Added support for log.cite to kim_init (00d820dc) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+52 −0

Original line number	Diff line number	Diff line
		@@ -69,6 +69,7 @@
		#include "universe.h"
		#include "input.h"
		#include "variable.h"
		#include "citeme.h"
		#include "fix_store_kim.h"
		#include "kim_units.h"

		@@ -99,6 +100,8 @@ void KimInit::command(int narg, char **arg)
		char *model_units;
		determine_model_type_and_units(model_name, user_units, &model_units);

		write_log_cite(model_name);

		do_init(model_name, user_units, model_units);
		}

		@@ -441,3 +444,52 @@ void KimInit::do_variables(char user_units, char model_units)
		if ((logfile) && (input->echo_log)) fputs("#\n",logfile);
		}
		}

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

		void KimInit::write_log_cite(char * model_name)
		{
		KIM_Collections * coll;
		int err = KIM_Collections_Create(&coll);
		if (err) return;

		int extent;
		if (model_type == MO)
		{
		err = KIM_Collections_CacheListOfItemMetadataFiles(
		coll,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);
		}
		else
		{
		error->all(FLERR,"Unknown model type.");
		}

		if (err)
		{
		KIM_Collections_Destroy(&coll);
		return;
		}

		for (int i = 0; i < extent;++i)
		{
		char const * fileName;
		int availableAsString;
		char const * fileString;
		err = KIM_Collections_GetItemMetadataFile(
		coll,i,&fileName,NULL,NULL,&availableAsString,&fileString);
		if (err) continue;

		if (0 == strncmp("kimcite-",fileName,8))
		{
		if (lmp->citeme) lmp->citeme->add(fileString);
		break;
		}
		}

		KIM_Collections_Destroy(&coll);
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -78,6 +78,7 @@ class KimInit : protected Pointers {
		bool unit_conversion_mode;

		void determine_model_type_and_units(char , char , char **);
		void write_log_cite(char *);
		void do_init(char , char , char *);
		void do_variables(char, char);
		void kim_init_log_delimiter(std::string const begin_end) const;