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use get_(fix|compute)_by_id() instead of find_(fix|compute)()

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This commit is contained in:
Axel Kohlmeyer
2021-10-20 02:47:26 -04:00
parent 8cd4460c62
commit 2e362b1f3f
10 changed files with 268 additions and 345 deletions
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20
src/reset_mol_ids.cpp
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@ -151,24 +151,14 @@ void ResetMolIDs::create_computes(char *fixid, char *groupid)
// 'fixid' allows for creating independent instances of the computes
idfrag = fmt::format("{}_reset_mol_ids_FRAGMENT_ATOM",fixid);
if (singleflag)
modify->add_compute(fmt::format("{} {} fragment/atom single yes",idfrag,groupid));
else
modify->add_compute(fmt::format("{} {} fragment/atom single no",idfrag,groupid));
auto use_single = singleflag ? "yes" : "no";
cfa = (ComputeFragmentAtom *)
modify->add_compute(fmt::format("{} {} fragment/atom single {}",idfrag,groupid,use_single));
idchunk = fmt::format("{}_reset_mol_ids_CHUNK_ATOM",fixid);
if (compressflag)
modify->add_compute(fmt::format("{} {} chunk/atom molecule compress yes",
idchunk,groupid));
int icompute = modify->find_compute(idfrag);
cfa = (ComputeFragmentAtom *) modify->compute[icompute];
if (compressflag) {
icompute = modify->find_compute(idchunk);
cca = (ComputeChunkAtom *) modify->compute[icompute];
}
cca = (ComputeChunkAtom *)
modify->add_compute(fmt::format("{} {} chunk/atom molecule compress yes",idchunk,groupid));
}
/* ----------------------------------------------------------------------