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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 716 by chrisfen, Thu Nov 3 23:12:27 2005 UTC

# Line 54 | Line 54
54   #include "primitives/Molecule.hpp"
55   #include "UseTheForce/fCutoffPolicy.h"
56   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
57 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
58   #include "UseTheForce/doForces_interface.h"
59   #include "UseTheForce/DarkSide/electrostatic_interface.h"
60   #include "UseTheForce/notifyCutoffs_interface.h"
# Line 528 | Line 529 | namespace oopse {
529      //usePBC and useRF are from simParams
530      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
531      int useRF;
532 +    int useDW;
533      std::string myMethod;
534  
535      // set the useRF logical
536      useRF = 0;
537 +    useDW = 0;
538 +
539 +
540      if (simParams_->haveElectrostaticSummationMethod()) {
541 <        myMethod = simParams_->getElectrostaticSummationMethod();
542 <        if (myMethod == "REACTION_FIELD")
543 <             useRF = 1;
541 >      std::string myMethod = simParams_->getElectrostaticSummationMethod();
542 >      toUpper(myMethod);
543 >      if (myMethod == "REACTION_FIELD") {
544 >        useRF=1;
545 >      } else {
546 >        if (myMethod == "SHIFTED_POTENTIAL") {
547 >          useDW = 1;
548 >        }
549 >      }
550      }
551  
552      //loop over all of the atom types
# Line 602 | Line 613 | namespace oopse {
613      temp = useRF;
614      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
615  
616 +    temp = useDW;
617 +    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
618 +
619   #endif
620  
621      fInfo_.SIM_uses_PBC = usePBC;    
# Line 617 | Line 631 | namespace oopse {
631      fInfo_.SIM_uses_Shapes = useShape;
632      fInfo_.SIM_uses_FLARB = useFLARB;
633      fInfo_.SIM_uses_RF = useRF;
634 +    fInfo_.SIM_uses_DampedWolf = useDW;
635  
636 <    if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
637 <
636 >    if( myMethod == "REACTION_FIELD") {
637 >      
638        if (simParams_->haveDielectric()) {
639          fInfo_.dielect = simParams_->getDielectric();
640        } else {
# Line 629 | Line 644 | namespace oopse {
644                  "\tsetting a dielectric constant!\n");
645          painCave.isFatal = 1;
646          simError();
647 <      }
633 <        
634 <    } else {
635 <      fInfo_.dielect = 0.0;
647 >      }      
648      }
649  
650    }
# Line 824 | Line 836 | namespace oopse {
836          sprintf(painCave.errMsg,
837                  "SimCreator Warning: No value was set for switchingRadius.\n"
838                  "\tOOPSE will use a default value of\n"
839 <                "\t0.95 * cutoffRadius for the switchingRadius\n");
839 >                "\t0.85 * cutoffRadius for the switchingRadius\n");
840          painCave.isFatal = 0;
841          simError();
842 <        rsw = 0.95 * rcut;
842 >        rsw = 0.85 * rcut;
843        } else{
844          rsw = simParams_->getSwitchingRadius();
845        }
# Line 888 | Line 900 | namespace oopse {
900  
901      notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
902      // also send cutoff notification to electrostatics
903 <    setElectrostaticCutoffRadius(&rcut_);
903 >    setElectrostaticCutoffRadius(&rcut_, &rsw_);
904    }
905  
906    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
907      
908      int errorOut;
909      int esm =  NONE;
910 +    int sm = UNDAMPED;
911      double alphaVal;
912      double dielectric;
913  
# Line 908 | Line 921 | namespace oopse {
921        if (myMethod == "NONE") {
922          esm = NONE;
923        } else {
924 <        if (myMethod == "UNDAMPED_WOLF") {
925 <          esm = UNDAMPED_WOLF;
924 >        if (myMethod == "SWITCHING_FUNCTION") {
925 >          esm = SWITCHING_FUNCTION;
926          } else {
927 <          if (myMethod == "DAMPED_WOLF") {            
928 <            esm = DAMPED_WOLF;
929 <            if (!simParams_->haveDampingAlpha()) {
930 <              //throw error
931 <              sprintf( painCave.errMsg,
919 <                       "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);
920 <              painCave.isFatal = 0;
921 <              simError();
922 <            }
923 <          } else {
924 <            if (myMethod == "REACTION_FIELD") {
925 <              esm = REACTION_FIELD;
927 >          if (myMethod == "SHIFTED_POTENTIAL") {
928 >            esm = SHIFTED_POTENTIAL;
929 >          } else {
930 >            if (myMethod == "SHIFTED_FORCE") {            
931 >              esm = SHIFTED_FORCE;
932              } else {
933 <              // throw error        
934 <              sprintf( painCave.errMsg,
935 <                       "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() );
936 <              painCave.isFatal = 1;
937 <              simError();
938 <            }    
939 <          }          
933 >              if (myMethod == "REACTION_FIELD") {            
934 >                esm = REACTION_FIELD;
935 >              } else {
936 >                // throw error        
937 >                sprintf( painCave.errMsg,
938 >                         "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.c_str() );
939 >                painCave.isFatal = 1;
940 >                simError();
941 >              }    
942 >            }          
943 >          }
944 >        }
945 >      }
946 >    }
947 >    
948 >    if (simParams_->haveElectrostaticScreeningMethod()) {
949 >      std::string myScreen = simParams_->getElectrostaticScreeningMethod();
950 >      toUpper(myScreen);
951 >      if (myScreen == "UNDAMPED") {
952 >        sm = UNDAMPED;
953 >      } else {
954 >        if (myScreen == "DAMPED") {
955 >          sm = DAMPED;
956 >          if (!simParams_->haveDampingAlpha()) {
957 >            //throw error
958 >            sprintf( painCave.errMsg,
959 >                     "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
960 >            painCave.isFatal = 0;
961 >            simError();
962 >          }
963 >        } else {
964 >          // throw error        
965 >          sprintf( painCave.errMsg,
966 >                   "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
967 >          painCave.isFatal = 1;
968 >          simError();
969          }
970        }
971      }
972 +    
973      // let's pass some summation method variables to fortran
974      setElectrostaticSummationMethod( &esm );
975 <    setDampedWolfAlpha( &alphaVal );
975 >    setScreeningMethod( &sm );
976 >    setDampingAlpha( &alphaVal );
977      setReactionFieldDielectric( &dielectric );
978      initFortranFF( &esm, &errorOut );
979    }

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