| 247 |
|
return props; |
| 248 |
|
} |
| 249 |
|
|
| 250 |
< |
void LDForceManager::postCalculation() { |
| 250 |
> |
void LDForceManager::postCalculation(bool needStress){ |
| 251 |
|
SimInfo::MoleculeIterator i; |
| 252 |
|
Molecule::IntegrableObjectIterator j; |
| 253 |
|
Molecule* mol; |
| 259 |
|
Mat3x3d Atrans; |
| 260 |
|
Vector3d Tb; |
| 261 |
|
Vector3d ji; |
| 262 |
– |
RealType mass; |
| 262 |
|
unsigned int index = 0; |
| 263 |
|
bool doLangevinForces; |
| 264 |
|
bool freezeMolecule; |
| 265 |
|
int fdf; |
| 267 |
– |
int nIntegrated; |
| 268 |
– |
int nFrozen; |
| 266 |
|
|
| 267 |
|
fdf = 0; |
| 268 |
|
|
| 359 |
|
if(!simParams->getUsePeriodicBoundaryConditions()) |
| 360 |
|
veloMunge->removeAngularDrift(); |
| 361 |
|
|
| 362 |
< |
ForceManager::postCalculation(); |
| 362 |
> |
ForceManager::postCalculation(needStress); |
| 363 |
|
} |
| 364 |
|
|
| 365 |
|
void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance) { |
| 367 |
|
|
| 368 |
|
Vector<RealType, 6> Z; |
| 369 |
|
Vector<RealType, 6> generalForce; |
| 373 |
– |
|
| 370 |
|
|
| 371 |
|
Z[0] = randNumGen_.randNorm(0, variance); |
| 372 |
|
Z[1] = randNumGen_.randNorm(0, variance); |
