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meam_setup_param.cpp
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Sat, May 25, 16:34

meam_setup_param.cpp
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#include "meam.h"
#include <algorithm>
using namespace LAMMPS_NS;
//
// do a sanity check on index parameters
void
MEAM::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] < 0) || (idx[i] >= lim)) {
*ierr = 3;
return;
}
}
}
// 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::meam_setup_param(int which, double value, int nindex, int* index /*index(3)*/, int* errorflag)
{
//: index[0..2]
int i1, i2;
lattice_t vlat;
*errorflag = 0;
switch (which) {
// 0 = Ec_meam
case 0:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->Ec_meam[index[0]][index[1]] = value;
break;
// 1 = alpha_meam
case 1:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->alpha_meam[index[0]][index[1]] = value;
break;
// 2 = rho0_meam
case 2:
meam_checkindex(1, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->rho0_meam[index[0]] = value;
break;
// 3 = delta_meam
case 3:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->delta_meam[index[0]][index[1]] = value;
break;
// 4 = lattce_meam
case 4:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
vlat = (lattice_t)value;
this->lattce_meam[index[0]][index[1]] = vlat;
break;
// 5 = attrac_meam
case 5:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->attrac_meam[index[0]][index[1]] = value;
break;
// 6 = repuls_meam
case 6:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->repuls_meam[index[0]][index[1]] = value;
break;
// 7 = nn2_meam
case 7:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
i1 = std::min(index[0], index[1]);
i2 = std::max(index[0], index[1]);
this->nn2_meam[i1][i2] = (int)value;
break;
// 8 = Cmin_meam
case 8:
meam_checkindex(3, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->Cmin_meam[index[0]][index[1]][index[2]] = value;
break;
// 9 = Cmax_meam
case 9:
meam_checkindex(3, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->Cmax_meam[index[0]][index[1]][index[2]] = value;
break;
// 10 = rc_meam
case 10:
this->rc_meam = value;
break;
// 11 = delr_meam
case 11:
this->delr_meam = value;
break;
// 12 = augt1
case 12:
this->augt1 = (int)value;
break;
// 13 = gsmooth
case 13:
this->gsmooth_factor = value;
break;
// 14 = re_meam
case 14:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->re_meam[index[0]][index[1]] = value;
break;
// 15 = ialloy
case 15:
this->ialloy = (int)value;
break;
// 16 = mixture_ref_t
case 16:
this->mix_ref_t = (int)value;
break;
// 17 = erose_form
case 17:
this->erose_form = (int)value;
break;
// 18 = zbl_meam
case 18:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
i1 = std::min(index[0], index[1]);
i2 = std::max(index[0], index[1]);
this->zbl_meam[i1][i2] = (int)value;
break;
// 19 = emb_lin_neg
case 19:
this->emb_lin_neg = (int)value;
break;
// 20 = bkgd_dyn
case 20:
this->bkgd_dyn = (int)value;
break;
default:
*errorflag = 1;
}
}

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