labels: introduce framework for multiple data files

subsequent data files merge types with first

starting with support for selected atom types sections, will attach small example to PR
This commit is contained in:
Jacob Gissinger
2021-01-08 23:22:19 -05:00
parent d01b19923d
commit 03b697a6e0
7 changed files with 83 additions and 89 deletions

View File

@ -182,17 +182,15 @@ void WriteData::write(const std::string &file)
}
// proc 0 writes header, ntype-length arrays, force fields
// label map must come before coeffs
if (me == 0) {
header();
atom->lmap->write_data(fp); // NOTE: always write for now, for testing
type_arrays();
if (coeffflag) force_fields();
}
// label map before Atoms, Bonds, etc.
if (me == 0) atom->lmap->write_data(fp); // NOTE: always write for now, for testing
// per atom info in Atoms and Velocities sections
if (natoms) atoms();