| 291 |
|
currProp.Xirrr(2,1) = tokenizer.nextTokenAsDouble(); |
| 292 |
|
currProp.Xirrr(2,2) = tokenizer.nextTokenAsDouble(); |
| 293 |
|
|
| 294 |
< |
SquareMatrix<double, 6> Xir; |
| 294 |
> |
SquareMatrix<RealType, 6> Xir; |
| 295 |
|
Xir.setSubMatrix(0, 0, currProp.Xirtt); |
| 296 |
|
Xir.setSubMatrix(0, 3, currProp.Xirrt); |
| 297 |
|
Xir.setSubMatrix(3, 0, currProp.Xirtr); |
| 317 |
|
Mat3x3d Atrans; |
| 318 |
|
Vector3d Tb; |
| 319 |
|
Vector3d ji; |
| 320 |
< |
double mass; |
| 320 |
> |
RealType mass; |
| 321 |
|
unsigned int index = 0; |
| 322 |
|
bool doLangevinForces; |
| 323 |
|
bool freezeMolecule; |
| 325 |
|
|
| 326 |
|
fdf = 0; |
| 327 |
|
for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
| 328 |
< |
|
| 328 |
> |
|
| 329 |
> |
doLangevinForces = true; |
| 330 |
> |
freezeMolecule = false; |
| 331 |
> |
|
| 332 |
|
if (sphericalBoundaryConditions_) { |
| 333 |
|
|
| 334 |
|
Vector3d molPos = mol->getCom(); |
| 335 |
< |
double molRad = molPos.length(); |
| 335 |
> |
RealType molRad = molPos.length(); |
| 336 |
|
|
| 337 |
|
doLangevinForces = false; |
| 335 |
– |
freezeMolecule = false; |
| 338 |
|
|
| 339 |
|
if (molRad > langevinBufferRadius_) { |
| 340 |
|
doLangevinForces = true; |
| 415 |
|
ForceManager::postCalculation(); |
| 416 |
|
} |
| 417 |
|
|
| 418 |
< |
void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, double variance) { |
| 418 |
> |
void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance) { |
| 419 |
|
|
| 420 |
|
|
| 421 |
< |
Vector<double, 6> Z; |
| 422 |
< |
Vector<double, 6> generalForce; |
| 421 |
> |
Vector<RealType, 6> Z; |
| 422 |
> |
Vector<RealType, 6> generalForce; |
| 423 |
|
|
| 424 |
|
|
| 425 |
|
Z[0] = randNumGen_.randNorm(0, variance); |
