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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11908 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-02 22:15:13 +00:00
parent 8bee4ef596
commit 3b7123bec2
3 changed files with 28 additions and 26 deletions
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34
src/write_data.cpp
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@ -218,21 +218,25 @@ void WriteData::header()
fprintf(fp,BIGINT_FORMAT " atoms\n",atom->natoms);
fprintf(fp,"%d atom types\n",atom->ntypes);
if (atom->nbonds || atom->nbondtypes) {
fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds);
fprintf(fp,"%d bond types\n",atom->nbondtypes);
}
if (atom->nangles || atom->nangletypes) {
fprintf(fp,BIGINT_FORMAT " angles\n",nangles);
fprintf(fp,"%d angle types\n",atom->nangletypes);
}
if (atom->ndihedrals || atom->ndihedraltypes) {
fprintf(fp,BIGINT_FORMAT " dihedrals\n",atom->ndihedrals);
fprintf(fp,"%d dihedral types\n",atom->ndihedraltypes);
}
if (atom->nimpropers || atom->nimpropertypes) {
fprintf(fp,BIGINT_FORMAT " impropers\n",atom->nimpropers);
fprintf(fp,"%d improper types\n",atom->nimpropertypes);
// do not write molecular topology info for atom_style template
if (atom->molecular == 1) {
if (atom->nbonds || atom->nbondtypes) {
fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds);
fprintf(fp,"%d bond types\n",atom->nbondtypes);
}
if (atom->nangles || atom->nangletypes) {
fprintf(fp,BIGINT_FORMAT " angles\n",nangles);
fprintf(fp,"%d angle types\n",atom->nangletypes);
}
if (atom->ndihedrals || atom->ndihedraltypes) {
fprintf(fp,BIGINT_FORMAT " dihedrals\n",atom->ndihedrals);
fprintf(fp,"%d dihedral types\n",atom->ndihedraltypes);
}
if (atom->nimpropers || atom->nimpropertypes) {
fprintf(fp,BIGINT_FORMAT " impropers\n",atom->nimpropers);
fprintf(fp,"%d improper types\n",atom->nimpropertypes);
}
}
for (int i = 0; i < modify->nfix; i++)