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enable and (mostly) apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2023-01-26 22:02:12 -05:00
parent 3756520078
commit e7ea5e8bf5
9 changed files with 849 additions and 906 deletions
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96
src/MEAM/meam_setup_param.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -23,8 +22,8 @@ using namespace LAMMPS_NS;
using MathConst::MY_PI;
// do a sanity check on index parameters
void
MEAM::meam_checkindex(int num, int lim, int nidx, int* idx /*idx(3)*/, int* ierr)
void MEAM::meam_checkindex(int num, int lim, int nidx, int *idx /*idx(3)*/, int *ierr)
{
//: idx[0..2]
*ierr = 0;
@ -74,8 +73,8 @@ MEAM::meam_checkindex(int num, int lim, int nidx, int* idx /*idx(3)*/, int* ierr
// 2 = not enough indices given
// 3 = an element index is out of range
void
MEAM::meam_setup_param(int which, double value, int nindex, int* index /*index(3)*/, int* errorflag)
void MEAM::meam_setup_param(int which, double value, int nindex, int *index /*index(3)*/,
int *errorflag)
{
//: index[0..2]
int i1, i2;
@ -86,161 +85,148 @@ MEAM::meam_setup_param(int which, double value, int nindex, int* index /*index(3
// 0 = Ec_meam
case 0:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
this->Ec_meam[index[0]][index[1]] = value;
if (*errorflag != 0) return;
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;
if (*errorflag != 0) return;
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;
if (*errorflag != 0) return;
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;
if (*errorflag != 0) return;
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;
if (*errorflag != 0) return;
vlat = (lattice_t) value;
this->lattce_meam[index[0]][index[1]] = vlat;
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;
if (*errorflag != 0) return;
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;
if (*errorflag != 0) return;
repuls_meam[index[0]][index[1]] = value;
break;
// 7 = nn2_meam
case 7:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
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;
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;
if (*errorflag != 0) return;
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;
if (*errorflag != 0) return;
Cmax_meam[index[0]][index[1]][index[2]] = value;
break;
// 10 = rc_meam
case 10:
this->rc_meam = value;
rc_meam = value;
break;
// 11 = delr_meam
case 11:
this->delr_meam = value;
delr_meam = value;
break;
// 12 = augt1
case 12:
this->augt1 = (int)value;
augt1 = (int) value;
break;
// 13 = gsmooth
case 13:
this->gsmooth_factor = value;
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;
if (*errorflag != 0) return;
re_meam[index[0]][index[1]] = value;
break;
// 15 = ialloy
case 15:
this->ialloy = (int)value;
ialloy = (int) value;
break;
// 16 = mixture_ref_t
case 16:
this->mix_ref_t = (int)value;
mix_ref_t = (int) value;
break;
// 17 = erose_form
case 17:
this->erose_form = (int)value;
erose_form = (int) value;
break;
// 18 = zbl_meam
case 18:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
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;
zbl_meam[i1][i2] = (int) value;
break;
// 19 = emb_lin_neg
case 19:
this->emb_lin_neg = (int)value;
emb_lin_neg = (int) value;
break;
// 20 = bkgd_dyn
case 20:
this->bkgd_dyn = (int)value;
bkgd_dyn = (int) value;
break;
// 21 = theta
// see alloyparams(void) in meam_setup_done.cpp
case 21:
meam_checkindex(2, neltypes, nindex, index, errorflag);
if (*errorflag != 0)
return;
if (*errorflag != 0) return;
i1 = std::min(index[0], index[1]);
i2 = std::max(index[0], index[1]);
// we don't use theta, instead stheta and ctheta
this->stheta_meam[i1][i2] = sin(value/2*MY_PI/180.0);
this->ctheta_meam[i1][i2] = cos(value/2*MY_PI/180.0);
stheta_meam[i1][i2] = sin(value / 2 * MY_PI / 180.0);
ctheta_meam[i1][i2] = cos(value / 2 * MY_PI / 180.0);
break;
default: