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Moving update/special/bonds into bond style to ensure correct fix ordering

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This commit is contained in:
Joel Thomas Clemmer
2021-11-07 17:55:53 -07:00
parent f5626a2b9d
commit acb1c8e7f2
12 changed files with 161 additions and 152 deletions
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32
src/MISC/pair_tracker.cpp
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@ -385,33 +385,35 @@ void PairTracker::init_style()
"Pair tracker incompatible with granular pairstyles that extend beyond contact");
// check for FixFreeze and set freeze_group_bit
int ifix = modify->find_fix_by_style("^freeze");
if (ifix < 0) freeze_group_bit = 0;
else freeze_group_bit = modify->fix[ifix]->groupbit;
auto fixlist = modify->get_fix_by_style("^freeze");
if (fixlist.size() == 0)
freeze_group_bit = 0;
else if (fixlist.size() > 1)
error->all(FLERR, "Only one fix freeze command at a time allowed");
else
freeze_group_bit = fixlist.front()->groupbit;
// check for FixPour and FixDeposit so can extract particle radii
int ipour;
for (ipour = 0; ipour < modify->nfix; ipour++)
if (strcmp(modify->fix[ipour]->style, "pour") == 0) break;
if (ipour == modify->nfix) ipour = -1;
int idep;
for (idep = 0; idep < modify->nfix; idep++)
if (strcmp(modify->fix[idep]->style, "deposit") == 0) break;
if (idep == modify->nfix) idep = -1;
auto pours = modify->get_fix_by_style("^pour");
auto deps = modify->get_fix_by_style("^deposit");
// set maxrad_dynamic and maxrad_frozen for each type
// include future FixPour and FixDeposit particles as dynamic
int itype;
for (i = 1; i <= atom->ntypes; i++) {
onerad_dynamic[i] = onerad_frozen[i] = 0.0;
if (ipour >= 0) {
for (auto &ipour : pours) {
itype = i;
onerad_dynamic[i] = *((double *) modify->fix[ipour]->extract("radius", itype));
double maxrad = *((double *) ipour->extract("radius", itype));
if (maxrad > 0.0) onerad_dynamic[i] = maxrad;
}
if (idep >= 0) {
for (auto &idep : deps) {
itype = i;
onerad_dynamic[i] = *((double *) modify->fix[idep]->extract("radius", itype));
double maxrad = *((double *) idep->extract("radius", itype));
if (maxrad > 0.0) onerad_dynamic[i] = maxrad;
}
}