| 78 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0), |
| 79 |
|
nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0), |
| 80 |
|
nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL), |
| 81 |
< |
topologyDone_(false), calcBoxDipole_(false), useAtomicVirial_(true), |
| 82 |
< |
hasNGlobalConstraints_(false) { |
| 81 |
> |
topologyDone_(false), calcBoxDipole_(false), calcBoxQuadrupole_(false), |
| 82 |
> |
useAtomicVirial_(true), hasNGlobalConstraints_(false) { |
| 83 |
|
|
| 84 |
|
MoleculeStamp* molStamp; |
| 85 |
|
int nMolWithSameStamp; |
| 822 |
|
if ( simParams_->getAccumulateBoxDipole() ) { |
| 823 |
|
calcBoxDipole_ = true; |
| 824 |
|
} |
| 825 |
+ |
// we only call setAccumulateBoxQuadrupole if the accumulateBoxQuadrupole |
| 826 |
+ |
// parameter is true |
| 827 |
+ |
calcBoxQuadrupole_ = false; |
| 828 |
+ |
if ( simParams_->haveAccumulateBoxQuadrupole() ) |
| 829 |
+ |
if ( simParams_->getAccumulateBoxQuadrupole() ) { |
| 830 |
+ |
calcBoxQuadrupole_ = true; |
| 831 |
+ |
} |
| 832 |
|
|
| 833 |
|
set<AtomType*>::iterator i; |
| 834 |
|
set<AtomType*> atomTypes; |
