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write a comment to the custom data file section with the column assignment

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This commit is contained in:
Axel Kohlmeyer
2021-03-14 15:36:09 -04:00
parent 3642dcfedb
commit a6e6f43d55
1 changed files with 15 additions and 3 deletions
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18
src/fix_property_atom.cpp
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@ -327,8 +327,9 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
}
/* ----------------------------------------------------------------------
write section keyword for Mth data section to file
use Molecules or Charges if that is only field, else use fix ID
write a Molecules or Charges section if that is only field
manages by this fix instance. Otherwise write everything
to the section labeled by the fix ID
only called by proc 0
------------------------------------------------------------------------- */
@ -336,7 +337,18 @@ void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp)
{
if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
else fprintf(fp,"\n%s\n\n",id);
else {
fprintf(fp,"\n%s #",id);
// write column hint as comment
for (int i = 0; i < nvalue; ++i) {
if (style[i] == MOLECULE) fputs(" mol",fp);
else if (style[i] == CHARGE) fputs(" q",fp);
else if (style[i] == RMASS) fputs(" rmass",fp);
else if (style[i] == INTEGER) fprintf(fp," i_%s", atom->iname[index[i]]);
else if (style[i] == DOUBLE) fprintf(fp, " d_%s", atom->dname[index[i]]);
}
fputs("\n\n",fp);
}
}
/* ----------------------------------------------------------------------