| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
|
*/ |
| 42 |
|
|
| 43 |
|
/** |
| 53 |
|
|
| 54 |
|
StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) : |
| 55 |
|
objType_(objType), storage_(storage), snapshotMan_(NULL), |
| 56 |
< |
linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1), |
| 57 |
< |
globalIntegrableObjectIndex_(-1){ |
| 57 |
< |
} |
| 56 |
> |
linear_(false), linearAxis_(-1), globalIndex_(-1), |
| 57 |
> |
globalIntegrableObjectIndex_(-1), localIndex_(-1) {} |
| 58 |
|
|
| 59 |
< |
StuntDouble::~StuntDouble() { |
| 59 |
> |
StuntDouble::~StuntDouble() {} |
| 60 |
|
|
| 61 |
– |
} |
| 62 |
– |
|
| 61 |
|
void StuntDouble::zeroForcesAndTorques() { |
| 62 |
< |
setFrc(V3Zero); |
| 63 |
< |
setTrq(V3Zero); |
| 64 |
< |
setParticlePot(0.0); |
| 62 |
> |
int sl = (snapshotMan_->getCurrentSnapshot()->*storage_).getStorageLayout(); |
| 63 |
> |
|
| 64 |
> |
if (sl & DataStorage::dslForce) |
| 65 |
> |
setFrc(V3Zero); |
| 66 |
> |
if (sl & DataStorage::dslTorque) |
| 67 |
> |
setTrq(V3Zero); |
| 68 |
> |
if (sl & DataStorage::dslParticlePot) |
| 69 |
> |
setParticlePot(0.0); |
| 70 |
> |
if (sl & DataStorage::dslFlucQForce) |
| 71 |
> |
setFlucQFrc(0.0); |
| 72 |
> |
if (sl & DataStorage::dslElectricField) |
| 73 |
> |
setElectricField(V3Zero); |
| 74 |
|
} |
| 75 |
|
void StuntDouble::addProperty(GenericData* genData) { |
| 76 |
|
properties_.addProperty(genData); |
