| 49 |
|
namespace OpenMD { |
| 50 |
|
|
| 51 |
|
ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) { |
| 52 |
+ |
|
| 53 |
|
sman_ = info_->getSnapshotManager(); |
| 54 |
|
storageLayout_ = sman_->getStorageLayout(); |
| 55 |
|
ff_ = info_->getForceField(); |
| 99 |
|
sdat.atype = atypesLocal[atom1]; |
| 100 |
|
|
| 101 |
|
sdat.pot = &embeddingPot; |
| 102 |
+ |
sdat.excludedPot = &excludedSelfPot; |
| 103 |
|
|
| 104 |
|
if (storageLayout_ & DataStorage::dslElectroFrame) { |
| 105 |
|
sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); |
| 128 |
|
if (storageLayout_ & DataStorage::dslParticlePot) { |
| 129 |
|
sdat.particlePot = &(snap_->atomData.particlePot[atom1]); |
| 130 |
|
} |
| 131 |
+ |
|
| 132 |
+ |
if (storageLayout_ & DataStorage::dslFlucQPosition) { |
| 133 |
+ |
sdat.flucQ = &(snap_->atomData.flucQPos[atom1]); |
| 134 |
+ |
} |
| 135 |
+ |
|
| 136 |
+ |
if (storageLayout_ & DataStorage::dslFlucQForce) { |
| 137 |
+ |
sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]); |
| 138 |
+ |
} |
| 139 |
|
} |
| 140 |
|
|
| 141 |
|
bool ForceDecomposition::checkNeighborList() { |
| 173 |
|
} |
| 174 |
|
|
| 175 |
|
void ForceDecomposition::addToHeatFlux(Vector3d hf) { |
| 176 |
< |
snap_->frameData.conductiveHeatFlux += hf; |
| 176 |
> |
Vector3d chf = snap_->getConductiveHeatFlux(); |
| 177 |
> |
chf += hf; |
| 178 |
> |
snap_->setConductiveHeatFlux(chf); |
| 179 |
|
} |
| 180 |
|
void ForceDecomposition::setHeatFlux(Vector3d hf) { |
| 181 |
< |
snap_->frameData.conductiveHeatFlux = hf; |
| 181 |
> |
snap_->setConductiveHeatFlux(hf); |
| 182 |
|
} |
| 183 |
|
|
| 184 |
|
} |
