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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 2408 by chrisfen, Wed Nov 2 20:36:15 2005 UTC vs.
Revision 2425 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/fScreeningMethod.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 472 | Line 474 | namespace oopse {
474      int isError = 0;
475      
476      setupElectrostaticSummationMethod( isError );
477 +    setupSwitchingFunction();
478  
479      if(isError){
480        sprintf( painCave.errMsg,
# Line 529 | Line 532 | namespace oopse {
532      //usePBC and useRF are from simParams
533      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
534      int useRF;
535 <    int useDW;
535 >    int useSF;
536      std::string myMethod;
537  
538      // set the useRF logical
539      useRF = 0;
540 <    useDW = 0;
540 >    useSF = 0;
541  
542  
543      if (simParams_->haveElectrostaticSummationMethod()) {
# Line 543 | Line 546 | namespace oopse {
546        if (myMethod == "REACTION_FIELD") {
547          useRF=1;
548        } else {
549 <        if (myMethod == "SHIFTED_POTENTIAL") {
550 <          useDW = 1;
549 >        if (myMethod == "SHIFTED_FORCE") {
550 >          useSF = 1;
551          }
552        }
553      }
# Line 613 | Line 616 | namespace oopse {
616      temp = useRF;
617      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
618  
619 <    temp = useDW;
620 <    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
619 >    temp = useSF;
620 >    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
621  
622   #endif
623  
# Line 631 | 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_DampedWolf = useDW;
637 >    fInfo_.SIM_uses_SF = useSF;
638  
639      if( myMethod == "REACTION_FIELD") {
640        
# Line 945 | Line 948 | namespace oopse {
948        }
949      }
950      
951 <    if (simParams_->haveScreeningMethod()) {
952 <      std::string myScreen = simParams_->getScreeningMethod();
951 >    if (simParams_->haveElectrostaticScreeningMethod()) {
952 >      std::string myScreen = simParams_->getElectrostaticScreeningMethod();
953        toUpper(myScreen);
954        if (myScreen == "UNDAMPED") {
955          sm = UNDAMPED;
# Line 959 | Line 962 | namespace oopse {
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();
962 –          } else {
963 –            // throw error        
964 –            sprintf( painCave.errMsg,
965 –                     "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
966 –            painCave.isFatal = 1;
967 –            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      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) {

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