| 83 |
|
|
| 84 |
|
// forces are zeroed here, before any are accumulated. |
| 85 |
|
// NOTE: do not rezero the forces in Fortran. |
| 86 |
< |
|
| 86 |
> |
|
| 87 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; |
| 88 |
|
mol = info_->nextMolecule(mi)) { |
| 89 |
|
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 90 |
|
atom->zeroForcesAndTorques(); |
| 91 |
|
} |
| 92 |
< |
|
| 92 |
> |
|
| 93 |
|
//change the positions of atoms which belong to the rigidbodies |
| 94 |
|
for (rb = mol->beginRigidBody(rbIter); rb != NULL; |
| 95 |
|
rb = mol->nextRigidBody(rbIter)) { |
| 96 |
|
rb->zeroForcesAndTorques(); |
| 97 |
|
} |
| 98 |
+ |
|
| 99 |
|
} |
| 100 |
|
|
| 101 |
|
// Zero out the stress tensor |
| 202 |
|
RealType* A; |
| 203 |
|
RealType* electroFrame; |
| 204 |
|
RealType* rc; |
| 205 |
+ |
RealType* particlePot; |
| 206 |
|
|
| 207 |
|
//get current snapshot from SimInfo |
| 208 |
|
curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 214 |
|
trq = config->getArrayPointer(DataStorage::dslTorque); |
| 215 |
|
A = config->getArrayPointer(DataStorage::dslAmat); |
| 216 |
|
electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame); |
| 217 |
+ |
particlePot = config->getArrayPointer(DataStorage::dslParticlePot); |
| 218 |
|
|
| 219 |
|
//calculate the center of mass of cutoff group |
| 220 |
|
SimInfo::MoleculeIterator mi; |
| 262 |
|
trq, |
| 263 |
|
tau.getArrayPointer(), |
| 264 |
|
longRangePotential, |
| 265 |
< |
&passedCalcPot, |
| 265 |
> |
particlePot, |
| 266 |
> |
&passedCalcPot, |
| 267 |
|
&passedCalcStress, |
| 268 |
|
&isError ); |
| 269 |
|
|
