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fix issues with reading and writing data files for systems without atom IDs

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This commit is contained in:
Axel Kohlmeyer
2024-01-31 20:20:35 -05:00
parent 5599d1843a
commit 17f869bf5e
4 changed files with 130 additions and 6 deletions
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11
src/write_data.cpp
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@ -191,8 +191,7 @@ void WriteData::write(const std::string &file)
if (me == 0) {
fp = fopen(file.c_str(),"w");
if (fp == nullptr)
error->one(FLERR,"Cannot open data file {}: {}",
file, utils::getsyserror());
error->one(FLERR,"Cannot open data file {}: {}", file, utils::getsyserror());
}
// proc 0 writes header, ntype-length arrays, force fields
@ -206,9 +205,15 @@ void WriteData::write(const std::string &file)
}
// per atom info in Atoms and Velocities sections
// must not write velocities without tags since we cannot read them back
if (natoms) atoms();
if (natoms) velocities();
if (atom->tag_enable) {
if (natoms) velocities();
} else {
if (me == 0)
error->warning(FLERR, "Not writing Velocities section of data file without atom IDs");
}
// molecular topology info if defined
// do not write molecular topology for atom_style template