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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 580 by chrisfen, Tue Aug 30 18:23:50 2005 UTC vs.
Revision 629 by chuckv, Mon Sep 26 15:58:17 2005 UTC

# Line 52 | Line 52
52   #include "brains/SimInfo.hpp"
53   #include "math/Vector3.hpp"
54   #include "primitives/Molecule.hpp"
55 + #include "UseTheForce/fCutoffPolicy.h"
56 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
57   #include "UseTheForce/doForces_interface.h"
58 + #include "UseTheForce/DarkSide/electrostatic_interface.h"
59   #include "UseTheForce/notifyCutoffs_interface.h"
60   #include "utils/MemoryUtils.hpp"
61   #include "utils/simError.h"
# Line 462 | Line 465 | namespace oopse {
465      //setup fortran force field
466      /** @deprecate */    
467      int isError = 0;
468 <    initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW,
469 <                   &fInfo_.SIM_uses_DW, &isError );
468 >    
469 >    setupElectrostaticSummationMethod( isError );
470 >
471      if(isError){
472        sprintf( painCave.errMsg,
473                 "ForceField error: There was an error initializing the forceField in fortran.\n" );
# Line 519 | Line 523 | namespace oopse {
523      int useElectrostatics = 0;
524      //usePBC and useRF are from simParams
525      int usePBC = simParams_->getPBC();
526 <    int useRF = simParams_->getUseRF();
527 <    int useUW = simParams_->getUseUndampedWolf();
528 <    int useDW = simParams_->getUseDampedWolf();
526 >    int useRF;
527 >
528 >    // set the useRF logical
529 >    std::string myMethod = simParams_->getElectrostaticSummationMethod();
530 >    if (myMethod == "REACTION_FIELD")
531 >      useRF = 1;
532 >    else
533 >      useRF = 0;
534  
535      //loop over all of the atom types
536      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
# Line 587 | Line 596 | namespace oopse {
596      temp = useRF;
597      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
598  
590 –    temp = useUW;
591 –    MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
592 –
593 –    temp = useDW;
594 –    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
595 –    
599   #endif
600  
601      fInfo_.SIM_uses_PBC = usePBC;    
# Line 608 | Line 611 | namespace oopse {
611      fInfo_.SIM_uses_Shapes = useShape;
612      fInfo_.SIM_uses_FLARB = useFLARB;
613      fInfo_.SIM_uses_RF = useRF;
611 –    fInfo_.SIM_uses_UW = useUW;
612 –    fInfo_.SIM_uses_DW = useDW;
614  
615 <    if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
615 >    if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
616  
617        if (simParams_->haveDielectric()) {
618          fInfo_.dielect = simParams_->getDielectric();
# Line 841 | Line 842 | namespace oopse {
842      }
843    }
844  
845 <  void SimInfo::setupCutoff() {
845 >  void SimInfo::setupCutoff() {    
846      getCutoff(rcut_, rsw_);    
847      double rnblist = rcut_ + 1; // skin of neighbor list
848  
849      //Pass these cutoff radius etc. to fortran. This function should be called once and only once
850 <    notifyFortranCutoffs(&rcut_, &rsw_, &rnblist);
850 >    
851 >    int cp =  TRADITIONAL_CUTOFF_POLICY;
852 >    if (simParams_->haveCutoffPolicy()) {
853 >      std::string myPolicy = simParams_->getCutoffPolicy();
854 >      if (myPolicy == "MIX") {
855 >        cp = MIX_CUTOFF_POLICY;
856 >      } else {
857 >        if (myPolicy == "MAX") {
858 >          cp = MAX_CUTOFF_POLICY;
859 >        } else {
860 >          if (myPolicy == "TRADITIONAL") {            
861 >            cp = TRADITIONAL_CUTOFF_POLICY;
862 >          } else {
863 >            // throw error        
864 >            sprintf( painCave.errMsg,
865 >                     "SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
866 >            painCave.isFatal = 1;
867 >            simError();
868 >          }    
869 >        }          
870 >      }
871 >    }
872 >
873 >
874 >    if (simParams_->haveSkinThickness()) {
875 >      double skinThickness = simParams_->getSkinThickness();
876 >    }
877 >
878 >    notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
879 >    // also send cutoff notification to electrostatics
880 >    setElectrostaticCutoffRadius(&rcut_);
881    }
882  
883 +  void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
884 +    
885 +    int errorOut;
886 +    int esm =  NONE;
887 +    double alphaVal;
888 +    double dielectric;
889 +
890 +    errorOut = isError;
891 +    alphaVal = simParams_->getDampingAlpha();
892 +    dielectric = simParams_->getDielectric();
893 +
894 +    if (simParams_->haveElectrostaticSummationMethod()) {
895 +      std::string myMethod = simParams_->getElectrostaticSummationMethod();
896 +      if (myMethod == "NONE") {
897 +        esm = NONE;
898 +      } else {
899 +        if (myMethod == "UNDAMPED_WOLF") {
900 +          esm = UNDAMPED_WOLF;
901 +        } else {
902 +          if (myMethod == "DAMPED_WOLF") {            
903 +            esm = DAMPED_WOLF;
904 +            if (!simParams_->haveDampingAlpha()) {
905 +              //throw error
906 +              sprintf( painCave.errMsg,
907 +                       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal);
908 +              painCave.isFatal = 0;
909 +              simError();
910 +            }
911 +          } else {
912 +            if (myMethod == "REACTION_FIELD") {
913 +              esm = REACTION_FIELD;
914 +            } else {
915 +              // throw error        
916 +              sprintf( painCave.errMsg,
917 +                       "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() );
918 +              painCave.isFatal = 1;
919 +              simError();
920 +            }    
921 +          }          
922 +        }
923 +      }
924 +    }
925 +    // let's pass some summation method variables to fortran
926 +    setElectrostaticSummationMethod( &esm );
927 +    setDampedWolfAlpha( &alphaVal );
928 +    setReactionFieldDielectric( &dielectric );
929 +    initFortranFF( &esm, &errorOut );
930 +  }
931 +
932    void SimInfo::addProperty(GenericData* genData) {
933      properties_.addProperty(genData);  
934    }

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