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protect against using multiple fix efield instances. improve error messages.

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This commit is contained in:
Axel Kohlmeyer
2021-10-13 18:26:09 -04:00
parent c8dc6c5010
commit 06ef216e61
1 changed files with 13 additions and 4 deletions
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17
src/REAXFF/fix_qeq_reaxff.cpp
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@ -380,10 +380,19 @@ void FixQEqReaxFF::reallocate_matrix()
void FixQEqReaxFF::init() void FixQEqReaxFF::init()
{ {
if (!atom->q_flag) if (!atom->q_flag)
error->all(FLERR,"Fix qeq/reaxff requires atom attribute q"); error->all(FLERR,"Fix {} requires atom attribute q", style);
if (group->count(igroup) == 0) if (group->count(igroup) == 0)
error->all(FLERR,"Fix qeq/reaxff group has no atoms"); error->all(FLERR,"Fix {} group has no atoms", style);
// there may be only one instance of fix efield
int num_efield = 0;
for (int ifix = 0; ifix < modify->nfix; ++ifix) {
if (utils::strmatch(modify->fix[ifix]->style, "^efield")) ++num_efield;
}
if (num_efield > 1)
error->all(FLERR, "There may be only one fix efield instance used with fix {}", style);
efield = nullptr; efield = nullptr;
int ifix = modify->find_fix_by_style("^efield"); int ifix = modify->find_fix_by_style("^efield");
@ -393,9 +402,9 @@ void FixQEqReaxFF::init()
if (efield) { if (efield) {
efield->init(); efield->init();
if (strcmp(update->unit_style,"real") != 0) if (strcmp(update->unit_style,"real") != 0)
error->all(FLERR,"Must use unit_style real with fix qeq/reax and external fields"); error->all(FLERR,"Must use unit_style real with fix {} and external fields", style);
if (efield->varflag != FixEfield::CONSTANT) if (efield->varflag != FixEfield::CONSTANT)
error->all(FLERR,"Cannot yet use fix qeq/reaxff with variable efield"); error->all(FLERR,"Cannot (yet) use fix {} with variable efield", style);
if (((fabs(efield->ex) > SMALL) && domain->xperiodic) || if (((fabs(efield->ex) > SMALL) && domain->xperiodic) ||
((fabs(efield->ey) > SMALL) && domain->yperiodic) || ((fabs(efield->ey) > SMALL) && domain->yperiodic) ||