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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 691 by chrisfen, Wed Oct 19 19:24:40 2005 UTC vs.
Revision 726 by chrisfen, Fri Nov 11 15:22:11 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/DarkSide/fSwitchingFunctionType.h"
59   #include "UseTheForce/doForces_interface.h"
60   #include "UseTheForce/DarkSide/electrostatic_interface.h"
61   #include "UseTheForce/notifyCutoffs_interface.h"
62 + #include "UseTheForce/DarkSide/switcheroo_interface.h"
63   #include "utils/MemoryUtils.hpp"
64   #include "utils/simError.h"
65   #include "selection/SelectionManager.hpp"
# Line 471 | Line 474 | namespace oopse {
474      int isError = 0;
475      
476      setupElectrostaticSummationMethod( isError );
477 +    setupSwitchingFunction();
478  
479      if(isError){
480        sprintf( painCave.errMsg,
# Line 528 | Line 532 | namespace oopse {
532      //usePBC and useRF are from simParams
533      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
534      int useRF;
535 +    int useSF;
536      std::string myMethod;
537  
538      // set the useRF logical
539      useRF = 0;
540 +    useSF = 0;
541  
542  
543      if (simParams_->haveElectrostaticSummationMethod()) {
# Line 539 | Line 545 | namespace oopse {
545        toUpper(myMethod);
546        if (myMethod == "REACTION_FIELD") {
547          useRF=1;
548 +      } else {
549 +        if (myMethod == "SHIFTED_FORCE") {
550 +          useSF = 1;
551 +        }
552        }
553      }
554  
# Line 606 | Line 616 | namespace oopse {
616      temp = useRF;
617      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
618  
619 +    temp = useSF;
620 +    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
621 +
622   #endif
623  
624      fInfo_.SIM_uses_PBC = usePBC;    
# Line 621 | Line 634 | namespace oopse {
634      fInfo_.SIM_uses_Shapes = useShape;
635      fInfo_.SIM_uses_FLARB = useFLARB;
636      fInfo_.SIM_uses_RF = useRF;
637 +    fInfo_.SIM_uses_SF = useSF;
638  
639      if( myMethod == "REACTION_FIELD") {
640        
# Line 635 | Line 649 | namespace oopse {
649          simError();
650        }      
651      }
652 +
653    }
654  
655    void SimInfo::setupFortranSim() {
# Line 824 | Line 839 | namespace oopse {
839          sprintf(painCave.errMsg,
840                  "SimCreator Warning: No value was set for switchingRadius.\n"
841                  "\tOOPSE will use a default value of\n"
842 <                "\t0.95 * cutoffRadius for the switchingRadius\n");
842 >                "\t0.85 * cutoffRadius for the switchingRadius\n");
843          painCave.isFatal = 0;
844          simError();
845 <        rsw = 0.95 * rcut;
845 >        rsw = 0.85 * rcut;
846        } else{
847          rsw = simParams_->getSwitchingRadius();
848        }
# Line 895 | Line 910 | namespace oopse {
910      
911      int errorOut;
912      int esm =  NONE;
913 +    int sm = UNDAMPED;
914      double alphaVal;
915      double dielectric;
916  
# Line 908 | Line 924 | namespace oopse {
924        if (myMethod == "NONE") {
925          esm = NONE;
926        } else {
927 <        if (myMethod == "UNDAMPED_WOLF") {
928 <          esm = UNDAMPED_WOLF;
927 >        if (myMethod == "SWITCHING_FUNCTION") {
928 >          esm = SWITCHING_FUNCTION;
929          } else {
930 <          if (myMethod == "DAMPED_WOLF") {            
931 <            esm = DAMPED_WOLF;
932 <            if (!simParams_->haveDampingAlpha()) {
933 <              //throw error
934 <              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;
930 >          if (myMethod == "SHIFTED_POTENTIAL") {
931 >            esm = SHIFTED_POTENTIAL;
932 >          } else {
933 >            if (myMethod == "SHIFTED_FORCE") {            
934 >              esm = SHIFTED_FORCE;
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\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() );
939 <              painCave.isFatal = 1;
940 <              simError();
941 <            }    
942 <          }          
936 >              if (myMethod == "REACTION_FIELD") {            
937 >                esm = REACTION_FIELD;
938 >              } else {
939 >                // throw error        
940 >                sprintf( painCave.errMsg,
941 >                         "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() );
942 >                painCave.isFatal = 1;
943 >                simError();
944 >              }    
945 >            }          
946 >          }
947          }
948        }
949      }
950 +    
951 +    if (simParams_->haveElectrostaticScreeningMethod()) {
952 +      std::string myScreen = simParams_->getElectrostaticScreeningMethod();
953 +      toUpper(myScreen);
954 +      if (myScreen == "UNDAMPED") {
955 +        sm = UNDAMPED;
956 +      } else {
957 +        if (myScreen == "DAMPED") {
958 +          sm = DAMPED;
959 +          if (!simParams_->haveDampingAlpha()) {
960 +            //throw error
961 +            sprintf( painCave.errMsg,
962 +                     "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
963 +            painCave.isFatal = 0;
964 +            simError();
965 +          }
966 +        } else {
967 +          // throw error        
968 +          sprintf( painCave.errMsg,
969 +                   "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
970 +          painCave.isFatal = 1;
971 +          simError();
972 +        }
973 +      }
974 +    }
975 +    
976      // let's pass some summation method variables to fortran
977      setElectrostaticSummationMethod( &esm );
978 <    setDampedWolfAlpha( &alphaVal );
978 >    setScreeningMethod( &sm );
979 >    setDampingAlpha( &alphaVal );
980      setReactionFieldDielectric( &dielectric );
981      initFortranFF( &esm, &errorOut );
982    }
983  
984 +  void SimInfo::setupSwitchingFunction() {    
985 +    int ft = CUBIC;
986 +
987 +    if (simParams_->haveSwitchingFunctionType()) {
988 +      std::string funcType = simParams_->getSwitchingFunctionType();
989 +      toUpper(funcType);
990 +      if (funcType == "CUBIC") {
991 +        ft = CUBIC;
992 +      } else {
993 +        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
994 +          ft = FIFTH_ORDER_POLY;
995 +        } else {
996 +          // throw error        
997 +          sprintf( painCave.errMsg,
998 +                   "SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
999 +          painCave.isFatal = 1;
1000 +          simError();
1001 +        }          
1002 +      }
1003 +    }
1004 +
1005 +    // send switching function notification to switcheroo
1006 +    setFunctionType(&ft);
1007 +
1008 +  }
1009 +
1010    void SimInfo::addProperty(GenericData* genData) {
1011      properties_.addProperty(genData);  
1012    }

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