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meam_setup_param.cpp
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Mon, Aug 26, 01:01

meam_setup_param.cpp
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extern "C" {
#include "meam.h"
//
// do a sanity check on index parameters
void
meam_checkindex(int num, int lim, int nidx, int* idx /*idx(3)*/, int* ierr)
{
//: idx[0..2]
*ierr = 0;
if (nidx < num) {
*ierr = 2;
return;
}
for (int i = 0; i < num; i++) {
if ((idx[i] < 1) || (idx[i] > lim)) {
*ierr = 3;
return;
}
}
}
//
// Declaration in pair_meam.h:
//
// void meam_setup_param(int *, double *, int *, int *, int *);
//
// in pair_meam.cpp
//
// meam_setup_param(&which,&value,&nindex,index,&errorflag);
//
//
//
// The "which" argument corresponds to the index of the "keyword" array
// in pair_meam.cpp:
//
// 0 = Ec_meam
// 1 = alpha_meam
// 2 = rho0_meam
// 3 = delta_meam
// 4 = lattce_meam
// 5 = attrac_meam
// 6 = repuls_meam
// 7 = nn2_meam
// 8 = Cmin_meam
// 9 = Cmax_meam
// 10 = rc_meam
// 11 = delr_meam
// 12 = augt1
// 13 = gsmooth_factor
// 14 = re_meam
// 15 = ialloy
// 16 = mixture_ref_t
// 17 = erose_form
// 18 = zbl_meam
// 19 = emb_lin_neg
// 20 = bkgd_dyn
void
meam_setup_param_(int* which_p, double* value_p, int* nindex_p,
int* index /*index(3)*/, int* errorflag)
{
//: index[0..2]
int i1, i2, val;
*errorflag = 0;
int which = *which_p;
double value = *value_p;
int nindex = *nindex_p;
switch (which) {
// 0 = Ec_meam
case 0:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.Ec_meam[index[0]][index[1]] = value;
break;
// 1 = alpha_meam
case 1:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.alpha_meam[index[0]][index[1]] = value;
break;
// 2 = rho0_meam
case 2:
meam_checkindex(1, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.rho0_meam[index[0]] = value;
break;
// 3 = delta_meam
case 3:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.delta_meam[index[0]][index[1]] = value;
break;
// 4 = lattce_meam
case 4:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
val = (int)value;
if (val == 0)
meam_data.lattce_meam[index[0]][index[1]] = FCC;
else if (val == 1)
meam_data.lattce_meam[index[0]][index[1]] = BCC;
else if (val == 2)
meam_data.lattce_meam[index[0]][index[1]] = HCP;
else if (val == 3)
meam_data.lattce_meam[index[0]][index[1]] = DIM;
else if (val == 4)
meam_data.lattce_meam[index[0]][index[1]] = DIA;
else if (val == 5)
meam_data.lattce_meam[index[0]][index[1]] = B1;
else if (val == 6)
meam_data.lattce_meam[index[0]][index[1]] = C11;
else if (val == 7)
meam_data.lattce_meam[index[0]][index[1]] = L12;
else if (val == 8)
meam_data.lattce_meam[index[0]][index[1]] = B2;
break;
// 5 = attrac_meam
case 5:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.attrac_meam[index[0]][index[1]] = value;
break;
// 6 = repuls_meam
case 6:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.repuls_meam[index[0]][index[1]] = value;
break;
// 7 = nn2_meam
case 7:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
i1 = min(index[0], index[1]);
i2 = max(index[0], index[1]);
meam_data.nn2_meam[i1][i2] = (int)value;
break;
// 8 = Cmin_meam
case 8:
meam_checkindex(3, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.Cmin_meam[index[0]][index[1]][index[2]] = value;
break;
// 9 = Cmax_meam
case 9:
meam_checkindex(3, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.Cmax_meam[index[0]][index[1]][index[2]] = value;
break;
// 10 = rc_meam
case 10:
meam_data.rc_meam = value;
break;
// 11 = delr_meam
case 11:
meam_data.delr_meam = value;
break;
// 12 = augt1
case 12:
meam_data.augt1 = (int)value;
break;
// 13 = gsmooth
case 13:
meam_data.gsmooth_factor = value;
break;
// 14 = re_meam
case 14:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
meam_data.re_meam[index[0]][index[1]] = value;
break;
// 15 = ialloy
case 15:
meam_data.ialloy = (int)value;
break;
// 16 = mixture_ref_t
case 16:
meam_data.mix_ref_t = (int)value;
break;
// 17 = erose_form
case 17:
meam_data.erose_form = (int)value;
break;
// 18 = zbl_meam
case 18:
meam_checkindex(2, maxelt, nindex, index, errorflag);
if (*errorflag != 0)
return;
i1 = min(index[0], index[1]);
i2 = max(index[0], index[1]);
meam_data.zbl_meam[i1][i2] = (int)value;
break;
// 19 = emb_lin_neg
case 19:
meam_data.emb_lin_neg = (int)value;
break;
// 20 = bkgd_dyn
case 20:
meam_data.bkgd_dyn = (int)value;
break;
default:
*errorflag = 1;
}
}
}

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