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Merge branch 'lammps:develop' into fortran-tinkering

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This commit is contained in:
hammondkd
2022-08-19 08:52:30 -05:00
committed by GitHub
parent 9109ab17c4 1b979be939
commit 7a35ec3527
136 changed files with 1726 additions and 1386 deletions
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50
src/library.cpp
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@ -4761,43 +4761,19 @@ int lammps_has_id(void *handle, const char *category, const char *name) {
auto lmp = (LAMMPS *) handle;
if (strcmp(category,"compute") == 0) {
int ncompute = lmp->modify->ncompute;
Compute **compute = lmp->modify->compute;
for (int i=0; i < ncompute; ++i) {
if (strcmp(name,compute[i]->id) == 0) return 1;
}
if (lmp->modify->get_compute_by_id(name)) return 1;
} else if (strcmp(category,"dump") == 0) {
int ndump = lmp->output->ndump;
Dump **dump = lmp->output->dump;
for (int i=0; i < ndump; ++i) {
if (strcmp(name,dump[i]->id) == 0) return 1;
}
if (lmp->output->get_dump_by_id(name)) return 1;
} else if (strcmp(category,"fix") == 0) {
for (auto &ifix : lmp->modify->get_fix_list()) {
if (strcmp(name,ifix->id) == 0) return 1;
}
if (lmp->modify->get_fix_by_id(name)) return 1;
} else if (strcmp(category,"group") == 0) {
int ngroup = lmp->group->ngroup;
char **groups = lmp->group->names;
for (int i=0; i < ngroup; ++i) {
if (strcmp(groups[i],name) == 0) return 1;
}
if (lmp->group->find(name) >= 0) return 1;
} else if (strcmp(category,"molecule") == 0) {
int nmolecule = lmp->atom->nmolecule;
Molecule **molecule = lmp->atom->molecules;
for (int i=0; i < nmolecule; ++i) {
if (strcmp(name,molecule[i]->id) == 0) return 1;
}
if (lmp->atom->find_molecule(name) >= 0) return 1;
} else if (strcmp(category,"region") == 0) {
for (auto &reg : lmp->domain->get_region_list()) {
if (strcmp(name,reg->id) == 0) return 1;
}
if (lmp->domain->get_region_by_id(name)) return 1;
} else if (strcmp(category,"variable") == 0) {
int nvariable = lmp->input->variable->nvar;
char **varnames = lmp->input->variable->names;
for (int i=0; i < nvariable; ++i) {
if (strcmp(name,varnames[i]) == 0) return 1;
}
if (lmp->input->variable->find(name) >= 0) return 1;
}
return 0;
}
@ -4823,11 +4799,11 @@ categories.
int lammps_id_count(void *handle, const char *category) {
auto lmp = (LAMMPS *) handle;
if (strcmp(category,"compute") == 0) {
return lmp->modify->ncompute;
return lmp->modify->get_compute_list().size();
} else if (strcmp(category,"dump") == 0) {
return lmp->output->ndump;
return lmp->output->get_dump_list().size();
} else if (strcmp(category,"fix") == 0) {
return lmp->modify->nfix;
return lmp->modify->get_fix_list().size();
} else if (strcmp(category,"group") == 0) {
return lmp->group->ngroup;
} else if (strcmp(category,"molecule") == 0) {
@ -4865,6 +4841,7 @@ set to an empty string, otherwise 1.
*/
int lammps_id_name(void *handle, const char *category, int idx, char *buffer, int buf_size) {
auto lmp = (LAMMPS *) handle;
if (idx < 0) return 0;
if (strcmp(category,"compute") == 0) {
auto icompute = lmp->modify->get_compute_by_index(idx);
@ -4873,8 +4850,9 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in
return 1;
}
} else if (strcmp(category,"dump") == 0) {
if ((idx >=0) && (idx < lmp->output->ndump)) {
strncpy(buffer, lmp->output->dump[idx]->id, buf_size);
auto idump = lmp->output->get_dump_by_index(idx);
if (idump) {
strncpy(buffer, idump->id, buf_size);
return 1;
}
} else if (strcmp(category,"fix") == 0) {