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support for other vector fields in read_data

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This commit is contained in:
Steve Plimpton
2023-09-13 09:29:56 -06:00
parent e20e3972d2
commit dec245c67b
16 changed files with 110 additions and 32 deletions
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10
src/read_data.cpp
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@ -1062,6 +1062,12 @@ void ReadData::command(int narg, char **arg)
atom->avec->grow(atom->nmax);
}
// if general triclinic, perform general to restricted rotation operation
// on any quantities read from data file which require it
if (triclinic_general)
atom->avec->data_general_to_restricted(nlocal_previous, atom->nlocal);
// init per-atom fix/compute/variable values for created atoms
atom->data_fix_compute_variable(nlocal_previous, atom->nlocal);
@ -1518,8 +1524,8 @@ void ReadData::atoms()
if (eof) error->all(FLERR, "Unexpected end of data file");
if (tlabelflag && !lmap->is_complete(Atom::ATOM))
error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, triclinic_general,
shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom);
atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset,
shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom, triclinic_general);
nread += nchunk;
}