Printing the mutable parameters of the KIM portable models (63cb88da) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+90 −13

Original line number	Original line	Diff line number	Diff line
	@@ -13,8 +13,9 @@

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	Contributing authors: Axel Kohlmeyer (Temple U),		Contributing authors: Axel Kohlmeyer (Temple U),
	Ryan S. Elliott (UMN)		Ryan S. Elliott (UMN),
	Ellad B. Tadmor (UMN)		Ellad B. Tadmor (UMN),
			Yaser Afshar (UMN)
	------------------------------------------------------------------------- */		------------------------------------------------------------------------- */

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	@@ -77,6 +78,14 @@ extern "C" {
	#include "KIM_SimulatorHeaders.h"		#include "KIM_SimulatorHeaders.h"
	}		}

			#ifdef SNUM
			#undef SNUM
			#endif

			#define SNUM(x) \
			static_cast<std::ostringstream const &>(std::ostringstream() \
			<< std::dec << x).str()

	using namespace LAMMPS_NS;		using namespace LAMMPS_NS;

	/* ---------------------------------------------------------------------- */		/* ---------------------------------------------------------------------- */
	@@ -98,11 +107,13 @@ void KimInit::command(int narg, char **arg)
	} else unit_conversion_mode = false;		} else unit_conversion_mode = false;

	char *model_units;		char *model_units;
	determine_model_type_and_units(model_name, user_units, &model_units);		KIM_Model *pkim = NULL;

			determine_model_type_and_units(model_name, user_units, &model_units, pkim);

	write_log_cite(model_name);		write_log_cite(model_name);

	do_init(model_name, user_units, model_units);		do_init(model_name, user_units, model_units, pkim);
	}		}


	@@ -156,7 +167,8 @@ void get_kim_unit_names(
	} // namespace		} // namespace
	void KimInit::determine_model_type_and_units(char * model_name,		void KimInit::determine_model_type_and_units(char * model_name,
	char * user_units,		char * user_units,
	char ** model_units)		char ** model_units,
			KIM_Model *&pkim)
	{		{
	KIM_LengthUnit lengthUnit;		KIM_LengthUnit lengthUnit;
	KIM_EnergyUnit energyUnit;		KIM_EnergyUnit energyUnit;
	@@ -183,7 +195,6 @@ void KimInit::determine_model_type_and_units(char * model_name,
	{		{
	get_kim_unit_names(user_units, lengthUnit, energyUnit,		get_kim_unit_names(user_units, lengthUnit, energyUnit,
	chargeUnit, temperatureUnit, timeUnit, error);		chargeUnit, temperatureUnit, timeUnit, error);
	KIM_Model * kim_MO;
	int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,		int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
	lengthUnit,		lengthUnit,
	energyUnit,		energyUnit,
	@@ -192,19 +203,19 @@ void KimInit::determine_model_type_and_units(char * model_name,
	timeUnit,		timeUnit,
	model_name,		model_name,
	&units_accepted,		&units_accepted,
	&kim_MO);		&pkim);

	if (kim_error)		if (kim_error)
	error->all(FLERR,"Unable to load KIM Simulator Model.");		error->all(FLERR,"Unable to load KIM Simulator Model.");

	model_type = MO;		model_type = MO;
	KIM_Model_Destroy(&kim_MO);

	if (units_accepted) {		if (units_accepted) {
	*model_units = new char[strlen(user_units)+1];		*model_units = new char[strlen(user_units)+1];
	strcpy(*model_units,user_units);		strcpy(*model_units,user_units);
	return;		return;
	} else if (unit_conversion_mode) {		} else if (unit_conversion_mode) {
			KIM_Model_Destroy(&pkim);
	int const num_systems = 5;		int const num_systems = 5;
	char const * const systems[num_systems]		char const * const systems[num_systems]
	= {"metal", "real", "si", "cgs", "electron"};		= {"metal", "real", "si", "cgs", "electron"};
	@@ -219,15 +230,17 @@ void KimInit::determine_model_type_and_units(char * model_name,
	timeUnit,		timeUnit,
	model_name,		model_name,
	&units_accepted,		&units_accepted,
	&kim_MO);		&pkim);
	KIM_Model_Destroy(&kim_MO);
	if (units_accepted) {		if (units_accepted) {
	*model_units = new char[strlen(systems[i])+1];		*model_units = new char[strlen(systems[i])+1];
	strcpy(*model_units,systems[i]);		strcpy(*model_units,systems[i]);
	return;		return;
	}		}
	} error->all(FLERR,"KIM Model does not support any lammps unit system");		KIM_Model_Destroy(&pkim);
			}
			error->all(FLERR,"KIM Model does not support any lammps unit system");
	} else {		} else {
			KIM_Model_Destroy(&pkim);
	error->all(FLERR,"KIM Model does not support the requested unit system");		error->all(FLERR,"KIM Model does not support the requested unit system");
	}		}
	}		}
	@@ -270,7 +283,7 @@ void KimInit::determine_model_type_and_units(char * model_name,

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

	void KimInit::do_init(char model_name, char user_units, char *model_units)		void KimInit::do_init(char model_name, char user_units, char model_units, KIM_Model &pkim)
	{		{
	// create storage proxy fix. delete existing fix, if needed.		// create storage proxy fix. delete existing fix, if needed.

	@@ -358,6 +371,68 @@ void KimInit::do_init(char model_name, char user_units, char *model_units)
	// reset template map.		// reset template map.
	KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);		KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);
	}		}
			else if (model_type == MO)
			{
			int numberOfParameters;
			KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters);

			std::string mesg = "\nThis model has ";
			if (numberOfParameters)
			{
			KIM_DataType kim_DataType;
			int extent;
			char const *str_name = NULL;
			char const *str_desc = NULL;

			mesg += SNUM(numberOfParameters);
			mesg += " mutable parameters. \n";

			int max_len(0);
			for (int i = 0; i < numberOfParameters; ++i)
			{
			KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,
			&extent, &str_name, &str_desc);
			max_len = MAX(max_len, strlen(str_name));
			}
			++max_len;
			mesg += "No. \| Parameter name ";
			for (int i = 18; i < max_len; ++i)
			mesg += " ";
			mesg += "\| data type \| extent\n";
			for (int i = 0; i < 8 + MAX(18, max_len); ++i)
			mesg += "-";
			mesg += "-----------------------\n";
			for (int i = 0; i < numberOfParameters; ++i)
			{
			KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,
			&extent, &str_name, &str_desc);
			mesg += SNUM(i+1);
			for (int j = SNUM(i+1).size(); j < 8; ++j)
			mesg += " ";
			mesg += "\| ";
			mesg += str_name;
			for (int j = strlen(str_name) + 1; j < MAX(18, strlen(str_name) + 1); ++j)
			mesg += " ";
			mesg += "\| \"";
			mesg += KIM_DataType_ToString(kim_DataType);
			if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer))
			mesg += "\" \| ";
			else
			mesg += "\" \| ";
			mesg += SNUM(extent);
			mesg += "\n";
			}
			}
			else
			mesg += "No mutable parameters. \n";

			KIM_Model_Destroy(&pkim);

			if (comm->me == 0)
			{
			input->write_echo(mesg.c_str());
			}
			}

	// End output to log file		// End output to log file
	kim_init_log_delimiter("end");		kim_init_log_delimiter("end");
	@@ -366,7 +441,7 @@ void KimInit::do_init(char model_name, char user_units, char *model_units)

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

	void KimInit::kim_init_log_delimiter(std::string const begin_end) const		void KimInit::kim_init_log_delimiter(std::string const &begin_end) const
	{		{
	if (comm->me == 0) {		if (comm->me == 0) {
	std::string mesg;		std::string mesg;
	@@ -506,3 +581,5 @@ void KimInit::write_log_cite(char * model_name)

	KIM_Collections_Destroy(&coll);		KIM_Collections_Destroy(&coll);
	}		}

			#undef SNUM

src/KIM/kim_init.h

+9 −5

Original line number	Original line	Diff line number	Diff line
	@@ -13,8 +13,9 @@

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	Contributing authors: Axel Kohlmeyer (Temple U),		Contributing authors: Axel Kohlmeyer (Temple U),
	Ryan S. Elliott (UMN)		Ryan S. Elliott (UMN),
	Ellad B. Tadmor (UMN)		Ellad B. Tadmor (UMN),
			Yaser Afshar (UMN)
	------------------------------------------------------------------------- */		------------------------------------------------------------------------- */

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	@@ -67,6 +68,9 @@ CommandStyle(kim_init,KimInit)
	#include "pointers.h"		#include "pointers.h"
	#include <string>		#include <string>

			// Forward declaration.
			class KIM_Model;

	namespace LAMMPS_NS {		namespace LAMMPS_NS {

	class KimInit : protected Pointers {		class KimInit : protected Pointers {
	@@ -78,11 +82,11 @@ class KimInit : protected Pointers {
	model_type_enum model_type;		model_type_enum model_type;
	bool unit_conversion_mode;		bool unit_conversion_mode;

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

	}		}

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