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root/group/trunk/OOPSE-1.0/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE-1.0/libmdtools/SimSetup.cpp (file contents):
Revision 1419 by gezelter, Tue Jul 27 18:14:16 2004 UTC vs.
Revision 1451 by chrisfen, Mon Aug 9 14:50:35 2004 UTC

# Line 96 | Line 96 | SimSetup::~SimSetup(){
96   }
97  
98   SimSetup::~SimSetup(){
99 +  // clean up the forcefield
100 +  the_ff->cleanMe();
101 +
102    delete stamps;
103    delete globals;
104   }
# Line 114 | Line 117 | void SimSetup::parseFile(char* fileName){
117   #endif // is_mpi
118  
119      inFileName = fileName;
120 +
121 +    globals->initalize();
122      set_interface_stamps(stamps, globals);
123  
124   #ifdef IS_MPI
# Line 827 | Line 832 | void SimSetup::gatherInfo(void){
832        }        
833      }
834  
830 –    
835      for (i=0; i < nInfo; i++) {
836        
837        // check for the temperature set flag
# Line 847 | Line 851 | void SimSetup::gatherInfo(void){
851            info[i].thermIntLambda = globals->getThermIntLambda();
852            info[i].thermIntK = globals->getThermIntK();
853            
854 <          Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK);
854 >          Restraints *myRestraint = new Restraints(info[i].thermIntLambda, info[i].thermIntK);
855            info[i].restraint = myRestraint;
856          }
857          else {
# Line 1126 | Line 1130 | void SimSetup::finalInfoCheck(void){
1130    MPIcheckPoint();
1131   #endif // is_mpi
1132  
1129 –  // clean up the forcefield
1130 –  the_ff->cleanMe();
1133   }
1134    
1135   void SimSetup::initSystemCoords(void){

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