| 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 |
|
*/ |
| 62 |
|
} |
| 63 |
|
|
| 64 |
|
void StuntDouble::zeroForcesAndTorques() { |
| 65 |
< |
setFrc(V3Zero); |
| 66 |
< |
setTrq(V3Zero); |
| 67 |
< |
setParticlePot(0.0); |
| 65 |
> |
int sl = (snapshotMan_->getCurrentSnapshot()->*storage_).getStorageLayout(); |
| 66 |
> |
|
| 67 |
> |
if (sl & DataStorage::dslForce) |
| 68 |
> |
setFrc(V3Zero); |
| 69 |
> |
if (sl & DataStorage::dslTorque) |
| 70 |
> |
setTrq(V3Zero); |
| 71 |
> |
if (sl & DataStorage::dslParticlePot) |
| 72 |
> |
setParticlePot(0.0); |
| 73 |
> |
if (sl & DataStorage::dslFlucQForce) |
| 74 |
> |
setFlucQFrc(0.0); |
| 75 |
> |
if (sl & DataStorage::dslElectricField) |
| 76 |
> |
setElectricField(V3Zero); |
| 77 |
|
} |
| 78 |
|
void StuntDouble::addProperty(GenericData* genData) { |
| 79 |
|
properties_.addProperty(genData); |
