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correctly check for supported species

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This commit is contained in:
Axel Kohlmeyer
2019-05-27 23:26:46 -04:00
parent 4619018ead
commit eb6287d2e8
1 changed files with 17 additions and 8 deletions
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25
src/KIM/kim_style.cpp
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@ -232,17 +232,26 @@ void KimStyle::do_defn(int narg, char **arg)
// validate species selection
int sim_num_species;
bool species_is_supported;
const std::string *sim_species;
simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
for (int i=0; i < sim_num_species; ++i) {
simulatorModel->GetSupportedSpecies(i, &sim_species);
strcpy(strbuf,atom_type_sym_list.c_str());
strword = strtok(strbuf," \t");
while (strword) {
if ((strcmp(strword,"NULL") != 0) && (strcmp(sim_species->c_str(),strword) != 0))
error->all(FLERR,"Species not supported by KIM Simulator Model");
strword = strtok(NULL," \t");
strcpy(strbuf,atom_type_sym_list.c_str());
strword = strtok(strbuf," \t");
while (strword) {
species_is_supported = false;
if (strcmp(strword,"NULL") == 0) continue;
for (int i=0; i < sim_num_species; ++i) {
simulatorModel->GetSupportedSpecies(i, &sim_species);
if (strcmp(sim_species->c_str(),strword) == 0)
species_is_supported = true;
}
if (!species_is_supported) {
std::string msg("Species '");
msg += strword;
msg += "' is not supported by this KIM Simulator Model";
error->all(FLERR,msg.c_str());
}
strword = strtok(NULL," \t");
}
delete[] strbuf;