSMALLINT) { + nmax = nhi; + expandflag = 1; + } + } + } + + // only match custom array reference with a '*' wildcard + // number range in the first pair of square brackets } else if ((word[0] == 'i') || (word[0] == 'd')) { int flag, cols; @@ -716,6 +735,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod if (expandflag) { // expand wild card string to nlo/nhi numbers + utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error); if (newarg + nhi - nlo + 1 > maxarg) { From 65978c33b604eb5a4a21a5847a4ca5a9ec2b2e86 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 25 Apr 2022 16:06:52 -0600 Subject: [PATCH 2/5] 2 more doc pages --- doc/src/fix_ave_histo.rst | 10 +++++----- doc/src/fix_ave_time.rst | 19 +++++++++++-------- 2 files changed, 16 insertions(+), 13 deletions(-) diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index 3cd1bdf4db..5d36a372c3 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -144,8 +144,9 @@ asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector or columns of the array had been listed one by one. E.g. these -2 fix ave/histo commands are equivalent, since the :doc:`compute com/chunk ` command creates a global array with -3 columns: +2 fix ave/histo commands are equivalent, since the :doc:`compute +com/chunk ` command creates a global array with 3 +columns: .. code-block:: LAMMPS @@ -158,9 +159,8 @@ vector or columns of the array had been listed one by one. E.g. these For a vector-style variable, only the wildcard forms "\*n" or "m\*n" are allowed. You must specify the upper bound, because vector-style variable lengths are not determined until the variable - is evaluated. If n is specified larger than the vector length"\*n" - or "n\*" or "m\*n". turns out to be, zeroes are output for missing - vector values. + is evaluated. If n is specified larger than the vector length + turns out to be, zeroes are output for missing vector values. ---------- diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index f2d634ca75..2836e11fd0 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -127,8 +127,9 @@ asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector or columns of the array had been listed one by one. E.g. these -2 fix ave/time commands are equivalent, since the :doc:`compute rdf ` command creates, in this case, a global array -with 3 columns, each of length 50: +2 fix ave/time commands are equivalent, since the :doc:`compute rdf +` command creates, in this case, a global array with 3 +columns, each of length 50: .. code-block:: LAMMPS @@ -141,9 +142,8 @@ with 3 columns, each of length 50: For a vector-style variable, only the wildcard forms "\*n" or "m\*n" are allowed. You must specify the upper bound, because vector-style variable lengths are not determined until the variable - is evaluated. If n is specified larger than the vector length"\*n" - or "n\*" or "m\*n". turns out to be, zeroes are output for missing - vector values. + is evaluated. If n is specified larger than the vector length + turns out to be, zeroes are output for missing vector values. ---------- @@ -180,9 +180,12 @@ asterisk to effectively specify multiple values. Note that there is a :doc:`compute reduce ` command which can sum per-atom quantities into a global scalar or vector which can thus be accessed by fix ave/time. Or it can be a compute defined -not in your input script, but by :doc:`thermodynamic output ` or other fixes such as :doc:`fix nvt ` or :doc:`fix temp/rescale `. See -the doc pages for these commands which give the IDs of these computes. -Users can also write code for their own compute styles and :doc:`add them to LAMMPS `. +not in your input script, but by :doc:`thermodynamic output +` or other fixes such as :doc:`fix nvt ` or +:doc:`fix temp/rescale `. See the doc pages for +these commands which give the IDs of these computes. Users can also +write code for their own compute styles and :doc:`add them to LAMMPS +`. If a value begins with "f\_", a fix ID must follow which has been previously defined in the input script. If *mode* = scalar, then if From e7a9073ccda9f821b5f4d27fe75decf8bb3a32d5 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 25 Apr 2022 17:01:15 -0600 Subject: [PATCH 3/5] remove discussion of mode --- doc/src/thermo_style.rst | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst index 38f832ba98..a5a8935dc4 100644 --- a/doc/src/thermo_style.rst +++ b/doc/src/thermo_style.rst @@ -352,10 +352,9 @@ For output values from a compute or fix or variable, the bracketed index I used to index a vector, as in *c_ID[I]* or *f_ID[I]* or *v_name[I]*, can be specified using a wildcard asterisk with the index to effectively specify multiple values. This takes the form "\*" or -"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = -scalar) or the number of columns in the array (for *mode* = vector), -then an asterisk with no numeric values means all indices from 1 to N. -A leading asterisk means all indices from 1 to n (inclusive). A +"\*n" or "n\*" or "m\*n". If N = the size of the vector, then an +asterisk with no numeric values means all indices from 1 to N. A +leading asterisk means all indices from 1 to n (inclusive). A trailing asterisk means all indices from n to N (inclusive). A middle asterisk means all indices from m to n (inclusive). From fdb7dfdea7a95da2967bbe2bf118141d249ceb03 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 25 Apr 2022 17:04:04 -0600 Subject: [PATCH 4/5] also remove mode from fix ave/correlate --- doc/src/fix_ave_correlate.rst | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst index d2e9599374..6653b91d91 100644 --- a/doc/src/fix_ave_correlate.rst +++ b/doc/src/fix_ave_correlate.rst @@ -110,17 +110,16 @@ be used, since they produce per-atom values. For input values from a compute or fix or variable , the bracketed index I can be specified using a wildcard asterisk with the index to effectively specify multiple values. This takes the form "\*" or -"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = -scalar) or the number of columns in the array (for *mode* = vector), -then an asterisk with no numeric values means all indices from 1 to N. -A leading asterisk means all indices from 1 to n (inclusive). A +"\*n" or "n\*" or "m\*n". If N = the size of the vector, then an +asterisk with no numeric values means all indices from 1 to N. A +leading asterisk means all indices from 1 to n (inclusive). A trailing asterisk means all indices from n to N (inclusive). A middle asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the vector had been listed one by one. E.g. these 2 fix ave/correlate -commands are equivalent, since the :doc:`compute pressure ` command creates a global vector with 6 -values. +commands are equivalent, since the :doc:`compute pressure +` command creates a global vector with 6 values. .. code-block:: LAMMPS From d8e98cb99db77d4d3b33d610ce4a587ef0caef57 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Apr 2022 17:53:47 -0400 Subject: [PATCH 5/5] make tests more complex and add vector variable expansion --- unittest/cplusplus/test_advanced_utils.cpp | 103 +++++++++++++++------ 1 file changed, 73 insertions(+), 30 deletions(-) diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp index ee39f67f34..46da2d5d4b 100644 --- a/unittest/cplusplus/test_advanced_utils.cpp +++ b/unittest/cplusplus/test_advanced_utils.cpp @@ -125,55 +125,98 @@ TEST_F(Advanced_utils, expand_args) char **args, **earg; constexpr int oarg = 9; - args = new char *[oarg]; - args[0] = utils::strdup("v_step"); - args[1] = utils::strdup("c_temp"); - args[2] = utils::strdup("f_1[2*]"); - args[3] = utils::strdup("c_temp[2*4]"); - args[4] = utils::strdup("v_temp[*4]"); - args[5] = utils::strdup("c_rdf[*]"); - args[6] = utils::strdup("c_rdf[1][*]"); - args[7] = utils::strdup("c_rdf[*][2]"); - args[8] = utils::strdup("c_rdf[*][*]"); + args = new char *[oarg]; + args[0] = utils::strdup("v_step"); + args[1] = utils::strdup("c_temp"); + args[2] = utils::strdup("f_1[*]"); + args[3] = utils::strdup("c_temp[2*4]"); + args[4] = utils::strdup("v_temp[*4]"); + args[5] = utils::strdup("c_gofr[3*]"); + args[6] = utils::strdup("c_gofr[1][*]"); + args[7] = utils::strdup("c_gofr[*2][2]"); + args[8] = utils::strdup("c_gofr[*][*]"); auto narg = utils::expand_args(FLERR, oarg, args, 0, earg, lmp); - EXPECT_EQ(narg, 12); + EXPECT_EQ(narg, 16); EXPECT_STREQ(earg[0], "v_step"); EXPECT_STREQ(earg[1], "c_temp"); - EXPECT_STREQ(earg[2], "f_1[2]"); - EXPECT_STREQ(earg[3], "f_1[3]"); - EXPECT_STREQ(earg[4], "c_temp[2]"); - EXPECT_STREQ(earg[5], "c_temp[3]"); - EXPECT_STREQ(earg[6], "c_temp[4]"); - EXPECT_STREQ(earg[7], "v_temp[*4]"); - EXPECT_STREQ(earg[8], "c_rdf[*]"); - EXPECT_STREQ(earg[9], "c_rdf[1][*]"); - EXPECT_STREQ(earg[10], "c_rdf[*][2]"); - EXPECT_STREQ(earg[11], "c_rdf[*][*]"); + EXPECT_STREQ(earg[2], "f_1[1]"); + EXPECT_STREQ(earg[3], "f_1[2]"); + EXPECT_STREQ(earg[4], "f_1[3]"); + EXPECT_STREQ(earg[5], "c_temp[2]"); + EXPECT_STREQ(earg[6], "c_temp[3]"); + EXPECT_STREQ(earg[7], "c_temp[4]"); + EXPECT_STREQ(earg[8], "v_temp[1]"); + EXPECT_STREQ(earg[9], "v_temp[2]"); + EXPECT_STREQ(earg[10], "v_temp[3]"); + EXPECT_STREQ(earg[11], "v_temp[4]"); + EXPECT_STREQ(earg[12], "c_gofr[3*]"); + EXPECT_STREQ(earg[13], "c_gofr[1][*]"); + EXPECT_STREQ(earg[14], "c_gofr[*2][2]"); + EXPECT_STREQ(earg[15], "c_gofr[*][*]"); for (int i = 0; i < narg; ++i) delete[] earg[i]; lmp->memory->sfree(earg); narg = utils::expand_args(FLERR, oarg, args, 1, earg, lmp); - EXPECT_EQ(narg, oarg); + EXPECT_EQ(narg, 16); EXPECT_NE(args, earg); EXPECT_STREQ(earg[0], "v_step"); EXPECT_STREQ(earg[1], "c_temp"); - EXPECT_STREQ(earg[2], "f_1[2*]"); + EXPECT_STREQ(earg[2], "f_1[*]"); EXPECT_STREQ(earg[3], "c_temp[2*4]"); EXPECT_STREQ(earg[4], "v_temp[*4]"); - EXPECT_STREQ(earg[5], "c_rdf[*]"); - EXPECT_STREQ(earg[6], "c_rdf[1][*]"); - EXPECT_STREQ(earg[7], "c_rdf[*][2]"); - EXPECT_STREQ(earg[8], "c_rdf[*][*]"); + EXPECT_STREQ(earg[5], "c_gofr[3]"); + EXPECT_STREQ(earg[6], "c_gofr[4]"); + EXPECT_STREQ(earg[7], "c_gofr[5]"); + EXPECT_STREQ(earg[8], "c_gofr[1][*]"); + EXPECT_STREQ(earg[9], "c_gofr[1][2]"); + EXPECT_STREQ(earg[10], "c_gofr[2][2]"); + EXPECT_STREQ(earg[11], "c_gofr[1][*]"); + EXPECT_STREQ(earg[12], "c_gofr[2][*]"); + EXPECT_STREQ(earg[13], "c_gofr[3][*]"); + EXPECT_STREQ(earg[14], "c_gofr[4][*]"); + EXPECT_STREQ(earg[15], "c_gofr[5][*]"); - for (int i = 0; i < oarg; ++i) - delete[] args[i]; - delete[] args; for (int i = 0; i < narg; ++i) delete[] earg[i]; lmp->memory->sfree(earg); + + args[3][9] = '9'; + TEST_FAILURE("ERROR: Numeric index 9 is out of bounds \\(1-6\\).*", + utils::expand_args(FLERR, oarg, args, 0, earg, lmp);); + + args[3][9] = '4'; + args[5][7] = '9'; + TEST_FAILURE("ERROR: Numeric index 9 is out of bounds \\(1-5\\).*", + utils::expand_args(FLERR, oarg, args, 1, earg, lmp);); + + args[5][7] = '3'; + delete[] args[4]; + args[4] = utils::strdup("v_temp[2*]"); + narg = utils::expand_args(FLERR, oarg, args, 0, earg, lmp); + EXPECT_EQ(narg, 13); + EXPECT_STREQ(earg[0], "v_step"); + EXPECT_STREQ(earg[1], "c_temp"); + EXPECT_STREQ(earg[2], "f_1[1]"); + EXPECT_STREQ(earg[3], "f_1[2]"); + EXPECT_STREQ(earg[4], "f_1[3]"); + EXPECT_STREQ(earg[5], "c_temp[2]"); + EXPECT_STREQ(earg[6], "c_temp[3]"); + EXPECT_STREQ(earg[7], "c_temp[4]"); + EXPECT_STREQ(earg[8], "v_temp[2*]"); + EXPECT_STREQ(earg[9], "c_gofr[3*]"); + EXPECT_STREQ(earg[10], "c_gofr[1][*]"); + EXPECT_STREQ(earg[11], "c_gofr[*2][2]"); + EXPECT_STREQ(earg[12], "c_gofr[*][*]"); + + for (int i = 0; i < narg; ++i) + delete[] earg[i]; + lmp->memory->sfree(earg); + for (int i = 0; i < oarg; ++i) + delete[] args[i]; + delete[] args; } } // namespace LAMMPS_NS