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

Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC vs.
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC

#	Line 27 \| Line 27 \| void ForceFields::calcRcut( void ){
27		//calc rCut and rList
28
29		entry_plug->rCut = 2.5 * bigSigma;
30	<	if(entry_plug->rCut > (entry_plug->box_x / 2.0))
31	<	entry_plug->rCut = entry_plug->box_x / 2.0;
32	<	if(entry_plug->rCut > (entry_plug->box_y / 2.0))
33	<	entry_plug->rCut = entry_plug->box_y / 2.0;
34	<	if(entry_plug->rCut > (entry_plug->box_z / 2.0))
35	<	entry_plug->rCut = entry_plug->box_z / 2.0;
30	>	if(entry_plug->rCut > (entry_plug->boxLx / 2.0))
31	>	entry_plug->rCut = entry_plug->boxLx / 2.0;
32	>	if(entry_plug->rCut > (entry_plug->boxLy / 2.0))
33	>	entry_plug->rCut = entry_plug->boxLy / 2.0;
34	>	if(entry_plug->rCut > (entry_plug->boxLz / 2.0))
35	>	entry_plug->rCut = entry_plug->boxLz / 2.0;
36
37		entry_plug->rList = entry_plug->rCut + 1.0;
38
#	Line 62 \| Line 62 \| void ForceFields::doForces( int calcPot, int calcStres
62		entry_plug->molecules[i].calcForces();
63		}
64
65	+
66	+
67		frc = Atom::getFrcArray();
68		pos = Atom::getPosArray();
69		trq = Atom::getTrqArray();
#	Line 98 \| Line 100 \| void ForceFields::doForces( int calcPot, int calcStres
100		"returned from the force calculation.\n" );
101		MPIcheckPoint();
102		#endif // is_mpi
103	+
104
105		}
106

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