| 151 |
|
} |
| 152 |
|
|
| 153 |
|
double Thermo::getVolume() { |
| 154 |
– |
double theBox[3]; |
| 154 |
|
|
| 155 |
< |
entry_plug->getBox(theBox); |
| 157 |
< |
return (theBox[0] * theBox[1] * theBox[2]); |
| 155 |
> |
return entry_plug->boxVol; |
| 156 |
|
} |
| 157 |
|
|
| 158 |
|
double Thermo::getPressure() { |
| 159 |
< |
// returns the pressure in units of atm |
| 159 |
> |
|
| 160 |
|
// Relies on the calculation of the full molecular pressure tensor |
| 161 |
|
|
| 162 |
|
const double p_convert = 1.63882576e8; |
| 182 |
|
double vcom[3]; |
| 183 |
|
double p_local[9], p_global[9]; |
| 184 |
|
double theBox[3]; |
| 185 |
< |
double* tau; |
| 185 |
> |
//double* tau; |
| 186 |
|
int i, nMols; |
| 187 |
|
Molecule* molecules; |
| 188 |
|
|
| 189 |
|
nMols = entry_plug->n_mol; |
| 190 |
|
molecules = entry_plug->molecules; |
| 191 |
< |
tau = entry_plug->tau; |
| 191 |
> |
//tau = entry_plug->tau; |
| 192 |
|
|
| 193 |
|
// use velocities of molecular centers of mass and molecular masses: |
| 194 |
|
for (i=0; i < 9; i++) { |
| 220 |
|
} |
| 221 |
|
#endif // is_mpi |
| 222 |
|
|
| 223 |
< |
entry_plug->getBox(theBox); |
| 223 |
> |
volume = entry_plug->boxVol; |
| 224 |
|
|
| 227 |
– |
volume = theBox[0] * theBox[1] * theBox[2]; |
| 228 |
– |
|
| 225 |
|
for(i=0; i<9; i++) { |
| 226 |
< |
press[i] = (p_global[i] - tau[i]*e_convert) / volume; |
| 226 |
> |
press[i] = (p_global[i] - entry_plug->tau[i]*e_convert) / volume; |
| 227 |
|
} |
| 228 |
|
} |
| 229 |
|
|
