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added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special).

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This commit is contained in:
Andrew Jewett
2017-06-28 14:12:03 -07:00
parent 1370385c8c
commit 0c2f7c74be
1 changed files with 20 additions and 0 deletions
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20
src/write_data.cpp
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@ -240,6 +240,26 @@ void WriteData::header()
fprintf(fp,BIGINT_FORMAT " impropers\n",atom->nimpropers);
fprintf(fp,"%d improper types\n",atom->nimpropertypes);
}
if (atom->extra_bond_per_atom > 0) {
fprintf(fp,BIGINT_FORMAT " extra bond per atom\n",
atom->extra_bond_per_atom);
}
if (atom->extra_angle_per_atom > 0) {
fprintf(fp,BIGINT_FORMAT " extra angle per atom\n",
atom->extra_angle_per_atom);
}
if (atom->extra_dihedral_per_atom > 0) {
fprintf(fp,BIGINT_FORMAT " extra dihedral per atom\n",
atom->extra_dihedral_per_atom);
}
if (atom->extra_improper_per_atom > 0) {
fprintf(fp,BIGINT_FORMAT " extra improper per atom\n",
atom->extra_improper_per_atom);
}
if (force->special_extra > 0) {
fprintf(fp,BIGINT_FORMAT " extra special per atom\n",
force->special_extra);
}
}
for (int i = 0; i < modify->nfix; i++)