| 155 |
|
Molecule::BondIterator bondIter;; |
| 156 |
|
Molecule::BendIterator bendIter; |
| 157 |
|
Molecule::TorsionIterator torsionIter; |
| 158 |
< |
double bondPotential = 0.0; |
| 159 |
< |
double bendPotential = 0.0; |
| 160 |
< |
double torsionPotential = 0.0; |
| 158 |
> |
RealType bondPotential = 0.0; |
| 159 |
> |
RealType bendPotential = 0.0; |
| 160 |
> |
RealType torsionPotential = 0.0; |
| 161 |
|
|
| 162 |
|
//calculate short range interactions |
| 163 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
| 175 |
|
|
| 176 |
|
for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
| 177 |
|
|
| 178 |
< |
double angle; |
| 178 |
> |
RealType angle; |
| 179 |
|
bend->calcForce(angle); |
| 180 |
< |
double currBendPot = bend->getPotential(); |
| 180 |
> |
RealType currBendPot = bend->getPotential(); |
| 181 |
|
bendPotential += bend->getPotential(); |
| 182 |
|
std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend); |
| 183 |
|
if (i == bendDataSets.end()) { |
| 196 |
|
} |
| 197 |
|
|
| 198 |
|
for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { |
| 199 |
< |
double angle; |
| 199 |
> |
RealType angle; |
| 200 |
|
torsion->calcForce(angle); |
| 201 |
< |
double currTorsionPot = torsion->getPotential(); |
| 201 |
> |
RealType currTorsionPot = torsion->getPotential(); |
| 202 |
|
torsionPotential += torsion->getPotential(); |
| 203 |
|
std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion); |
| 204 |
|
if (i == torsionDataSets.end()) { |
| 218 |
|
|
| 219 |
|
} |
| 220 |
|
|
| 221 |
< |
double shortRangePotential = bondPotential + bendPotential + torsionPotential; |
| 221 |
> |
RealType shortRangePotential = bondPotential + bendPotential + torsionPotential; |
| 222 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 223 |
|
curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential; |
| 224 |
|
curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential; |
| 230 |
|
void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) { |
| 231 |
|
Snapshot* curSnapshot; |
| 232 |
|
DataStorage* config; |
| 233 |
< |
double* frc; |
| 234 |
< |
double* pos; |
| 235 |
< |
double* trq; |
| 236 |
< |
double* A; |
| 237 |
< |
double* electroFrame; |
| 238 |
< |
double* rc; |
| 233 |
> |
RealType* frc; |
| 234 |
> |
RealType* pos; |
| 235 |
> |
RealType* trq; |
| 236 |
> |
RealType* A; |
| 237 |
> |
RealType* electroFrame; |
| 238 |
> |
RealType* rc; |
| 239 |
|
|
| 240 |
|
//get current snapshot from SimInfo |
| 241 |
|
curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 272 |
|
} |
| 273 |
|
|
| 274 |
|
//initialize data before passing to fortran |
| 275 |
< |
double longRangePotential[LR_POT_TYPES]; |
| 276 |
< |
double lrPot = 0.0; |
| 275 |
> |
RealType longRangePotential[LR_POT_TYPES]; |
| 276 |
> |
RealType lrPot = 0.0; |
| 277 |
|
|
| 278 |
|
Mat3x3d tau; |
| 279 |
|
short int passedCalcPot = needPotential; |
