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 |
|
|
202 |
|
|
203 |
|
info_->getInertiaTensor(inertiaTensor,angularMomentum); |
204 |
|
// We now need the inverse of the inertia tensor. |
205 |
< |
|
205 |
> |
/* |
206 |
|
std::cerr << "Angular Momentum before is " |
207 |
|
<< angularMomentum << std::endl; |
208 |
|
std::cerr << "Inertia Tensor before is " |
209 |
|
<< inertiaTensor << std::endl; |
210 |
+ |
*/ |
211 |
|
|
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; |
235 |
|
} |
236 |
|
|
237 |
|
angularMomentum = info_->getAngularMomentum(); |
238 |
+ |
/* |
239 |
|
std::cerr << "Angular Momentum after is " |
240 |
|
<< angularMomentum << std::endl; |
241 |
< |
|
241 |
> |
*/ |
242 |
|
|
243 |
|
} |
244 |
|
|