| 70 |
|
|
| 71 |
|
SimInfo::SimInfo(ForceField* ff, Globals* simParams) : |
| 72 |
|
forceField_(ff), simParams_(simParams), |
| 73 |
< |
ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
| 73 |
> |
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0), |
| 74 |
> |
nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0), |
| 75 |
> |
nConstraints_(0), nFluctuatingCharges_(0), |
| 76 |
|
nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), |
| 77 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
| 78 |
|
nGlobalFluctuatingCharges_(0), nGlobalBonds_(0), nGlobalBends_(0), |
| 79 |
|
nGlobalTorsions_(0), nGlobalInversions_(0), nGlobalConstraints_(0), |
| 80 |
< |
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0), |
| 81 |
< |
nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0), |
| 82 |
< |
nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL), |
| 83 |
< |
topologyDone_(false), calcBoxDipole_(false), useAtomicVirial_(true), |
| 82 |
< |
hasNGlobalConstraints_(false) { |
| 80 |
> |
hasNGlobalConstraints_(false), |
| 81 |
> |
ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
| 82 |
> |
sman_(NULL), topologyDone_(false), calcBoxDipole_(false), |
| 83 |
> |
calcBoxQuadrupole_(false), useAtomicVirial_(true) { |
| 84 |
|
|
| 85 |
|
MoleculeStamp* molStamp; |
| 86 |
|
int nMolWithSameStamp; |
| 752 |
|
|
| 753 |
|
int nproc; |
| 754 |
|
MPI_Comm_size( MPI_COMM_WORLD, &nproc); |
| 754 |
– |
// int nproc = MPI::COMM_WORLD.Get_size(); |
| 755 |
|
|
| 756 |
|
// we need arrays to hold the counts and displacement vectors for |
| 757 |
|
// all processors |
| 761 |
|
// fill the counts array |
| 762 |
|
MPI_Allgather(&count_local, 1, MPI_INT, &counts[0], |
| 763 |
|
1, MPI_INT, MPI_COMM_WORLD); |
| 764 |
– |
// MPI::COMM_WORLD.Allgather(&count_local, 1, MPI::INT, &counts[0], |
| 765 |
– |
// 1, MPI::INT); |
| 764 |
|
|
| 765 |
|
// use the processor counts to compute the displacement array |
| 766 |
|
disps[0] = 0; |
| 777 |
|
MPI_Allgatherv(&foundTypes[0], count_local, MPI_INT, |
| 778 |
|
&ftGlobal[0], &counts[0], &disps[0], |
| 779 |
|
MPI_INT, MPI_COMM_WORLD); |
| 782 |
– |
// MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT, |
| 783 |
– |
// &ftGlobal[0], &counts[0], &disps[0], |
| 784 |
– |
// MPI::INT); |
| 780 |
|
|
| 781 |
|
vector<int>::iterator j; |
| 782 |
|
|
| 823 |
|
if ( simParams_->getAccumulateBoxDipole() ) { |
| 824 |
|
calcBoxDipole_ = true; |
| 825 |
|
} |
| 826 |
+ |
// we only call setAccumulateBoxQuadrupole if the accumulateBoxQuadrupole |
| 827 |
+ |
// parameter is true |
| 828 |
+ |
calcBoxQuadrupole_ = false; |
| 829 |
+ |
if ( simParams_->haveAccumulateBoxQuadrupole() ) |
| 830 |
+ |
if ( simParams_->getAccumulateBoxQuadrupole() ) { |
| 831 |
+ |
calcBoxQuadrupole_ = true; |
| 832 |
+ |
} |
| 833 |
|
|
| 834 |
|
set<AtomType*>::iterator i; |
| 835 |
|
set<AtomType*> atomTypes; |
