| 122 |
|
Mat3x3d tensor; |
| 123 |
|
double pressure; |
| 124 |
|
|
| 125 |
< |
this->getPressureTensor(tensor); |
| 125 |
> |
tensor = getPressureTensor(); |
| 126 |
|
|
| 127 |
|
pressure = OOPSEConstant::pressureConvert * (tensor(0, 0) + tensor(1, 1) + tensor(2, 2)) / 3.0; |
| 128 |
|
|
| 129 |
|
return pressure; |
| 130 |
|
} |
| 131 |
|
|
| 132 |
< |
void Thermo::getPressureTensor(Mat3x3d pressureTensor) { |
| 132 |
> |
Mat3x3d Thermo::getPressureTensor() { |
| 133 |
|
// returns pressure tensor in units amu*fs^-2*Ang^-1 |
| 134 |
|
// routine derived via viral theorem description in: |
| 135 |
|
// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
| 136 |
< |
|
| 136 |
> |
Mat3x3d pressureTensor; |
| 137 |
|
Mat3x3d p_local(0.0); |
| 138 |
|
Mat3x3d p_global(0.0); |
| 139 |
|
|
| 162 |
|
Mat3x3d tau = curSnapshot->statData.getTau(); |
| 163 |
|
|
| 164 |
|
pressureTensor = p_global + OOPSEConstant::energyConvert/volume * tau; |
| 165 |
+ |
|
| 166 |
+ |
return pressureTensor; |
| 167 |
|
} |
| 168 |
|
|
| 169 |
+ |
void Thermo::saveStat(){ |
| 170 |
+ |
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 171 |
+ |
Stats& stat = currSnapshot->statData; |
| 172 |
+ |
|
| 173 |
+ |
stat[Stats::KINETIC_ENERGY] = getKinetic(); |
| 174 |
+ |
stat[Stats::POTENTIAL_ENERGY] = getPotential(); |
| 175 |
+ |
stat[Stats::TOTAL_ENERGY] = stat[Stats::KINETIC_ENERGY] + stat[Stats::POTENTIAL_ENERGY] ; |
| 176 |
+ |
stat[Stats::TEMPERATURE] = getTemperature(); |
| 177 |
+ |
stat[Stats::PRESSURE] = getPressure(); |
| 178 |
+ |
stat[Stats::VOLUME] = getVolume(); |
| 179 |
+ |
|
| 180 |
+ |
/**@todo need refactorying*/ |
| 181 |
+ |
//Conserved Quantity is set by integrator and time is set by setTime |
| 182 |
+ |
|
| 183 |
+ |
} |
| 184 |
+ |
|
| 185 |
|
} //end namespace oopse |
