Update kim_init to use KIM::Collections::GetItemType() (6a5902ec) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+63 −43

Original line number	Diff line number	Diff line
		@@ -164,10 +164,26 @@ void KimInit::determine_model_type_and_units(char * model_name,
		KIM_TemperatureUnit temperatureUnit;
		KIM_TimeUnit timeUnit;
		int units_accepted;
		KIM_Model * kim_MO;
		KIM_Collections * kim_Coll;
		KIM_CollectionItemType itemType;

		int kim_error = KIM_Collections_Create(&kim_Coll);
		if (kim_error) {
		error->all(FLERR,"Unable to access KIM Collections to find Model.");
		}

		kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType);
		if (kim_error) {
		error->all(FLERR,"KIM Model name not found.");
		}
		KIM_Collections_Destroy(&kim_Coll);

		if (KIM_CollectionItemType_Equal(itemType,
		KIM_COLLECTION_ITEM_TYPE_portableModel))
		{
		get_kim_unit_names(user_units, lengthUnit, energyUnit,
		chargeUnit, temperatureUnit, timeUnit, error);
		KIM_Model * kim_MO;
		int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
		lengthUnit,
		energyUnit,
		@@ -178,7 +194,9 @@ void KimInit::determine_model_type_and_units(char * model_name,
		&units_accepted,
		&kim_MO);

		if (!kim_error) { // model is an MO
		if (kim_error)
		error->all(FLERR,"Unable to load KIM Simulator Model.");

		model_type = MO;
		KIM_Model_Destroy(&kim_MO);

		@@ -213,11 +231,12 @@ void KimInit::determine_model_type_and_units(char * model_name,
		error->all(FLERR,"KIM Model does not support the requested unit system");
		}
		}

		else if (KIM_CollectionItemType_Equal(
		itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) {
		KIM_SimulatorModel * kim_SM;
		kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM);
		if (kim_error)
		error->all(FLERR,"KIM model name not found");
		error->all(FLERR,"Unable to load KIM Simulator Model.");
		model_type = SM;

		int sim_fields;
		@@ -246,6 +265,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
		error->all(FLERR,mesg.c_str());
		}
		}
		}


		/* ---------------------------------------------------------------------- */

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