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make computes rdf and adf error out multi cutoff neighbor lists if needed

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This commit is contained in:
Axel Kohlmeyer
2024-03-03 12:27:39 -05:00
parent a776d8425f
commit 2809428fe2
6 changed files with 108 additions and 91 deletions
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8
src/compute_rdf.cpp
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@ -96,7 +96,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
jlo = new int[npairs];
jhi = new int[npairs];
if (nargpair == 0) {
if (!nargpair) {
ilo[0] = 1; ihi[0] = ntypes;
jlo[0] = 1; jhi[0] = ntypes;
} else {
@ -206,7 +206,11 @@ void ComputeRDF::init()
// than cutoff_user apart, just like a normal neighbor list does
auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
if (cutflag) req->set_cutoff(mycutneigh);
if (cutflag) {
if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'");
req->set_cutoff(mycutneigh);
}
}
/* ---------------------------------------------------------------------- */