185 |
|
|
186 |
|
int time; |
187 |
|
|
188 |
+ |
double press[9]; |
189 |
+ |
|
190 |
|
double dt = entry_plug->dt; |
191 |
|
double runTime = entry_plug->run_time; |
192 |
|
double sampleTime = entry_plug->sampleTime; |
306 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
307 |
|
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
308 |
|
|
309 |
< |
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
309 |
> |
if (!strcasecmp( entry_plug->ensemble, "NPT") ) { |
310 |
> |
tStats->getPressureTensor(press); |
311 |
|
myES->NoseHooverAndersonNPT( dt, |
312 |
|
tStats->getKinetic(), |
313 |
< |
tStats->getPressure()); |
313 |
> |
press); |
314 |
> |
} |
315 |
|
|
316 |
|
time = i + 1; |
317 |
|
|
351 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
352 |
|
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
353 |
|
|
354 |
< |
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
354 |
> |
if (!strcasecmp( entry_plug->ensemble, "NPT") ) { |
355 |
> |
tStats->getPressureTensor(press); |
356 |
|
myES->NoseHooverAndersonNPT( dt, |
357 |
|
tStats->getKinetic(), |
358 |
< |
tStats->getPressure()); |
358 |
> |
press); |
359 |
> |
} |
360 |
|
|
361 |
|
time = i + 1; |
362 |
|
|