Add fixed_types to kim_init & split to kim_query (1f47da6c) · Commits · 郑智淋 / lammps

examples/kim/in.query

+4 −3

Original line number	Diff line number	Diff line
		@@ -4,8 +4,9 @@
		# lattice constant for a specific test used for a specific model and then
		# assigns it to the variable 'latconst'

		units metal
		kim_init EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 metal
		info variables out log
		kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
		kim_query latconst split get_test_result test=TE_156715955670 species=["Al"] prop=structure-cubic-crystal-npt keys=["a","a"] units=["angstrom","angstrom"]
		info variables out log
		lattice fcc ${latconst}
		lattice fcc ${latconst_1}
		lattice fcc ${latconst_2}

+62 −44

Original line number	Diff line number	Diff line
		@@ -115,8 +115,16 @@ void KimInteractions::kim_interactions_log_delimiter(

		void KimInteractions::do_setup(int narg, char **arg)
		{
		if (narg != atom->ntypes)
		bool fixed_types;
		if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) {
		fixed_types = true;
		}
		else if (narg != atom->ntypes) {
		error->all(FLERR,"Illegal kim_interactions command");
		}
		else {
		fixed_types = false;
		}

		char *model_name = NULL;
		KIM_SimulatorModel *simulatorModel(NULL);
		@@ -137,6 +145,7 @@ void KimInteractions::do_setup(int narg, char **arg)

		if (simulatorModel) {

		if (!fixed_types) {
		std::string delimiter("");
		std::string atom_type_sym_list;
		std::string atom_type_num_list;
		@@ -184,6 +193,11 @@ void KimInteractions::do_setup(int narg, char **arg)
		strword = strtok(NULL," \t");
		}
		delete[] strbuf;
		}
		else
		{
		KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
		}

		// check if units are unchanged

		@@ -223,6 +237,10 @@ void KimInteractions::do_setup(int narg, char **arg)
		} else {

		// not a simulator model. issue pair_style and pair_coeff commands.

		if (fixed_types)
		error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model");

		// NOTE: all references to arg must appear before calls to input->one()
		// as that will reset the argument vector.

+28 −4

Original line number	Diff line number	Diff line
		@@ -57,6 +57,7 @@
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include <sstream>
		#include "kim_query.h"
		#include "comm.h"
		#include "error.h"
		@@ -104,6 +105,13 @@ void KimQuery::command(int narg, char **arg)


		varname = arg[0];
		bool split = false;
		if (0 == strcmp("split",arg[1])) {
		if (narg == 2) error->all(FLERR,"Illegal kim_query command");
		split = true;
		arg++;
		narg--;
		}
		function = arg[1];

		#if defined(LMP_KIM_CURL)
		@@ -123,11 +131,27 @@ void KimQuery::command(int narg, char **arg)
		}

		char *varcmd = new char[3];
		if (split) {
		int counter = 1;
		std::stringstream ss(value);
		std::string token;
		varcmd[1] = (char *) "string";

		while(std::getline(ss, token, ',')) {
		std::stringstream splitname;
		splitname << varname << "_" << counter++;
		varcmd[0] = const_cast<char *>(splitname.str().c_str());
		varcmd[2] = const_cast<char *>(token.c_str());
		input->variable->set(3,varcmd);
		}
		}
		else {
		varcmd[0] = varname;
		varcmd[1] = (char *) "string";
		varcmd[2] = value;

		input->variable->set(3,varcmd);
		}

		delete[] varcmd;
		delete[] value;