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simplify and make more readable using utils:: functions

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This commit is contained in:
Axel Kohlmeyer
2020-07-13 18:59:21 -04:00
parent 40e3fcd750
commit e5d532c2c1
1 changed files with 15 additions and 29 deletions
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44
src/KIM/kim_interactions.cpp
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@ -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);
}
@ -204,17 +194,13 @@ void KimInteractions::do_setup(int narg, char **arg)
int sim_model_idx=-1;
for (int i=0; i < sim_fields; ++i) {
KIM_SimulatorModel_GetSimulatorFieldMetadata(
simulatorModel,i,&sim_lines,&sim_field);
simulatorModel,i,&sim_lines,&sim_field);
if (0 == strcmp(sim_field,"model-defn")) {
sim_model_idx = i;
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")) {
simulatorModel,sim_model_idx,j,&sim_value);
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.
@ -226,11 +212,11 @@ void KimInteractions::do_setup(int narg, char **arg)
// * The command is not documented fully as it is expected to be
// temporary. Eventually it should be replaced by a more
// comprehensive symbolic types support in lammps.
KIM_SET_TYPE_PARAMETERS(sim_value);
} else {
KIM_SET_TYPE_PARAMETERS(sim_value);
} else {
input->one(sim_value);
}
}
}
}
}
@ -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)
{