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Correct the KIM objects names to be consistent, and fix their white spaces

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This commit is contained in:
Yaser Afshar
2020-11-23 08:06:41 -06:00
parent 15ee87fc12
commit 519fbcbc01
1 changed files with 27 additions and 23 deletions
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50
src/KIM/kim_init.cpp
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@ -180,19 +180,19 @@ void KimInit::determine_model_type_and_units(char * model_name,
KIM_TemperatureUnit temperatureUnit;
KIM_TimeUnit timeUnit;
int units_accepted;
KIM_Collections * kim_Coll;
KIM_Collections * collections;
KIM_CollectionItemType itemType;
int kim_error = KIM_Collections_Create(&kim_Coll);
int kim_error = KIM_Collections_Create(&collections);
if (kim_error)
error->all(FLERR,"Unable to access KIM Collections to find Model");
auto logID = fmt::format("{}_Collections", comm->me);
KIM_Collections_SetLogID(kim_Coll, logID.c_str());
KIM_Collections_SetLogID(collections, logID.c_str());
kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType);
kim_error = KIM_Collections_GetItemType(collections, model_name, &itemType);
if (kim_error) error->all(FLERR,"KIM Model name not found");
KIM_Collections_Destroy(&kim_Coll);
KIM_Collections_Destroy(&collections);
if (KIM_CollectionItemType_Equal(itemType,
KIM_COLLECTION_ITEM_TYPE_portableModel)) {
@ -251,34 +251,35 @@ void KimInit::determine_model_type_and_units(char * model_name,
}
} else if (KIM_CollectionItemType_Equal(
itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) {
KIM_SimulatorModel * kim_SM;
kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM);
KIM_SimulatorModel * simulatorModel;
kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel);
if (kim_error)
error->all(FLERR,"Unable to load KIM Simulator Model");
model_type = SM;
logID = fmt::format("{}_SimulatorModel", comm->me);
KIM_SimulatorModel_SetLogID(kim_SM, logID.c_str());
KIM_SimulatorModel_SetLogID(simulatorModel, logID.c_str());
int sim_fields;
int sim_lines;
char const * sim_field;
char const * sim_value;
KIM_SimulatorModel_GetNumberOfSimulatorFields(kim_SM, &sim_fields);
KIM_SimulatorModel_CloseTemplateMap(kim_SM);
KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields);
KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
for (int i=0; i < sim_fields; ++i) {
KIM_SimulatorModel_GetSimulatorFieldMetadata(
kim_SM,i,&sim_lines,&sim_field);
simulatorModel, i, &sim_lines, &sim_field);
if (0 == strcmp(sim_field,"units")) {
KIM_SimulatorModel_GetSimulatorFieldLine(kim_SM,i,0,&sim_value);
KIM_SimulatorModel_GetSimulatorFieldLine(
simulatorModel, i, 0, &sim_value);
int len=strlen(sim_value)+1;
*model_units = new char[len];
strcpy(*model_units,sim_value);
break;
}
}
KIM_SimulatorModel_Destroy(&kim_SM);
KIM_SimulatorModel_Destroy(&simulatorModel);
if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model"
@ -309,7 +310,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
KIM_SimulatorModel * simulatorModel;
if (model_type == SM) {
int kim_error =
KIM_SimulatorModel_Create(model_name,&simulatorModel);
KIM_SimulatorModel_Create(model_name, &simulatorModel);
if (kim_error)
error->all(FLERR,"Unable to load KIM Simulator Model");
@ -318,7 +319,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
char const *sim_name, *sim_version;
KIM_SimulatorModel_GetSimulatorNameAndVersion(
simulatorModel,&sim_name, &sim_version);
simulatorModel, &sim_name, &sim_version);
if (0 != strcmp(sim_name,"LAMMPS"))
error->all(FLERR,"Incompatible KIM Simulator Model");
@ -478,26 +479,28 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
void KimInit::write_log_cite(char *model_name)
{
KIM_Collections * coll;
int err = KIM_Collections_Create(&coll);
KIM_Collections * collections;
int err = KIM_Collections_Create(&collections);
if (err) return;
auto logID = fmt::format("{}_Collections", comm->me);
KIM_Collections_SetLogID(coll, logID.c_str());
KIM_Collections_SetLogID(collections, logID.c_str());
int extent;
if (model_type == MO) {
err = KIM_Collections_CacheListOfItemMetadataFiles(
coll,KIM_COLLECTION_ITEM_TYPE_portableModel,model_name,&extent);
collections, KIM_COLLECTION_ITEM_TYPE_portableModel,
model_name,&extent);
} else if (model_type == SM) {
err = KIM_Collections_CacheListOfItemMetadataFiles(
coll,KIM_COLLECTION_ITEM_TYPE_simulatorModel,model_name,&extent);
collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel,
model_name, &extent);
} else {
error->all(FLERR,"Unknown model type");
}
if (err) {
KIM_Collections_Destroy(&coll);
KIM_Collections_Destroy(&collections);
return;
}
@ -506,7 +509,8 @@ void KimInit::write_log_cite(char *model_name)
int availableAsString;
char const * fileString;
err = KIM_Collections_GetItemMetadataFile(
coll,i,&fileName,nullptr,nullptr,&availableAsString,&fileString);
collections, i, &fileName, nullptr, nullptr,
&availableAsString, &fileString);
if (err) continue;
if (0 == strncmp("kimcite",fileName,7)) {
@ -514,5 +518,5 @@ void KimInit::write_log_cite(char *model_name)
}
}
KIM_Collections_Destroy(&coll);
KIM_Collections_Destroy(&collections);
}