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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 1157 by tim, Tue May 11 20:33:41 2004 UTC vs.
Revision 1163 by gezelter, Wed May 12 14:30:12 2004 UTC

# Line 484 | Line 484 | void SimSetup::makeMolecules(void){
484        }
485        
486  
487 <      //creat cutoff group for molecule
487 >      //create cutoff group for molecule
488        molInfo.myCutoffGroups.clear();
489        for (j = 0; j < molInfo.nCutoffGroups; j++){
490  
# Line 563 | Line 563 | void SimSetup::makeMolecules(void){
563    sprintf(checkPointMsg, "all molecules initialized succesfully");
564    MPIcheckPoint();
565   #endif // is_mpi
566 –
567 –  // clean up the forcefield
568 –
569 –  if (!globals->haveRcut()){
566  
571 –    the_ff->calcRcut();
572 –
573 –  } else {
574 –    
575 –    the_ff->setRcut( globals->getRcut() );
576 –  }
577 –
578 –  the_ff->cleanMe();
567   }
568  
569   void SimSetup::initFromBass(void){
# Line 1016 | Line 1004 | void SimSetup::finalInfoCheck(void){
1004   #endif //is_mpi
1005  
1006      double theRcut, theRsw;
1007 +
1008 +    if (globals->haveRcut()) {
1009 +      theRcut = globals->getRcut();
1010 +
1011 +      if (globals->haveRsw())
1012 +        theRsw = globals->getRsw();
1013 +      else
1014 +        theRsw = theRcut;
1015 +      
1016 +      info[i].setDefaultRcut(theRcut, theRsw);
1017 +
1018 +    } else {
1019 +      
1020 +      the_ff->calcRcut();
1021 +      theRcut = info[i].getRcut();
1022 +
1023 +      if (globals->haveRsw())
1024 +        theRsw = globals->getRsw();
1025 +      else
1026 +        theRsw = theRcut;
1027 +      
1028 +      info[i].setDefaultRcut(theRcut, theRsw);
1029 +    }
1030  
1031      if (globals->getUseRF()){
1032        info[i].useReactionField = 1;
1033 <
1033 >      
1034        if (!globals->haveRcut()){
1035          sprintf(painCave.errMsg,
1036                  "SimSetup Warning: No value was set for the cutoffRadius.\n"
# Line 1096 | Line 1107 | void SimSetup::finalInfoCheck(void){
1107    strcpy(checkPointMsg, "post processing checks out");
1108    MPIcheckPoint();
1109   #endif // is_mpi
1110 +
1111 +  // clean up the forcefield
1112 +  the_ff->cleanMe();
1113   }
1114    
1115   void SimSetup::initSystemCoords(void){

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