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corrected remap call and logic for check if correct solver / tolerance combinations are set

This commit is contained in:
Rene Halver 2018-08-22 14:17:21 -06:00
parent cb8482b0e6
commit fd56124a94
1 changed files with 8 additions and 19 deletions
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27
src/USER-SCAFACOS/scafacos.cpp
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@ -222,25 +222,14 @@ void Scafacos::compute(int eflag, int vflag)
// pack coords into xpbc and apply PBC
memcpy(xpbc,&x[0][0],3*nlocal*sizeof(double));
// RENE: remove this section (see RENE below)
//int j = 0;
for (int i = 0; i < nlocal; i++) {
if (domain->xperiodic) domain->remap(&xpbc[3*i]);
if (domain->yperiodic) domain->remap(&xpbc[3*i+1]);
if (domain->zperiodic) domain->remap(&xpbc[3*i+2]);
//j += 3;
}
// RENE: I think the call to domain->remap needs to be this way
// b/c the remap() method checks for PBC and does all 3 dims at once
int j = 0;
for (int i = 0; i < nlocal; i++) {
domain->remap(&xpbc[j]);
j += 3;
if (domain->xperiodic || domain -> yperiodic || domain -> zperiodic){
for (int i = 0; i < nlocal; i++) {
domain->remap(&xpbc[j]);
j += 3;
}
}
// if simulation box has changed, call fcs_tune()
if (box_has_changed()) {
@ -328,20 +317,20 @@ int Scafacos::modify_param(int narg, char **arg)
tolerance_type != FCS_TOLERANCE_TYPE_ENERGY &&
tolerance_type != FCS_TOLERANCE_TYPE_ENERGY_REL
)
) &&
) ||
(
strcmp(method,"p2nfft") == 0 &&
(
tolerance_type != FCS_TOLERANCE_TYPE_FIELD &&
tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL
)
) &&
) ||
(
strcmp(method,"p3m") == 0 &&
(
tolerance_type != FCS_TOLERANCE_TYPE_FIELD
)
) &&
) ||
(
strcmp(method,"ewald") == 0 &&
(