[ViewVC] Diff of: group/trunk/OOPSE-1.0/libmdtools/ForceFields.cpp

Comparing trunk/OOPSE-1.0/libmdtools/ForceFields.cpp (file contents):
Revision 1334 by gezelter, Fri Jul 16 18:58:03 2004 UTC vs.
Revision 1350 by gezelter, Mon Jul 19 18:55:02 2004 UTC

#	Line 191 \| Line 191 \| void ForceFields::doForces( int calcPot, int calcStres
191		"Error returned from the fortran force calculation.\n" );
192		painCave.isFatal = 1;
193		simError();
194	+	}
195	+
196	+	// collect the atomic forces onto rigid bodies
197	+	for(i=0; i<entry_plug->n_mol; i++ ){
198	+	entry_plug->molecules[i].atoms2rigidBodies();
199		}
200
201		if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
#	Line 225 \| Line 230 \| void ForceFields::doForces( int calcPot, int calcStres
230		entry_plug->lrPot *= factor;
231		}
232
228	–	for(i=0; i<entry_plug->n_mol; i++ ){
229	–	entry_plug->molecules[i].atoms2rigidBodies();
230	–	}
231	–
232	–
233		#ifdef IS_MPI
234		sprintf( checkPointMsg,
235		"returned from the force calculation.\n" );

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