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hard code creation of simulator model pair style for now

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This commit is contained in:
Axel Kohlmeyer
2019-05-20 13:53:17 -04:00
parent b779bf524a
commit 56cf97e497
1 changed files with 18 additions and 2 deletions
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20
src/KIM/pair_kim.cpp
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@ -371,9 +371,25 @@ void PairKIM::settings(int narg, char **arg)
for (int i=0; i < sim_fields; ++i) {
simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
printf("i=%d: %s (%d)\n",i,sim_field->c_str(),sim_lines);
// for (int j=0; j <
// simulatorModel->GetSimulatorFieldLine(i,
}
// hard code result for now:
int dummy;
const char *simulator_style = (const char*)"tersoff/mod";
simulator_class = force->new_pair(simulator_style,1,dummy);
if (simulator_class) {
if (comm->me == 0) {
std::string mesg("Created simulator pair style: ");
mesg += simulator_style;
mesg += "\n";
if (screen) fputs(mesg.c_str(),screen);
if (logfile) fputs(mesg.c_str(),logfile);
}
} else {
error->all(FLERR,"Failure to create simulator model pair style");
}
simulator_class->settings(0,NULL);
}
}