| 64 |
|
int i; |
| 65 |
|
int j; |
| 66 |
|
int k; |
| 67 |
+ |
RealType mass; |
| 68 |
|
RealType kinetic = 0.0; |
| 69 |
|
RealType kinetic_global = 0.0; |
| 70 |
|
|
| 72 |
|
for (integrableObject = mol->beginIntegrableObject(iiter); integrableObject != NULL; |
| 73 |
|
integrableObject = mol->nextIntegrableObject(iiter)) { |
| 74 |
|
|
| 75 |
< |
RealType mass = integrableObject->getMass(); |
| 76 |
< |
Vector3d vel = integrableObject->getVel(); |
| 75 |
> |
mass = integrableObject->getMass(); |
| 76 |
> |
vel = integrableObject->getVel(); |
| 77 |
|
|
| 78 |
|
kinetic += mass * (vel[0]*vel[0] + vel[1]*vel[1] + vel[2]*vel[2]); |
| 79 |
|
|
| 178 |
|
return pressure; |
| 179 |
|
} |
| 180 |
|
|
| 180 |
– |
|
| 181 |
– |
|
| 181 |
|
Mat3x3d Thermo::getPressureTensor() { |
| 182 |
|
// returns pressure tensor in units amu*fs^-2*Ang^-1 |
| 183 |
|
// routine derived via viral theorem description in: |
| 209 |
|
RealType volume = this->getVolume(); |
| 210 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 211 |
|
Mat3x3d tau = curSnapshot->statData.getTau(); |
| 212 |
< |
|
| 212 |
> |
|
| 213 |
|
pressureTensor = (p_global + OOPSEConstant::energyConvert* tau)/volume; |
| 214 |
< |
|
| 214 |
> |
|
| 215 |
|
return pressureTensor; |
| 216 |
|
} |
| 217 |
|
|
| 218 |
+ |
|
| 219 |
|
void Thermo::saveStat(){ |
| 220 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 221 |
|
Stats& stat = currSnapshot->statData; |
