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root/group/branches/no-template-branch/OOPSE/libmdtools/SimInfo.cpp
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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 = dx*dx + dy*dy + 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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