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root/group/trunk/OOPSE-2.0/src/brains/SimInfo.cpp
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Comparing trunk/OOPSE-2.0/src/brains/SimInfo.cpp (file contents):
Revision 2364 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 2400 by chrisfen, Wed Oct 26 23:32:25 2005 UTC

# Line 532 | Line 532 | namespace oopse {
532  
533      // set the useRF logical
534      useRF = 0;
535 +
536 +
537      if (simParams_->haveElectrostaticSummationMethod()) {
538 <        myMethod = simParams_->getElectrostaticSummationMethod();
539 <        if (myMethod == "REACTION_FIELD")
540 <             useRF = 1;
538 >      std::string myMethod = simParams_->getElectrostaticSummationMethod();
539 >      toUpper(myMethod);
540 >      if (myMethod == "REACTION_FIELD") {
541 >        useRF=1;
542 >      }
543      }
544  
545      //loop over all of the atom types
# Line 618 | Line 622 | namespace oopse {
622      fInfo_.SIM_uses_FLARB = useFLARB;
623      fInfo_.SIM_uses_RF = useRF;
624  
625 <    if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
626 <
625 >    if( myMethod == "REACTION_FIELD") {
626 >      
627        if (simParams_->haveDielectric()) {
628          fInfo_.dielect = simParams_->getDielectric();
629        } else {
# Line 629 | Line 633 | namespace oopse {
633                  "\tsetting a dielectric constant!\n");
634          painCave.isFatal = 1;
635          simError();
636 <      }
633 <        
634 <    } else {
635 <      fInfo_.dielect = 0.0;
636 >      }      
637      }
637 –
638    }
639  
640    void SimInfo::setupFortranSim() {
# Line 824 | Line 824 | namespace oopse {
824          sprintf(painCave.errMsg,
825                  "SimCreator Warning: No value was set for switchingRadius.\n"
826                  "\tOOPSE will use a default value of\n"
827 <                "\t0.95 * cutoffRadius for the switchingRadius\n");
827 >                "\t0.85 * cutoffRadius for the switchingRadius\n");
828          painCave.isFatal = 0;
829          simError();
830 <        rsw = 0.95 * rcut;
830 >        rsw = 0.85 * rcut;
831        } else{
832          rsw = simParams_->getSwitchingRadius();
833        }
# Line 888 | Line 888 | namespace oopse {
888  
889      notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
890      // also send cutoff notification to electrostatics
891 <    setElectrostaticCutoffRadius(&rcut_);
891 >    setElectrostaticCutoffRadius(&rcut_, &rsw_);
892    }
893  
894    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
# Line 921 | Line 921 | namespace oopse {
921                simError();
922              }
923            } else {
924 <            if (myMethod == "REACTION_FIELD") {
924 >            if (myMethod == "REACTION_FIELD") {      
925                esm = REACTION_FIELD;
926              } else {
927                // throw error        

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