| 92 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
| 93 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
| 94 |
|
nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
| 95 |
< |
sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) { |
| 95 |
> |
sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false), |
| 96 |
> |
useAtomicVirial_(true) { |
| 97 |
|
|
| 98 |
|
MoleculeStamp* molStamp; |
| 99 |
|
int nMolWithSameStamp; |
| 667 |
|
int useSF; |
| 668 |
|
int useSP; |
| 669 |
|
int useBoxDipole; |
| 670 |
+ |
|
| 671 |
|
std::string myMethod; |
| 672 |
|
|
| 673 |
|
// set the useRF logical |
| 692 |
|
if (simParams_->getAccumulateBoxDipole()) |
| 693 |
|
useBoxDipole = 1; |
| 694 |
|
|
| 695 |
+ |
useAtomicVirial_ = simParams_->getUseAtomicVirial(); |
| 696 |
+ |
|
| 697 |
|
//loop over all of the atom types |
| 698 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 699 |
|
useLennardJones |= (*i)->isLennardJones(); |
| 771 |
|
temp = useBoxDipole; |
| 772 |
|
MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 773 |
|
|
| 774 |
+ |
temp = useAtomicVirial_; |
| 775 |
+ |
MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 776 |
+ |
|
| 777 |
|
#endif |
| 778 |
|
|
| 779 |
|
fInfo_.SIM_uses_PBC = usePBC; |
| 793 |
|
fInfo_.SIM_uses_SF = useSF; |
| 794 |
|
fInfo_.SIM_uses_SP = useSP; |
| 795 |
|
fInfo_.SIM_uses_BoxDipole = useBoxDipole; |
| 796 |
+ |
fInfo_.SIM_uses_AtomicVirial = useAtomicVirial_; |
| 797 |
|
} |
| 798 |
|
|
| 799 |
|
void SimInfo::setupFortranSim() { |
| 881 |
|
|
| 882 |
|
// Setup number of neighbors in neighbor list if present |
| 883 |
|
if (simParams_->haveNeighborListNeighbors()) { |
| 884 |
< |
setNeighbors(simParams_->getNeighborListNeighbors()); |
| 884 |
> |
int nlistNeighbors = simParams_->getNeighborListNeighbors(); |
| 885 |
> |
setNeighbors(&nlistNeighbors); |
| 886 |
|
} |
| 887 |
|
|
| 888 |
|
|
