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update .clang-format file from src and update files

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This commit is contained in:
Axel Kohlmeyer
2021-05-11 22:48:06 -04:00
parent 68160e3f22
commit 824dff8181
9 changed files with 34 additions and 70 deletions
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34
examples/plugins/pair_morse2.cpp
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@ -110,14 +110,11 @@ void PairMorse2::compute(int eflag, int vflag)
}
if (eflag) {
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) -
offset[itype][jtype];
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype];
evdwl *= factor_lj;
}
if (evflag)
ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely,
delz);
if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
}
}
}
@ -174,8 +171,7 @@ void PairMorse2::settings(int narg, char **arg)
void PairMorse2::coeff(int narg, char **arg)
{
if (narg < 5 || narg > 6)
error->all(FLERR, "Incorrect args for pair coefficients");
if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo, ihi, jlo, jhi;
@ -264,20 +260,14 @@ void PairMorse2::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0)
utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr,
error);
if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
if (setflag[i][j]) {
if (me == 0) {
utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
}
MPI_Bcast(&d0[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world);
@ -332,15 +322,13 @@ void PairMorse2::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j],
cut[i][j]);
fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype,
double rsq, double /*factor_coul*/, double factor_lj,
double &fforce)
double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
double /*factor_coul*/, double factor_lj, double &fforce)
{
double r, dr, dexp, phi;