Merge pull request #2148 from akohlmey/kim-echo-log-refactor (96a6afd4) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+24 −68

Original line number	Diff line number	Diff line
		@@ -74,6 +74,7 @@
		#include "variable.h"
		#include "citeme.h"
		#include "utils.h"
		#include "fmt/format.h"

		extern "C" {
		#include "KIM_SimulatorHeaders.h"
		@@ -303,7 +304,7 @@ void KimInit::do_init(char model_name, char user_units, char *model_units, KIM
		fix_store->setptr("model_units", (void *) model_units);

		// Begin output to log file
		kim_init_log_delimiter("begin");
		input->write_echo("#=== BEGIN kim-init ==========================================\n");

		int kimerror;
		KIM_SimulatorModel * simulatorModel;
		@@ -423,37 +424,14 @@ void KimInit::do_init(char model_name, char user_units, char *model_units, KIM
		mesg += "\n";
		}
		}
		else
		mesg += "No mutable parameters. \n";
		else mesg += "No mutable parameters. \n";

		KIM_Model_Destroy(&pkim);

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

		// End output to log file
		kim_init_log_delimiter("end");

		}

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

		void KimInit::kim_init_log_delimiter(std::string const &begin_end) const
		{
		if (comm->me == 0) {
		std::string mesg;
		if (begin_end == "begin")
		mesg =
		"#=== BEGIN kim-init ==========================================\n";
		else if (begin_end == "end")
		mesg =
		"#=== END kim-init ============================================\n\n";

		input->write_echo(mesg.c_str());
		}
		input->write_echo("#=== END kim-init ============================================\n\n");
		}

		/* ---------------------------------------------------------------------- */
		@@ -493,14 +471,8 @@ void KimInit::do_variables(char user_units, char model_units)
		(char *)"efield",
		(char *)"density"};

		if (comm->me == 0) {
		std::string mesg("# Conversion factors from ");
		mesg += from;
		mesg += " to ";
		mesg += to;
		mesg += ":\n";
		input->write_echo(mesg.c_str());
		}
		input->write_echo(fmt::format("# Conversion factors from {} to {}:\n",
		from,to));

		for (int i = 0; i < nunits; i++) {
		var_str = std::string("_u_") + std::string(units[i]);
		@@ -514,58 +486,43 @@ void KimInit::do_variables(char user_units, char model_units)
		from,
		to,
		conversion_factor);
		if (ier != 0) {
		std::string err = std::string("Unable to obtain conversion factor: ") +
		"unit = " + units[i] + "; "
		"from = " + from + "; "
		"to = " + to + ".";
		error->all(FLERR,err);
		}
		if (ier != 0)
		error->all(FLERR,fmt::format("Unable to obtain conversion factor: "
		"unit = {}; from = {}; to = {}.",
		units[i], from, to));

		variable->internal_set(v_unit,conversion_factor);
		if (comm->me == 0) {
		std::stringstream mesg;
		mesg << "variable " << std::setw(15) << std::left << var_str
		<< " internal "
		<< std::setprecision(12) << std::scientific << conversion_factor
		<< std::endl;
		input->write_echo(mesg.str().c_str());
		}
		input->write_echo(fmt::format("variable {:<15s} internal {:<15.12e}\n",
		var_str, conversion_factor));
		}
		if (comm->me == 0) input->write_echo("#\n");
		input->write_echo("#\n");
		}

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

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

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

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

		for (int i = 0; i < extent;++i)
		{
		for (int i = 0; i < extent;++i) {
		char const * fileName;
		int availableAsString;
		char const * fileString;
		@@ -573,8 +530,7 @@ void KimInit::write_log_cite(char * model_name)
		coll,i,&fileName,NULL,NULL,&availableAsString,&fileString);
		if (err) continue;

		if (0 == strncmp("kimcite",fileName,7))
		{
		if (0 == strncmp("kimcite",fileName,7)) {
		if ((lmp->citeme) && (availableAsString)) lmp->citeme->add(fileString);
		}
		}

src/KIM/kim_init.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -83,10 +83,9 @@ class KimInit : protected Pointers {
		bool unit_conversion_mode;

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

		}

src/KIM/kim_interactions.cpp

+4 −23

Original line number	Diff line number	Diff line
		@@ -99,24 +99,6 @@ void KimInteractions::command(int narg, char **arg)

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

		void KimInteractions::kim_interactions_log_delimiter(
		std::string const begin_end) const
		{
		if (comm->me == 0) {
		std::string mesg;
		if (begin_end == "begin")
		mesg =
		"#=== BEGIN kim_interactions ==================================\n";
		else if (begin_end == "end")
		mesg =
		"#=== END kim_interactions ====================================\n\n";

		input->write_echo(mesg.c_str());
		}
		}

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

		void KimInteractions::do_setup(int narg, char **arg)
		{
		bool fixed_types;
		@@ -145,7 +127,7 @@ void KimInteractions::do_setup(int narg, char **arg)
		} else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'");

		// Begin output to log file
		kim_interactions_log_delimiter("begin");
		input->write_echo("#=== BEGIN kim_interactions ==================================\n");

		if (simulatorModel) {

		@@ -167,7 +149,7 @@ void KimInteractions::do_setup(int narg, char **arg)
		simulatorModel,"atom-type-num-list",atom_type_num_list.c_str());
		KIM_SimulatorModel_CloseTemplateMap(simulatorModel);

		int len = strlen(atom_type_sym_list.c_str())+1;
		int len = atom_type_sym_list.size()+1;
		char *strbuf = new char[len];
		char *strword;

		@@ -281,8 +263,7 @@ void KimInteractions::do_setup(int narg, char **arg)
		}

		// End output to log file
		kim_interactions_log_delimiter("end");

		input->write_echo("#=== END kim_interactions ====================================\n\n");
		}

		/* ---------------------------------------------------------------------- */
		@@ -377,7 +358,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) cons

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

		int KimInteractions::species_to_atomic_no(std::string const species) const
		int KimInteractions::species_to_atomic_no(const std::string &species) const
		{
		if (species == "H") return 1;
		else if (species == "He") return 2;

src/KIM/kim_interactions.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -76,9 +76,8 @@ class KimInteractions : protected Pointers {
		void command(int, char **);
		private:
		void do_setup(int, char **);
		int species_to_atomic_no(std::string const species) const;
		int species_to_atomic_no(const std::string &species) const;
		void KIM_SET_TYPE_PARAMETERS(char const *const input_line) const;
		void kim_interactions_log_delimiter(std::string const begin_end) const;
		};

		}

src/KIM/kim_param.cpp

+16 −36

Original line number	Diff line number	Diff line
		@@ -56,6 +56,8 @@
		------------------------------------------------------------------------- */

		#include "kim_param.h"
		#include "fix_store_kim.h"
		#include "pair_kim.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		@@ -66,8 +68,7 @@
		#include "modify.h"
		#include "variable.h"
		#include "force.h"
		#include "fix_store_kim.h"
		#include "pair_kim.h"
		#include "fmt/format.h"

		extern "C"
		{
		@@ -157,10 +158,9 @@ void KimParam::command(int narg, char **arg)
		if (narg < 4)
		error->all(FLERR, "Illegal kim_param command");

		kim_param_get = (strcmp(arg[0], "get") == 0);
		kim_param_set = (strcmp(arg[0], "set") == 0);
		std::string kim_param_get_set = arg[0];

		if (!kim_param_get && !kim_param_set) {
		if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) {
		std::string msg("Incorrect arguments in kim_param command.\n");
		msg += "'kim_param get/set' is mandatory.";
		error->all(FLERR, msg);
		@@ -193,7 +193,8 @@ void KimParam::command(int narg, char **arg)
		else
		error->all(FLERR, "Must use 'kim_init' before 'kim_param'");

		kim_param_log_delimiter("begin");
		input->write_echo(fmt::format("#=== BEGIN kim-param {} ==================="
		"==================\n",kim_param_get_set));

		KIM_Model *pkim = NULL;

		@@ -211,7 +212,7 @@ void KimParam::command(int narg, char **arg)
		if (!pkim)
		error->all(FLERR, "Unable to get the KIM Portable Model.");

		if (kim_param_set) {
		if (kim_param_get_set == "set") {
		atom_type_list = pairKIM->get_atom_type_list();
		if (atom_type_list.empty())
		error->all(FLERR, "The requested atom type list is empty.");
		@@ -220,7 +221,7 @@ void KimParam::command(int narg, char **arg)
		error->all(FLERR, "Pair style is defined,"
		" but there is no match for kim style in lammps.");
		} else {
		if (kim_param_set) {
		if (kim_param_get_set == "set") {
		std::string msg("Wrong kim_param set command.\n");
		msg += "To set the new parameter values, pair style must be assigned.\n";
		msg += "Must use 'kim_interactions' or";
		@@ -259,7 +260,7 @@ void KimParam::command(int narg, char **arg)
		KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters);
		if (numberOfParameters) {
		// Get the parameters
		if (kim_param_get) {
		if (kim_param_get_set == "get") {
		// Parameter name
		char *paramname = NULL;
		// Variable name
		@@ -532,38 +533,17 @@ void KimParam::command(int narg, char **arg)
		if (!isPairStyleAssigned)
		KIM_Model_Destroy(&pkim);

		kim_param_log_delimiter("end");
		}

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

		void KimParam::kim_param_log_delimiter(std::string const &begin_end) const
		{
		if (comm->me == 0) {
		std::string msg;
		if (begin_end == "begin") {
		msg = "#=== BEGIN kim-param ";
		msg += kim_param_get ? "get " : "set ";
		msg += "=====================================\n";
		} else if (begin_end == "end") {
		msg = "#=== END kim-param ";
		msg += kim_param_get ? "get " : "set ";
		msg += "=======================================\n\n";
		}
		input->write_echo(msg.c_str());
		}
		input->write_echo(fmt::format("#=== END kim-param {} ====================="
		"==================\n",kim_param_get_set));
		}

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

		void KimParam::echo_var_assign(std::string const &name,
		std::string const &value) const
		void KimParam::echo_var_assign(const std::string &name,
		const std::string &value) const
		{
		if (comm->me == 0) {
		std::string msg;
		msg += "variable " + name + " string " + value + "\n";
		input->write_echo(msg.c_str());
		}
		input->write_echo(fmt::format("variable {} string {}\n",
		name, value));
		}

		#undef SNUM

Admin message