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

Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC vs.
Revision 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC

#	Line 302 \| 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 468 \| 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 501 \| 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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