| 162 |
|
return pressure; |
| 163 |
|
} |
| 164 |
|
|
| 165 |
+ |
double Thermo::getPressure(int direction) { |
| 166 |
+ |
|
| 167 |
+ |
// Relies on the calculation of the full molecular pressure tensor |
| 168 |
+ |
|
| 169 |
+ |
|
| 170 |
+ |
Mat3x3d tensor; |
| 171 |
+ |
double pressure; |
| 172 |
+ |
|
| 173 |
+ |
tensor = getPressureTensor(); |
| 174 |
+ |
|
| 175 |
+ |
pressure = OOPSEConstant::pressureConvert * tensor(direction, direction); |
| 176 |
+ |
|
| 177 |
+ |
return pressure; |
| 178 |
+ |
} |
| 179 |
+ |
|
| 180 |
+ |
|
| 181 |
+ |
|
| 182 |
|
Mat3x3d Thermo::getPressureTensor() { |
| 183 |
|
// returns pressure tensor in units amu*fs^-2*Ang^-1 |
| 184 |
|
// routine derived via viral theorem description in: |
| 227 |
|
stat[Stats::PRESSURE] = getPressure(); |
| 228 |
|
stat[Stats::VOLUME] = getVolume(); |
| 229 |
|
|
| 230 |
+ |
Mat3x3d tensor =getPressureTensor(); |
| 231 |
+ |
stat[Stats::PRESSURE_TENSOR_X] = tensor(0, 0); |
| 232 |
+ |
stat[Stats::PRESSURE_TENSOR_Y] = tensor(1, 1); |
| 233 |
+ |
stat[Stats::PRESSURE_TENSOR_Z] = tensor(2, 2); |
| 234 |
+ |
|
| 235 |
+ |
|
| 236 |
|
/**@todo need refactorying*/ |
| 237 |
|
//Conserved Quantity is set by integrator and time is set by setTime |
| 238 |
|
|
