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; |
329 |
|
if (sphericalBoundaryConditions_) { |
330 |
|
|
331 |
|
Vector3d molPos = mol->getCom(); |
332 |
< |
double molRad = molPos.length(); |
332 |
> |
RealType molRad = molPos.length(); |
333 |
|
|
334 |
|
doLangevinForces = false; |
335 |
|
freezeMolecule = false; |
413 |
|
ForceManager::postCalculation(); |
414 |
|
} |
415 |
|
|
416 |
< |
void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, double variance) { |
416 |
> |
void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance) { |
417 |
|
|
418 |
|
|
419 |
< |
Vector<double, 6> Z; |
420 |
< |
Vector<double, 6> generalForce; |
419 |
> |
Vector<RealType, 6> Z; |
420 |
> |
Vector<RealType, 6> generalForce; |
421 |
|
|
422 |
|
|
423 |
|
Z[0] = randNumGen_.randNorm(0, variance); |