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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 2344 by chrisfen, Tue Oct 4 19:34:03 2005 UTC vs.
Revision 2404 by chrisfen, Tue Nov 1 19:14:27 2005 UTC

# Line 526 | Line 526 | namespace oopse {
526      int useDirectionalAtom = 0;    
527      int useElectrostatics = 0;
528      //usePBC and useRF are from simParams
529 <    int usePBC = simParams_->getPBC();
529 >    int usePBC = simParams_->getUsePeriodicBoundaryConditions();
530      int useRF;
531 +    int useDW;
532 +    std::string myMethod;
533  
534      // set the useRF logical
535 <    std::string myMethod = simParams_->getElectrostaticSummationMethod();
536 <    if (myMethod == "REACTION_FIELD")
537 <      useRF = 1;
538 <    else
539 <      useRF = 0;
535 >    useRF = 0;
536 >    useDW = 0;
537 >
538 >
539 >    if (simParams_->haveElectrostaticSummationMethod()) {
540 >      std::string myMethod = simParams_->getElectrostaticSummationMethod();
541 >      toUpper(myMethod);
542 >      if (myMethod == "REACTION_FIELD") {
543 >        useRF=1;
544 >      } else {
545 >        if (myMethod == "DAMPED_WOLF") {
546 >          useDW = 1;
547 >        }
548 >      }
549 >    }
550  
551      //loop over all of the atom types
552      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
# Line 600 | Line 612 | namespace oopse {
612      temp = useRF;
613      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
614  
615 +    temp = useDW;
616 +    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
617 +
618   #endif
619  
620      fInfo_.SIM_uses_PBC = usePBC;    
# Line 615 | Line 630 | namespace oopse {
630      fInfo_.SIM_uses_Shapes = useShape;
631      fInfo_.SIM_uses_FLARB = useFLARB;
632      fInfo_.SIM_uses_RF = useRF;
633 +    fInfo_.SIM_uses_DampedWolf = useDW;
634  
635 <    if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
636 <
635 >    if( myMethod == "REACTION_FIELD") {
636 >      
637        if (simParams_->haveDielectric()) {
638          fInfo_.dielect = simParams_->getDielectric();
639        } else {
# Line 627 | Line 643 | namespace oopse {
643                  "\tsetting a dielectric constant!\n");
644          painCave.isFatal = 1;
645          simError();
646 <      }
631 <        
632 <    } else {
633 <      fInfo_.dielect = 0.0;
646 >      }      
647      }
648  
649    }
# Line 806 | Line 819 | namespace oopse {
819      
820      if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
821          
822 <      if (!simParams_->haveRcut()){
822 >      if (!simParams_->haveCutoffRadius()){
823          sprintf(painCave.errMsg,
824                  "SimCreator Warning: No value was set for the cutoffRadius.\n"
825                  "\tOOPSE will use a default value of 15.0 angstroms"
# Line 815 | Line 828 | namespace oopse {
828          simError();
829          rcut = 15.0;
830        } else{
831 <        rcut = simParams_->getRcut();
831 >        rcut = simParams_->getCutoffRadius();
832        }
833  
834 <      if (!simParams_->haveRsw()){
834 >      if (!simParams_->haveSwitchingRadius()){
835          sprintf(painCave.errMsg,
836                  "SimCreator Warning: No value was set for switchingRadius.\n"
837                  "\tOOPSE will use a default value of\n"
838 <                "\t0.95 * cutoffRadius for the switchingRadius\n");
838 >                "\t0.85 * cutoffRadius for the switchingRadius\n");
839          painCave.isFatal = 0;
840          simError();
841 <        rsw = 0.95 * rcut;
841 >        rsw = 0.85 * rcut;
842        } else{
843 <        rsw = simParams_->getRsw();
843 >        rsw = simParams_->getSwitchingRadius();
844        }
845  
846      } else {
847        // if charge, dipole or reaction field is not used and the cutofff radius is not specified in
848        //meta-data file, the maximum cutoff radius calculated from forcefiled will be used
849          
850 <      if (simParams_->haveRcut()) {
851 <        rcut = simParams_->getRcut();
850 >      if (simParams_->haveCutoffRadius()) {
851 >        rcut = simParams_->getCutoffRadius();
852        } else {
853          //set cutoff radius to the maximum cutoff radius based on atom types in the whole system
854          rcut = calcMaxCutoffRadius();
855        }
856  
857 <      if (simParams_->haveRsw()) {
858 <        rsw  = simParams_->getRsw();
857 >      if (simParams_->haveSwitchingRadius()) {
858 >        rsw  = simParams_->getSwitchingRadius();
859        } else {
860          rsw = rcut;
861        }
# Line 859 | Line 872 | namespace oopse {
872      int cp =  TRADITIONAL_CUTOFF_POLICY;
873      if (simParams_->haveCutoffPolicy()) {
874        std::string myPolicy = simParams_->getCutoffPolicy();
875 +      toUpper(myPolicy);
876        if (myPolicy == "MIX") {
877          cp = MIX_CUTOFF_POLICY;
878        } else {
# Line 885 | Line 899 | namespace oopse {
899  
900      notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
901      // also send cutoff notification to electrostatics
902 <    setElectrostaticCutoffRadius(&rcut_);
902 >    setElectrostaticCutoffRadius(&rcut_, &rsw_);
903    }
904  
905    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
# Line 901 | Line 915 | namespace oopse {
915  
916      if (simParams_->haveElectrostaticSummationMethod()) {
917        std::string myMethod = simParams_->getElectrostaticSummationMethod();
918 +      toUpper(myMethod);
919        if (myMethod == "NONE") {
920          esm = NONE;
921        } else {
# Line 917 | Line 932 | namespace oopse {
932                simError();
933              }
934            } else {
935 <            if (myMethod == "REACTION_FIELD") {
935 >            if (myMethod == "REACTION_FIELD") {      
936                esm = REACTION_FIELD;
937              } else {
938                // throw error        

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