ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

18
src/fix_property_atom.cpp
View File

@ -327,8 +327,9 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
write section keyword for Mth data section to file write a Molecules or Charges section if that is only field
use Molecules or Charges if that is only field, else use fix ID manages by this fix instance. Otherwise write everything
to the section labeled by the fix ID
only called by proc 0 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"); if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\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);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------