[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/ForceFields.cpp

Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 1179 by tim, Wed May 12 16:38:45 2004 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC

#	Line 81 \| Line 81 \| void ForceFields::doForces( int calcPot, int calcStres
81		double* u_l;
82		double* rc;
83		double* massRatio;
84	+	double factor;
85		SimState* config;
86
87		Molecule* myMols;
#	Line 197 \| Line 198 \| void ForceFields::doForces( int calcPot, int calcStres
198		}
199
200
201	+	if (entry_plug->useThermInt) {
202	+	myStunts = entry_plug->integrableObjects;
203	+
204	+	factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
205	+	for (i=0; i < myStunts.size(); i++) {
206	+	for (j=0; j< 3; j++)
207	+	frc[3i + j] = factor;
208	+	if (myStunts[i]->isDirectional()) {
209	+	for (j=0; j< 3; j++)
210	+	trq[3i + j] = factor;
211	+	}
212	+	}
213	+	entry_plug->vRaw = entry_plug->lrPot;
214	+	entry_plug->lrPot *= factor;
215	+	entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(myStunts);
216	+	entry_plug->vHarm = entry_plug->restraint->getVharm();
217	+	}
218	+
219		#ifdef IS_MPI
220		sprintf( checkPointMsg,
221		"returned from the force calculation.\n" );
#	Line 228 \| Line 247 \| void ForceFields::initFortran(int ljMixPolicy, int use
247		#endif // is_mpi
248
249		}
250	+
251	+
252	+	void ForceFields::initRestraints(){
253	+
254	+	// store the initial info.
255	+	entry_plug->restraint->Store_Init_Info();
256	+
257	+	}
258	+
259	+	void ForceFields::dumpzAngle(){
260	+
261	+	// store the initial info.
262	+	entry_plug->restraint->Write_zAngle_File();
263	+
264	+	}

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