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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 2285 by gezelter, Wed Sep 7 20:46:46 2005 UTC vs.
Revision 2310 by chrisfen, Mon Sep 19 23:21:46 2005 UTC

# Line 53 | Line 53
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 463 | 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 520 | 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();
524 <    int useUW = simParams_->getUseUndampedWolf();
525 <    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) {
537        useLennardJones |= (*i)->isLennardJones();
# Line 588 | Line 596 | namespace oopse {
596      temp = useRF;
597      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
598  
591 –    temp = useUW;
592 –    MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
593 –
594 –    temp = useDW;
595 –    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
596 –    
599   #endif
600  
601      fInfo_.SIM_uses_PBC = usePBC;    
# Line 609 | Line 611 | namespace oopse {
611      fInfo_.SIM_uses_Shapes = useShape;
612      fInfo_.SIM_uses_FLARB = useFLARB;
613      fInfo_.SIM_uses_RF = useRF;
612 –    fInfo_.SIM_uses_UW = useUW;
613 –    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 870 | Line 870 | namespace oopse {
870        }
871      }
872      notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
873 +    // also send cutoff notification to electrostatics
874 +    setElectrostaticCutoffRadius(&rcut_);
875    }
876  
877 +  void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
878 +    
879 +    int errorOut;
880 +    int esm =  NONE;
881 +    double alphaVal;
882 +    double dielectric;
883 +
884 +    errorOut = isError;
885 +    alphaVal = simParams_->getDampingAlpha();
886 +    dielectric = simParams_->getDielectric();
887 +
888 +    if (simParams_->haveElectrostaticSummationMethod()) {
889 +      std::string myMethod = simParams_->getElectrostaticSummationMethod();
890 +      if (myMethod == "NONE") {
891 +        esm = NONE;
892 +      } else {
893 +        if (myMethod == "UNDAMPED_WOLF") {
894 +          esm = UNDAMPED_WOLF;
895 +        } else {
896 +          if (myMethod == "DAMPED_WOLF") {            
897 +            esm = DAMPED_WOLF;
898 +            if (!simParams_->haveDampingAlpha()) {
899 +              //throw error
900 +              sprintf( painCave.errMsg,
901 +                       "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);
902 +              painCave.isFatal = 0;
903 +              simError();
904 +            }
905 +          } else {
906 +            if (myMethod == "REACTION_FIELD") {
907 +              esm = REACTION_FIELD;
908 +            } else {
909 +              // throw error        
910 +              sprintf( painCave.errMsg,
911 +                       "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() );
912 +              painCave.isFatal = 1;
913 +              simError();
914 +            }    
915 +          }          
916 +        }
917 +      }
918 +    }
919 +    // let's pass some summation method variables to fortran
920 +    setElectrostaticSummationMethod( &esm );
921 +    setDampedWolfAlpha( &alphaVal );
922 +    setReactionFieldDielectric( &dielectric );
923 +    initFortranFF( &esm, &errorOut );
924 +  }
925 +
926    void SimInfo::addProperty(GenericData* genData) {
927      properties_.addProperty(genData);  
928    }

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