| 184 |
|
double vcom[3]; |
| 185 |
|
double p_local[9], p_global[9]; |
| 186 |
|
double theBox[3]; |
| 187 |
< |
double* tau; |
| 187 |
> |
//double* tau; |
| 188 |
|
int i, nMols; |
| 189 |
|
Molecule* molecules; |
| 190 |
|
|
| 191 |
|
nMols = entry_plug->n_mol; |
| 192 |
|
molecules = entry_plug->molecules; |
| 193 |
< |
tau = entry_plug->tau; |
| 193 |
> |
//tau = entry_plug->tau; |
| 194 |
|
|
| 195 |
|
// use velocities of molecular centers of mass and molecular masses: |
| 196 |
|
for (i=0; i < 9; i++) { |
| 227 |
|
volume = theBox[0] * theBox[1] * theBox[2]; |
| 228 |
|
|
| 229 |
|
for(i=0; i<9; i++) { |
| 230 |
< |
press[i] = (p_global[i] - tau[i]*e_convert) / volume; |
| 230 |
> |
press[i] = (p_global[i] - entry_plug->tau[i]*e_convert) / volume; |
| 231 |
|
} |
| 232 |
|
} |
| 233 |
|
|
