| 759 |
|
if ( simParams_->getAccumulateBoxDipole() ) { |
| 760 |
|
calcBoxDipole_ = true; |
| 761 |
|
} |
| 762 |
< |
|
| 762 |
> |
|
| 763 |
|
set<AtomType*>::iterator i; |
| 764 |
|
set<AtomType*> atomTypes; |
| 765 |
|
atomTypes = getSimulatedAtomTypes(); |
| 772 |
|
usesMetallic |= (*i)->isMetal(); |
| 773 |
|
usesDirectional |= (*i)->isDirectional(); |
| 774 |
|
} |
| 775 |
< |
|
| 775 |
> |
|
| 776 |
|
#ifdef IS_MPI |
| 777 |
|
int temp; |
| 778 |
|
temp = usesDirectional; |
| 779 |
|
MPI_Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 780 |
< |
|
| 780 |
> |
|
| 781 |
|
temp = usesMetallic; |
| 782 |
|
MPI_Allreduce(&temp, &usesMetallicAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 783 |
< |
|
| 783 |
> |
|
| 784 |
|
temp = usesElectrostatic; |
| 785 |
|
MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 786 |
+ |
#else |
| 787 |
+ |
|
| 788 |
+ |
usesDirectionalAtoms_ = usesDirectional; |
| 789 |
+ |
usesMetallicAtoms_ = usesMetallic; |
| 790 |
+ |
usesElectrostaticAtoms_ = usesElectrostatic; |
| 791 |
+ |
|
| 792 |
|
#endif |
| 793 |
+ |
|
| 794 |
+ |
requiresPrepair_ = usesMetallicAtoms_ ? true : false; |
| 795 |
+ |
requiresSkipCorrection_ = usesElectrostaticAtoms_ ? true : false; |
| 796 |
+ |
requiresSelfCorrection_ = usesElectrostaticAtoms_ ? true : false; |
| 797 |
|
} |
| 798 |
|
|
| 799 |
|
|
| 859 |
|
massFactors_.clear(); |
| 860 |
|
massFactors_.resize(getNAtoms(), 1.0); |
| 861 |
|
|
| 862 |
+ |
cerr << "mfs in si = " << massFactors_.size() << "\n"; |
| 863 |
|
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
| 864 |
|
for (cg = mol->beginCutoffGroup(ci); cg != NULL; |
| 865 |
|
cg = mol->nextCutoffGroup(ci)) { |
