simplify and make more readable using utils:: functions (e5d532c2) · Commits · 郑智淋 / lammps

src/KIM/kim_interactions.cpp

+15 −29

Original line number	Diff line number	Diff line
		@@ -71,6 +71,7 @@
		#include "universe.h"
		#include "input.h"
		#include "variable.h"
		#include "utils.h"
		#include "fix_store_kim.h"

		extern "C" {
		@@ -149,10 +150,6 @@ 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 = atom_type_sym_list.size()+1;
		char *strbuf = new char[len];
		char *strword;

		// validate species selection

		int sim_num_species;
		@@ -160,28 +157,21 @@ void KimInteractions::do_setup(int narg, char **arg)
		char const *sim_species;
		KIM_SimulatorModel_GetNumberOfSupportedSpecies(
		simulatorModel,&sim_num_species);
		strcpy(strbuf,atom_type_sym_list.c_str());
		strword = strtok(strbuf," \t");
		while (strword) {

		for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) {
		species_is_supported = false;
		if (strcmp(strword,"NULL") == 0) continue;
		if (atom_type_sym == "NULL") continue;
		for (int i=0; i < sim_num_species; ++i) {
		KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species);
		if (strcmp(sim_species,strword) == 0)
		species_is_supported = true;
		if (atom_type_sym == sim_species) species_is_supported = true;
		}
		if (!species_is_supported) {
		std::string msg("Species '");
		msg += strword;
		msg += "' is not supported by this KIM Simulator Model";
		std::string msg = "Species '";
		msg += atom_type_sym + "' is not supported by this KIM Simulator Model";
		error->all(FLERR,msg);
		}
		strword = strtok(NULL," \t");
		}
		delete[] strbuf;
		}
		else
		{
		} else {
		KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
		}

		@@ -210,11 +200,7 @@ void KimInteractions::do_setup(int narg, char **arg)
		for (int j=0; j < sim_lines; ++j) {
		KIM_SimulatorModel_GetSimulatorFieldLine(
		simulatorModel,sim_model_idx,j,&sim_value);
		char strbuf[MAXLINE];
		char * strword;
		strcpy(strbuf,sim_value);
		strword = strtok(strbuf," \t");
		if (0==strcmp(strword,"KIM_SET_TYPE_PARAMETERS")) {
		if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) {
		// Notes regarding the KIM_SET_TYPE_PARAMETERS command
		// * This is an INTERNAL command.
		// * It is intended for use only by KIM Simulator Models.
		@@ -284,7 +270,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) cons
		error->one(FLERR,"Parameter file not found");
		}

		char species1, species2, the_rest, check;
		char species1, species2, *the_rest;
		std::vector<char *> species;
		for (int i = 0; i < atom->ntypes; ++i)
		{

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