| 83 |
|
delete randNumGen_; |
| 84 |
|
} |
| 85 |
|
|
| 86 |
< |
void Velocitizer::velocitize(double temperature) { |
| 86 |
> |
void Velocitizer::velocitize(RealType temperature) { |
| 87 |
|
Vector3d aVel; |
| 88 |
|
Vector3d aJ; |
| 89 |
|
Mat3x3d I; |
| 91 |
|
int m; |
| 92 |
|
int n; |
| 93 |
|
Vector3d vdrift; |
| 94 |
< |
double vbar; |
| 94 |
> |
RealType vbar; |
| 95 |
|
/**@todo refactory kb */ |
| 96 |
< |
const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc. |
| 97 |
< |
double av2; |
| 98 |
< |
double kebar; |
| 96 |
> |
const RealType kb = 8.31451e-7; // kb in amu, angstroms, fs, etc. |
| 97 |
> |
RealType av2; |
| 98 |
> |
RealType kebar; |
| 99 |
|
|
| 100 |
|
Globals * simParams = info_->getSimParams(); |
| 101 |
|
|
| 157 |
|
|
| 158 |
|
removeComDrift(); |
| 159 |
|
// Remove angular drift if we are not using periodic boundary conditions. |
| 160 |
< |
if(!simParams->getPBC()) removeAngularDrift(); |
| 160 |
> |
if(!simParams->getUsePeriodicBoundaryConditions()) removeAngularDrift(); |
| 161 |
|
|
| 162 |
|
} |
| 163 |
|
|
| 210 |
|
*/ |
| 211 |
|
|
| 212 |
|
inertiaTensor =inertiaTensor.inverse(); |
| 213 |
+ |
/* |
| 214 |
|
std::cerr << "Inertia Tensor after inverse is " |
| 215 |
|
<< inertiaTensor << std::endl; |
| 216 |
< |
|
| 216 |
> |
*/ |
| 217 |
|
omega = inertiaTensor*angularMomentum; |
| 218 |
|
|
| 219 |
|
SimInfo::MoleculeIterator i; |
