| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 96 |
|
SimInfo::MoleculeIterator mi; |
| 97 |
|
Molecule* mol; |
| 98 |
|
Molecule::IntegrableObjectIterator ii; |
| 99 |
< |
StuntDouble* integrableObject; |
| 99 |
> |
StuntDouble* sd; |
| 100 |
|
Vector3d frc; |
| 101 |
|
Vector3d trq; |
| 102 |
|
Mat3x3d tempTau; |
| 106 |
|
|
| 107 |
|
curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 108 |
|
|
| 109 |
< |
// now scale forces and torques of all the integrableObjects |
| 109 |
> |
// now scale forces and torques of all the sds |
| 110 |
|
|
| 111 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; |
| 112 |
|
mol = info_->nextMolecule(mi)) { |
| 113 |
< |
for (integrableObject = mol->beginIntegrableObject(ii); |
| 114 |
< |
integrableObject != NULL; |
| 115 |
< |
integrableObject = mol->nextIntegrableObject(ii)) { |
| 116 |
< |
frc = integrableObject->getFrc(); |
| 113 |
> |
|
| 114 |
> |
for (sd = mol->beginIntegrableObject(ii); sd != NULL; |
| 115 |
> |
sd = mol->nextIntegrableObject(ii)) { |
| 116 |
> |
|
| 117 |
> |
frc = sd->getFrc(); |
| 118 |
|
frc *= factor_; |
| 119 |
< |
integrableObject->setFrc(frc); |
| 119 |
> |
sd->setFrc(frc); |
| 120 |
|
|
| 121 |
< |
if (integrableObject->isDirectional()){ |
| 122 |
< |
trq = integrableObject->getTrq(); |
| 121 |
> |
if (sd->isDirectional()){ |
| 122 |
> |
trq = sd->getTrq(); |
| 123 |
|
trq *= factor_; |
| 124 |
< |
integrableObject->setTrq(trq); |
| 124 |
> |
sd->setTrq(trq); |
| 125 |
|
} |
| 126 |
|
} |
| 127 |
|
} |
