int calc_force_KIM(void* pkim, double** energy, double** force, double** virial, int useforce, int usestress) { /* local variables */ int status; /* get data */ KIM_API_getm_data(pkim, &status, 3*3, "energy", energy, 1, "forces", force, useforce, "virial", virial, usestress); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", status); return status; } /* Call model compute */ status = KIM_API_model_compute(pkim); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_model_compute", status); return status; } return KIM_STATUS_OK; }
/* Reinitialization function */ static int reinit(void *km) { /* Local variables */ intptr_t* pkim = *((intptr_t**) km); double* model_cutoff; double* model_epsilon; double* model_sigma; double* model_cutnorm; double* model_Pcutoff; double* model_A; double* model_B; double* model_C; double* model_sigmasq; double* model_cutsq; int ier; /* get parameters from KIM object */ KIM_API_getm_data(pkim, &ier, 10*3, "cutoff", &model_cutoff, 1, "PARAM_FREE_sigma", &model_sigma, 1, "PARAM_FREE_epsilon", &model_epsilon, 1, "PARAM_FREE_cutoff", &model_Pcutoff, 1, "PARAM_FIXED_cutnorm", &model_cutnorm, 1, "PARAM_FIXED_A", &model_A, 1, "PARAM_FIXED_B", &model_B, 1, "PARAM_FIXED_C", &model_C, 1, "PARAM_FIXED_sigmasq", &model_sigmasq, 1, "PARAM_FIXED_cutsq", &model_cutsq, 1); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", ier); return ier; } /* set value of cutoff in KIM object */ *model_cutoff = *model_Pcutoff; /* set value of parameter cutnorm */ *model_cutnorm = (*model_sigma)/(*model_cutoff); /* set value of parameter A */ *model_A = 12.0*(*model_epsilon)*(-26.0 + 7.0*pow(*model_cutnorm,6))/ (pow(*model_cutnorm,14)*(*model_sigma)*(*model_sigma)); /* set value of parameter B */ *model_B = 96.0*(*model_epsilon)*(7.0 - 2.0*pow(*model_cutnorm,6))/ (pow(*model_cutnorm,13)*(*model_sigma)); /* set value of parameter C */ *model_C = 28.0*(*model_epsilon)*(-13.0 + 4.0*pow(*model_cutnorm,6))/ pow(*model_cutnorm,12); /* set value of parameter sigmasq */ *model_sigmasq = (*model_sigma)*(*model_sigma); /* set value of parameter cutsq */ *model_cutsq = (*model_cutoff)*(*model_cutoff); ier = KIM_STATUS_OK; return ier; }
/* destroy function */ static int destroy(void *km) { /* Local variables */ intptr_t* pkim = *((intptr_t**) km); double* model_epsilon; double* model_sigma; double* model_Pcutoff; double* model_cutnorm; double* model_A; double* model_B; double* model_C; double* model_sigmasq; double* model_cutsq; int ier; /* get parameters from KIM object */ KIM_API_getm_data(pkim, &ier, 9*3, "PARAM_FREE_sigma", &model_sigma, 1, "PARAM_FREE_epsilon", &model_epsilon, 1, "PARAM_FREE_cutoff", &model_Pcutoff, 1, "PARAM_FIXED_cutnorm", &model_cutnorm, 1, "PARAM_FIXED_A", &model_A, 1, "PARAM_FIXED_B", &model_B, 1, "PARAM_FIXED_C", &model_C, 1, "PARAM_FIXED_sigmasq", &model_sigmasq, 1, "PARAM_FIXED_cutsq", &model_cutsq, 1); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", ier); return ier; } /*free memory for the parameters */ free(model_sigma); free(model_epsilon); free(model_Pcutoff); free(model_cutnorm); free(model_A); free(model_B); free(model_C); free(model_sigmasq); free(model_cutsq); ier = KIM_STATUS_OK; return ier; }
/* compute function */ static int compute(void* km) { /* local variables */ intptr_t* pkim = *((intptr_t**) km); double R; double Rsqij; double phi; double dphi; double dEidr = 0.0; double Rij[DIM]; int ier; int i; int j; int jj; int k; int numOfPartNeigh; int currentPart; int comp_energy; int comp_force; int comp_particleEnergy; int comp_virial; int IterOrLoca; int HalfOrFull; int NBC; const char* NBCstr; int numberContrib; int* nParts; int* particleSpecies; double* Rij_list; double* coords; double* energy; double* force; double* particleEnergy; double* virial; int* neighListOfCurrentPart; double* boxSideLengths; int* numContrib; /* Determine neighbor list boundary condition (NBC) */ /* and half versus full mode: */ /***************************** * HalfOrFull = 1 -- Half * = 2 -- Full *****************************/ ier = KIM_API_get_NBC_method(pkim, &NBCstr); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_NBC_method", ier); return ier; } if (!strcmp("NEIGH_RVEC_H",NBCstr)) { NBC = 0; HalfOrFull = 1; } else if (!strcmp("NEIGH_PURE_H",NBCstr)) { NBC = 1; HalfOrFull = 1; } else if (!strcmp("NEIGH_RVEC_F",NBCstr)) { NBC = 0; HalfOrFull = 2; } else if (!strcmp("NEIGH_PURE_F",NBCstr)) { NBC = 1; HalfOrFull = 2; } else if (!strcmp("MI_OPBC_H",NBCstr)) { NBC = 2; HalfOrFull = 1; } else if (!strcmp("MI_OPBC_F",NBCstr)) { NBC = 2; HalfOrFull = 2; } else if (!strcmp("CLUSTER",NBCstr)) { NBC = 3; HalfOrFull = 1; } else { ier = KIM_STATUS_FAIL; KIM_API_report_error(__LINE__, __FILE__, "Unknown NBC method", ier); return ier; } /* determine neighbor list handling mode */ if (NBC != 3) { /***************************** * IterOrLoca = 1 -- Iterator * = 2 -- Locator *****************************/ IterOrLoca = KIM_API_get_neigh_mode(pkim, &ier); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_neigh_mode", ier); return ier; } if ((IterOrLoca != 1) && (IterOrLoca != 2)) { printf("* ERROR: Unsupported IterOrLoca mode = %i\n", IterOrLoca); return KIM_STATUS_FAIL; } } else { IterOrLoca = 2; /* for CLUSTER NBC */ } /* check to see if we have been asked to compute the forces, particleEnergy, energy and virial */ KIM_API_getm_compute(pkim, &ier, 4*3, "energy", &comp_energy, 1, "forces", &comp_force, 1, "particleEnergy", &comp_particleEnergy, 1, "virial", &comp_virial, 1); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_compute", ier); return ier; } /* unpack data from KIM object */ KIM_API_getm_data(pkim, &ier, 9*3, "numberOfParticles", &nParts, 1, "particleSpecies", &particleSpecies,1, "coordinates", &coords, 1, "numberContributingParticles", &numContrib, (HalfOrFull==1), "boxSideLengths", &boxSideLengths, (NBC==2), "energy", &energy, (comp_energy==1), "forces", &force, (comp_force==1), "particleEnergy", &particleEnergy, (comp_particleEnergy==1), "virial", &virial, (comp_virial==1)); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", ier); return ier; } if (HalfOrFull == 1) { if (3 != NBC) /* non-CLUSTER cases */ { numberContrib = *numContrib; } else { numberContrib = *nParts; } } else { /* provide initialization even if not used */ numberContrib = *nParts; } /* Check to be sure that the species are correct */ /**/ ier = KIM_STATUS_FAIL; /* assume an error */ for (i = 0; i < *nParts; ++i) { if ( SPECCODE != particleSpecies[i]) { KIM_API_report_error(__LINE__, __FILE__, "Unexpected species detected", ier); return ier; } } ier = KIM_STATUS_OK; /* everything is ok */ /* initialize potential energies, forces, and virial term */ if (comp_particleEnergy) { for (i = 0; i < *nParts; ++i) { particleEnergy[i] = 0.0; } } if (comp_energy) { *energy = 0.0; } if (comp_force) { for (i = 0; i < *nParts; ++i) { for (k = 0; k < DIM; ++k) { force[i*DIM + k] = 0.0; } } } if (comp_virial) { for (i = 0; i < 6; ++i) { virial[i] = 0.0; } } /* Initialize neighbor handling for CLUSTER NBC */ if (3 == NBC) /* CLUSTER */ { neighListOfCurrentPart = (int *) malloc((*nParts)*sizeof(int)); } /* Initialize neighbor handling for Iterator mode */ if (1 == IterOrLoca) { ier = KIM_API_get_neigh(pkim, 0, 0, ¤tPart, &numOfPartNeigh, &neighListOfCurrentPart, &Rij_list); /* check for successful initialization */ if (KIM_STATUS_NEIGH_ITER_INIT_OK != ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_neigh", ier); ier = KIM_STATUS_FAIL; return ier; } } /* Compute energy and forces */ /* loop over particles and compute enregy and forces */ i = -1; while( 1 ) { /* Set up neighbor list for next particle for all NBC methods */ if (1 == IterOrLoca) /* ITERATOR mode */ { ier = KIM_API_get_neigh(pkim, 0, 1, ¤tPart, &numOfPartNeigh, &neighListOfCurrentPart, &Rij_list); if (KIM_STATUS_NEIGH_ITER_PAST_END == ier) /* the end of the list, terminate loop */ { break; } if (KIM_STATUS_OK > ier) /* some sort of problem, return */ { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_neigh", ier); return ier; } i = currentPart; } else { i++; if (*nParts <= i) /* incremented past end of list, terminate loop */ { break; } if (3 == NBC) /* CLUSTER NBC method */ { numOfPartNeigh = *nParts - (i + 1); for (k = 0; k < numOfPartNeigh; ++k) { neighListOfCurrentPart[k] = i + k + 1; } ier = KIM_STATUS_OK; } else /* All other NBCs */ { ier = KIM_API_get_neigh(pkim, 1, i, ¤tPart, &numOfPartNeigh, &neighListOfCurrentPart, &Rij_list); if (KIM_STATUS_OK != ier) /* some sort of problem, return */ { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_neigh", ier); ier = KIM_STATUS_FAIL; return ier; } } } /* loop over the neighbors of particle i */ for (jj = 0; jj < numOfPartNeigh; ++ jj) { j = neighListOfCurrentPart[jj]; /* get neighbor ID */ /* compute relative position vector and squared distance */ Rsqij = 0.0; for (k = 0; k < DIM; ++k) { if (0 != NBC) /* all methods except NEIGH_RVEC */ { Rij[k] = coords[j*DIM + k] - coords[i*DIM + k]; } else /* NEIGH_RVEC_F method */ { Rij[k] = Rij_list[jj*DIM + k]; } /* apply periodic boundary conditions if required */ if (2 == NBC) { if (abs(Rij[k]) > 0.5*boxSideLengths[k]) { Rij[k] -= (Rij[k]/fabs(Rij[k]))*boxSideLengths[k]; } } /* compute squared distance */ Rsqij += Rij[k]*Rij[k]; } /* compute energy and force */ if (Rsqij < MODEL_CUTSQ) /* particles are interacting ? */ { R = sqrt(Rsqij); if (comp_force || comp_virial) { /* compute pair potential and its derivative */ calc_phi_dphi(R, &phi, &dphi); /* compute dEidr */ if ((1 == HalfOrFull) && (j < numberContrib)) { /* HALF mode -- double contribution */ dEidr = dphi; } else { /* FULL mode -- regular contribution */ dEidr = 0.5*dphi; } } else { /* compute just pair potential */ calc_phi(R, &phi); } /* contribution to energy */ if (comp_particleEnergy) { particleEnergy[i] += 0.5*phi; /* if half list add energy for the other particle in the pair */ if ((1 == HalfOrFull) && (j < numberContrib)) particleEnergy[j] += 0.5*phi; } if (comp_energy) { if ((1 == HalfOrFull) && (j < numberContrib)) { /* Half mode -- add v to total energy */ *energy += phi; } else { /* Full mode -- add half v to total energy */ *energy += 0.5*phi; } } /* contribution to virial tensor */ if (comp_virial) { /* virial(i,j) = r(i)*r(j)*(dV/dr)/r */ virial[0] += Rij[0]*Rij[0]*dEidr/R; virial[1] += Rij[1]*Rij[1]*dEidr/R; virial[2] += Rij[2]*Rij[2]*dEidr/R; virial[3] += Rij[1]*Rij[2]*dEidr/R; virial[4] += Rij[0]*Rij[2]*dEidr/R; virial[5] += Rij[0]*Rij[1]*dEidr/R; } /* contribution to forces */ if (comp_force) { for (k = 0; k < DIM; ++k) { force[i*DIM + k] += dEidr*Rij[k]/R; /* accumulate force on particle i */ force[j*DIM + k] -= dEidr*Rij[k]/R; /* accumulate force on particle j */ } } } } /* loop on jj */ } /* infinite while loop (terminated by break statements above */ /* Free temporary storage */ if (3 == NBC) { free(neighListOfCurrentPart); } /* everything is great */ ier = KIM_STATUS_OK; return ier; }
/* compute function */ static int compute(void* km) { /* local variables */ intptr_t* pkim = *((intptr_t**) km); double R; double Rsqij; double phi; double dphi; double Rij[DIM]; int ier; int i; int j; int k; int comp_energy; int comp_force; int comp_particleEnergy; int comp_virial; int* nAtoms; int* particleTypes; double* cutoff; double* epsilon; double* sigma; double* A; double* B; double* C; double* cutsq; double* coords; double* energy; double* force; double* particleEnergy; double* virial; /* check to see if we have been asked to compute the forces, particleEnergy, and virial */ KIM_API_getm_compute(pkim, &ier, 4*3, "energy", &comp_energy, 1, "forces", &comp_force, 1, "particleEnergy", &comp_particleEnergy, 1, "virial", &comp_virial, 1); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_compute", ier); return ier; } /* unpack data from KIM object */ KIM_API_getm_data(pkim, &ier, 7*3, "numberOfParticles", &nAtoms, 1, "particleTypes", &particleTypes, 1, "energy", &energy, comp_energy, "coordinates", &coords, 1, "forces", &force, comp_force, "particleEnergy", &particleEnergy, comp_particleEnergy, "virial", &virial, comp_virial); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", ier); return ier; } /* unpack the Model's parameters stored in the KIM API object */ KIM_API_getm_data(pkim, &ier, 7*3, "cutoff", &cutoff, 1, "PARAM_FREE_epsilon", &epsilon, 1, "PARAM_FREE_sigma", &sigma, 1, "PARAM_FIXED_A", &A, 1, "PARAM_FIXED_B", &B, 1, "PARAM_FIXED_C", &C, 1, "PARAM_FIXED_cutsq", &cutsq, 1); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", ier); return ier; } /* Check to be sure that the atom types are correct */ /**/ ier = KIM_STATUS_FAIL; /* assume an error */ for (i = 0; i < *nAtoms; ++i) { if ( SPECCODE != particleTypes[i]) { KIM_API_report_error(__LINE__, __FILE__, "Unexpected species type detected", ier); return ier; } } ier = KIM_STATUS_OK; /* everything is ok */ /* initialize potential energies, forces, and virial term */ if (comp_particleEnergy) { for (i = 0; i < *nAtoms; ++i) { particleEnergy[i] = 0.0; } } if (comp_energy) { *energy = 0.0; } if (comp_force) { for (i = 0; i < *nAtoms; ++i) { for (k = 0; k < DIM; ++k) { force[i*DIM + k] = 0.0; } } } if (comp_virial) { for (i = 0; i < 6; ++i) { virial[i] = 0.0; } } /* Compute energy and forces */ /* We'll use a half list approach */ /* Don't need to consider the last atom since all its interactions */ /* are accounted for eariler in the loop */ for (i = 0; i < *nAtoms-1; ++i) { for (j = i+1; j < *nAtoms; ++j) { /* compute relative position vector and squared distance */ Rsqij = 0.0; for (k = 0; k < DIM; ++k) { Rij[k] = coords[j*DIM + k] - coords[i*DIM + k]; /* compute squared distance */ Rsqij += Rij[k]*Rij[k]; } /* compute energy and force */ if (Rsqij < *cutsq) /* particles are interacting ? */ { R = sqrt(Rsqij); if (comp_force || comp_virial) { /* compute pair potential and its derivative */ calc_phi_dphi(cutoff, epsilon, sigma, A, B, C, R, &phi, &dphi); } else { /* compute just pair potential */ calc_phi(cutoff, epsilon, sigma, A, B, C, R, &phi); } /* contribution to energy */ if (comp_particleEnergy) { particleEnergy[i] += 0.5*phi; particleEnergy[j] += 0.5*phi; } if (comp_energy) { *energy += phi; } /* contribution to virial tensor */ if (comp_virial) { /* virial(i,j) = r(i)*r(j)*(dV/dr)/r */ virial[0] += Rij[0]*Rij[0]*dphi/R; virial[1] += Rij[1]*Rij[1]*dphi/R; virial[2] += Rij[2]*Rij[2]*dphi/R; virial[3] += Rij[1]*Rij[2]*dphi/R; virial[4] += Rij[0]*Rij[2]*dphi/R; virial[5] += Rij[0]*Rij[1]*dphi/R; } /* contribution to forces */ if (comp_force) { for (k = 0; k < DIM; ++k) { force[i*DIM + k] += dphi*Rij[k]/R; /* accumulate force on atom i */ force[j*DIM + k] -= dphi*Rij[k]/R; /* accumulate force on atom j */ } } } } /* loop on j */ } /* loop on i */ /* everything is great */ ier = KIM_STATUS_OK; return ier; }
int AsapKimPotential::compute(void* km) { int ier; assert(potential != NULL); assert(pkim = *((intptr_t**) km)); // Sanity check double *cutoff = NULL; int *nAtoms = NULL; int *nTotalAtoms = NULL; int* particleSpecies = NULL; // Flags indicating what we need to compute. int comp_energy; int comp_force; int comp_particleEnergy; int comp_virial = 0; int comp_particleVirial = 0; // Quantities to be computed double *coords = NULL; double *energy = NULL; double *forces = NULL; double *particleEnergy = NULL; double *virial = NULL; double *particleVirial = NULL; /* check to see if we have been asked to compute the forces and particleEnergy */ /* If we support virials, also check if we should calculate them */ KIM_API_getm_compute(pkim, &ier, 5*3, "energy", &comp_energy, 1, "forces", &comp_force, 1, "particleEnergy", &comp_particleEnergy, 1, "virial", &comp_virial, supportvirial, "particleVirial", &comp_particleVirial, supportvirial ); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_compute", ier); return ier; } KIM_API_getm_data(pkim, &ier, 10*3, "cutoff", &cutoff, 1, "numberOfParticles", &nTotalAtoms, 1, "numberContributingParticles", &nAtoms, need_contrib, "particleSpecies", &particleSpecies, 1, "coordinates", &coords, 1, "energy", &energy, comp_energy, "forces", &forces, comp_force, "particleEnergy", &particleEnergy, comp_particleEnergy, "virial", &virial, comp_virial, "particleVirial", &particleVirial, comp_particleVirial ); if (KIM_STATUS_OK > ier) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", ier); return ier; } if (!need_contrib) nAtoms = nTotalAtoms; if (atoms == NULL) { // First call, create the Atoms interface object atoms = new KimAtoms(pkim); assert(atoms != NULL); atoms->ReInit(*nAtoms, *nTotalAtoms - *nAtoms, coords, particleSpecies); potential->SetAtoms(NULL, atoms); } else { atoms->ReInit(*nAtoms, *nTotalAtoms - *nAtoms, coords, particleSpecies); } // Now do the actual computation try { if (comp_particleEnergy) { const vector<double> &energies_v = potential->GetPotentialEnergies(NULL); assert(energies_v.size() == *nAtoms); for (int i = 0; i < *nAtoms; i++) particleEnergy[i] = energies_v[i]; } if (comp_energy) *energy = potential->GetPotentialEnergy(NULL); if (comp_particleVirial) { const vector<SymTensor> &virials = potential->GetVirials(NULL); assert(virials.size() == *nTotalAtoms); const double *virials_ptr = (double *) &virials[0]; for (int i = 0; i < 6*(*nTotalAtoms); i++) particleVirial[i] = virials_ptr[i]; } if (comp_virial) { SymTensor v = potential->GetVirial(NULL); for (int i = 0; i < 6; i++) virial[i] = v[i]; } if (comp_force) { const vector<Vec> &forces_v = potential->GetForces(NULL); assert(forces_v.size() == *nTotalAtoms); const double *forces_v_ptr = (double *) &forces_v[0]; for (int i = 0; i < 3*(*nTotalAtoms); i++) forces[i] = forces_v_ptr[i]; } } catch (AsapError &e) { ier = KIM_STATUS_FAIL; string msg = e.GetMessage(); // Will the following line store a pointer to something inside msg? Hopefully not! KIM_API_report_error(__LINE__, __FILE__, (char *) msg.c_str(), ier); return ier; } return KIM_STATUS_OK; }
int init_KIM_API_argument(void* pkim, int Natoms, int Nspecies, int start) { /* local vars */ /* model inputs */ int* numberOfParticles; int* numberOfSpecies; int* particleSpecies; double* coords; int* numberContrib; /* other locals */ const char* NBCstr; int NBC; int status; int species_code; int halfflag; int i, j; double* boxSideLen; int which_conf; /* which config we are in? */ /* determine which neighbor list type to use */ halfflag = KIM_API_is_half_neighbors(pkim, &status); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__,"is_half_neighbors", status); return(status); } /* unpack data from KIM object */ KIM_API_getm_data(pkim, &status, 5*3, "numberOfParticles", &numberOfParticles, 1, "numberOfSpecies", &numberOfSpecies, 1, "particleSpecies", &particleSpecies, 1, "coordinates", &coords, 1, "numberContributingParticles", &numberContrib, (1==halfflag) ); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", status); return status; } /* set various values */ *numberOfParticles = Natoms; *numberOfSpecies = Nspecies; if (1==halfflag) *numberContrib = Natoms; /* set coords values */ for (i = 0; i < *numberOfParticles; i++) { coords[DIM*i] = g_config.atoms[start+i].pos.x; coords[DIM*i+1] = g_config.atoms[start+i].pos.y; coords[DIM*i+2] = g_config.atoms[start+i].pos.z; } /* set species types */ for (i = 0; i < *numberOfParticles; i++) { j = g_config.atoms[start+i].type; species_code = KIM_API_get_species_code(pkim, g_config.elements[j], &status); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_species_code", status); return status; } particleSpecies[i] = species_code; } /* set boxSideLengths if MI_OPBC is used */ /* determine which NBC is used */ status = KIM_API_get_NBC_method(pkim, &NBCstr); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_NBC_method", status); return status; } if ((!strcmp("NEIGH_RVEC_H",NBCstr)) || (!strcmp("NEIGH_RVEC_F",NBCstr))) { NBC = 0; } else if ((!strcmp("NEIGH_PURE_H",NBCstr)) || (!strcmp("NEIGH_PURE_F",NBCstr))) { NBC = 1; } else if ((!strcmp("MI_OPBC_H",NBCstr)) || (!strcmp("MI_OPBC_F",NBCstr))) { NBC = 2; } else if (!strcmp("CLUSTER",NBCstr)) { NBC = 3; } else { status = KIM_STATUS_FAIL; KIM_API_report_error(__LINE__, __FILE__, "Unknown NBC method", status); return status; } if (NBC == 2) { which_conf = g_config.atoms[start].conf; /* Unpack data from KIM object */ KIM_API_getm_data(pkim, &status, 1*3, "boxSideLengths", &boxSideLen, 1); if (KIM_STATUS_OK > status) { KIM_API_report_error(__LINE__, __FILE__, "KIM_API_getm_data", status); return status; } /* set values */ boxSideLen[0] = g_kim.box_side_len[DIM*which_conf + 0]; boxSideLen[1] = g_kim.box_side_len[DIM*which_conf + 1]; boxSideLen[2] = g_kim.box_side_len[DIM*which_conf + 2]; } return KIM_STATUS_OK; }