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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC vs.
Revision 661 by tim, Fri Aug 1 16:18:13 2003 UTC

# Line 630 | Line 630 | void SimSetup::gatherInfo( void ){
630  
631    else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS;
632    else if( !strcasecmp( ensemble, "NVTZCONS"))  ensembleCase = NVTZCONS_ENS;
633 <  else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPT"))
633 >  else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPTZCONS"))
634      ensembleCase = NPTiZCONS_ENS;
635 <  else if( !strcasecmp( ensemble, "NPTfCONS"))  ensembleCase = NPTfZCONS_ENS;
635 >  else if( !strcasecmp( ensemble, "NPTfZCONS"))  ensembleCase = NPTfZCONS_ENS;
636    else if( !strcasecmp( ensemble, "NPTimZCONS"))  ensembleCase = NPTimZCONS_ENS;
637 <  else if( !strcasecmp( ensemble, "NPTfmCONS"))  ensembleCase = NPTfmZCONS_ENS;
637 >  else if( !strcasecmp( ensemble, "NPTfmZCONS"))  ensembleCase = NPTfmZCONS_ENS;
638    
639    else{
640      sprintf( painCave.errMsg,
# Line 1327 | Line 1327 | void SimSetup::makeIntegrator( void ){
1327    ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL;
1328    ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL;
1329    ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL;
1330 <      
1331 <  cerr << "setting integrator" <<endl;    
1332 <  
1330 >        
1331    switch( ensembleCase ){
1332  
1333    case NVE_ENS:

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