214 |
|
} |
215 |
|
|
216 |
|
// do crystal restraint forces for thermodynamic integration |
217 |
< |
if (entry_plug->useSolidThermInt){ |
217 |
> |
if (entry_plug->useSolidThermInt) { |
218 |
|
entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects); |
219 |
|
entry_plug->vHarm = entry_plug->restraint->getVharm(); |
220 |
|
} |
250 |
|
MPIcheckPoint(); |
251 |
|
#endif // is_mpi |
252 |
|
|
253 |
– |
} |
254 |
– |
|
255 |
– |
|
256 |
– |
void ForceFields::initRestraints(){ |
257 |
– |
int i; |
258 |
– |
// store the initial info. |
259 |
– |
// set the omega values to zero |
260 |
– |
for (i=0; i<entry_plug->integrableObjects.size(); i++) |
261 |
– |
entry_plug->integrableObjects[i]->setZangle( 0.0 ); |
262 |
– |
|
263 |
– |
entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects); |
264 |
– |
|
253 |
|
} |
254 |
|
|
267 |
– |
void ForceFields::dumpzAngle(){ |
255 |
|
|
269 |
– |
// store the initial info. |
270 |
– |
entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects); |
256 |
|
|
272 |
– |
} |