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fix bug in writing data

This commit is contained in:
abhishandy 2020-08-03 20:48:37 -04:00
parent de828fceaf
commit a921c44a4f
1 changed files with 10 additions and 4 deletions
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14
src/USER-MISC/pair_cosine_squared.cpp
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@ -323,8 +323,11 @@ void PairCosineSquared::read_restart_settings(FILE *fp)
void PairCosineSquared::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i],
cut[i][i], wcaflag[i][i]);
{
fprintf(fp, "%d %g %g %g", i, epsilon[i][i], sigma[i][i], cut[i][i]);
if (wcaflag[i][i]) fprintf(fp, " wca");
fprintf(fp, "\n");
}
}
/* ----------------------------------------------------------------------
@ -335,8 +338,11 @@ void PairCosineSquared::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 %d\n", i, j, epsilon[i][j], sigma[i][j],
cut[i][j], wcaflag[i][j]);
{
fprintf(fp, "%d %d %g %g %g", i, j, epsilon[i][j], sigma[i][j], cut[i][j]);
if (wcaflag[i][j]) fprintf(fp, " wca");
fprintf(fp, "\n");
}
}
/* ---------------------------------------------------------------------- */