[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/ForceFields.cpp

Comparing trunk/OOPSE-4/src/UseTheForce/ForceFields.cpp (file contents):
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 1772 by chrisfen, Tue Nov 23 22:48:31 2004 UTC

#	Line 214 \| Line 214 \| void ForceFields::doForces( int calcPot, int calcStres
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		}
#	Line 250 \| Line 250 \| void ForceFields::initFortran(int useReactionField ){
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	–	}

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