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

Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 658 by tim, Thu Jul 31 15:35:07 2003 UTC vs.
Revision 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC

#	Line 55 \| Line 55 \| SimInfo::SimInfo(){
55		useEAM = 0;
56
57		wrapMeSimInfo( this );
58	+	}
59	+
60	+	SimInfo::~SimInfo(){
61	+
62	+	map<string, GenericData*>::iterator i;
63	+
64	+	for(i = properties.begin(); i != properties.end(); i++)
65	+	delete (*i).second;
66	+
67	+
68		}
69
70		void SimInfo::setBox(double newBox[3]) {
#	Line 292 \| Line 302 \| void SimInfo::calcBoxL( void ){
302		dsq = dxdx + dydy + dz*dz;
303		boxL[2] = sqrt( dsq );
304		if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
305	+
306	+	checkCutOffs();
307
308		}
309
#	Line 458 \| Line 470 \| void SimInfo::checkCutOffs( void ){
470
471		int cutChanged = 0;
472
473	+
474	+
475		if( boxIsInit ){
476
477		//we need to check cutOffs against the box
478	<
479	<	if( maxCutoff > rCut ){
478	>
479	>	if(( maxCutoff > rCut )&&(usePBC)){
480		if( rCut < origRcut ){
481		rCut = origRcut;
482		if (rCut > maxCutoff) rCut = maxCutoff;
#	Line 491 \| Line 505 \| void SimInfo::checkCutOffs( void ){
505		}
506
507
508	<	if (rCut > maxCutoff) {
508	>	if ((rCut > maxCutoff)&&(usePBC)) {
509		sprintf( painCave.errMsg,
510		"New Box size is setting the long range cutoff radius "
511		"to %lf\n",

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