void PairKIM::set_kim_model_has_flags()
{
KIM_API_model mdl;
int kimerror;
// get KIM API object representing the KIM Model only
kimerror = mdl.model_info(kim_modelname);
kim_error(__LINE__,"KIM initialization failed", kimerror);
// determine if the KIM Model can compute the total energy
mdl.get_index((char*) "energy", &kimerror);
kim_model_has_energy = (kimerror == KIM_STATUS_OK);
if (!kim_model_has_energy)
error->warning(FLERR,"KIM Model does not provide `energy'; "
"Potential energy will be zero");
// determine if the KIM Model can compute the forces
mdl.get_index((char*) "forces", &kimerror);
kim_model_has_forces = (kimerror == KIM_STATUS_OK);
if (!kim_model_has_forces)
error->warning(FLERR,"KIM Model does not provide `forces'; "
"Forces will be zero");
// determine if the KIM Model can compute the particleEnergy
mdl.get_index((char*) "particleEnergy", &kimerror);
kim_model_has_particleEnergy = (kimerror == KIM_STATUS_OK);
if (!kim_model_has_particleEnergy)
error->warning(FLERR,"KIM Model does not provide `particleEnergy'; "
"energy per atom will be zero");
// determine if the KIM Model can compute the particleVerial
mdl.get_index((char*) "particleVirial", &kimerror);
kim_model_has_particleVirial = (kimerror == KIM_STATUS_OK);
mdl.get_index((char*) "process_dEdr", &kimerror);
kim_model_has_particleVirial = kim_model_has_particleVirial ||
(kimerror == KIM_STATUS_OK);
if (!kim_model_has_particleVirial)
error->warning(FLERR,"KIM Model does not provide `particleVirial'; "
"virial per atom will be zero");
// tear down KIM API object
mdl.free(&kimerror);
// now destructor will do the remaining tear down for mdl
return;
}
void KIM_API_setm_compute(void *kimmdl, int *err, int numargs, ...) {
KIM_API_model *pkim = (KIM_API_model *) kimmdl;
*err=KIM_STATUS_FAIL;
va_list listPointer;
va_start(listPointer,numargs);
if(numargs % 3 != 0) {
std::cout<<"setm_compute: numargs must be multiple of 3"<<std::endl;
*err=KIM_STATUS_NUMARGS_NOT_DIVISIBLE_BY_3;
va_end(listPointer);
return;
}
for (int i=0; i<numargs/3; i++) {
char *nm = va_arg(listPointer, char *);
int compute_flag = va_arg(listPointer, int);
int key =va_arg(listPointer, int);
if (key != 1 && key != 0 ) {
*err= KIM_STATUS_WRONG_GROUP_ARGUMENT_KEY;
va_end(listPointer);
return;
} else if(key ==0) continue;
int index = pkim->get_index(nm,err);
if (*err != KIM_STATUS_OK) {
std::cout<<"setm_compute: name "<<nm<<" not in KIM\n";
va_end(listPointer);
return;
}
if (compute_flag ==1) {
(*pkim)[index].flag->calculate = 1;
} else if (compute_flag ==0) {
(*pkim)[index].flag->calculate = 0;
} else {
std::cout<<"setm_compute: for "<<nm<<" failed: compute_flag must be 0 or 1\n";
va_end(listPointer);
return;
}
}
*err=KIM_STATUS_OK;
va_end(listPointer);
}
void KIM_API_getm_index(void *kimmdl, int *err, int numargs, ...) {
KIM_API_model *pkim = (KIM_API_model *) kimmdl;
*err=KIM_STATUS_FAIL;
va_list listPointer;
va_start(listPointer,numargs);
if(numargs % 3 != 0) {
std::cout<<"getm_index: numargs must be multiple of 3"<<std::endl;
*err=KIM_STATUS_NUMARGS_NOT_DIVISIBLE_BY_3;
va_end(listPointer);
return;
}
for (int i=0; i<numargs/3; i++) {
char *nm = va_arg(listPointer, char *);
int *ind = va_arg(listPointer, int *);
int key =va_arg(listPointer, int);
if (key != 1 && key != 0 ) {
*err= KIM_STATUS_WRONG_GROUP_ARGUMENT_KEY;
va_end(listPointer);
return;
} else if(key ==0) continue;
*ind = pkim->get_index(nm,err);
if(*err != KIM_STATUS_OK) {
std::cout<<"getm_index: get index for "<<nm<<" failed\n";
va_end(listPointer);
return;
}
}
*err=KIM_STATUS_OK;
va_end(listPointer);
}
