| 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; |
| 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; |
