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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 2433 by chuckv, Tue Nov 15 16:05:38 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 516 | Line 519 | namespace oopse {
519      int useLennardJones = 0;
520      int useElectrostatic = 0;
521      int useEAM = 0;
522 +    int useSC = 0;
523      int useCharge = 0;
524      int useDirectional = 0;
525      int useDipole = 0;
# Line 529 | Line 533 | namespace oopse {
533      //usePBC and useRF are from simParams
534      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
535      int useRF;
536 <    int useDW;
536 >    int useSF;
537      std::string myMethod;
538  
539      // set the useRF logical
540      useRF = 0;
541 <    useDW = 0;
541 >    useSF = 0;
542  
543  
544      if (simParams_->haveElectrostaticSummationMethod()) {
# Line 543 | Line 547 | namespace oopse {
547        if (myMethod == "REACTION_FIELD") {
548          useRF=1;
549        } else {
550 <        if (myMethod == "SHIFTED_POTENTIAL") {
551 <          useDW = 1;
550 >        if (myMethod == "SHIFTED_FORCE") {
551 >          useSF = 1;
552          }
553        }
554      }
# Line 554 | Line 558 | namespace oopse {
558        useLennardJones |= (*i)->isLennardJones();
559        useElectrostatic |= (*i)->isElectrostatic();
560        useEAM |= (*i)->isEAM();
561 +      useSC |= (*i)->isSC();
562        useCharge |= (*i)->isCharge();
563        useDirectional |= (*i)->isDirectional();
564        useDipole |= (*i)->isDipole();
# Line 604 | Line 609 | namespace oopse {
609      temp = useEAM;
610      MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
611  
612 +    temp = useSC;
613 +    MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
614 +    
615      temp = useShape;
616      MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
617  
# Line 613 | Line 621 | namespace oopse {
621      temp = useRF;
622      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
623  
624 <    temp = useDW;
625 <    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
624 >    temp = useSF;
625 >    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
626  
627   #endif
628  
# Line 628 | Line 636 | namespace oopse {
636      fInfo_.SIM_uses_StickyPower = useStickyPower;
637      fInfo_.SIM_uses_GayBerne = useGayBerne;
638      fInfo_.SIM_uses_EAM = useEAM;
639 +    fInfo_.SIM_uses_SC = useSC;
640      fInfo_.SIM_uses_Shapes = useShape;
641      fInfo_.SIM_uses_FLARB = useFLARB;
642      fInfo_.SIM_uses_RF = useRF;
643 <    fInfo_.SIM_uses_DampedWolf = useDW;
643 >    fInfo_.SIM_uses_SF = useSF;
644  
645      if( myMethod == "REACTION_FIELD") {
646        
# Line 945 | Line 954 | namespace oopse {
954        }
955      }
956      
957 <    if (simParams_->haveScreeningMethod()) {
958 <      std::string myScreen = simParams_->getScreeningMethod();
957 >    if (simParams_->haveElectrostaticScreeningMethod()) {
958 >      std::string myScreen = simParams_->getElectrostaticScreeningMethod();
959        toUpper(myScreen);
960        if (myScreen == "UNDAMPED") {
961          sm = UNDAMPED;
# Line 958 | Line 967 | namespace oopse {
967              sprintf( painCave.errMsg,
968                       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
969              painCave.isFatal = 0;
961 –            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;
970              simError();
971            }
972 +        } else {
973 +          // throw error        
974 +          sprintf( painCave.errMsg,
975 +                   "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
976 +          painCave.isFatal = 1;
977 +          simError();
978          }
979        }
980      }
981 +    
982      // let's pass some summation method variables to fortran
983      setElectrostaticSummationMethod( &esm );
984      setScreeningMethod( &sm );
# Line 977 | Line 987 | namespace oopse {
987      initFortranFF( &esm, &errorOut );
988    }
989  
990 +  void SimInfo::setupSwitchingFunction() {    
991 +    int ft = CUBIC;
992 +
993 +    if (simParams_->haveSwitchingFunctionType()) {
994 +      std::string funcType = simParams_->getSwitchingFunctionType();
995 +      toUpper(funcType);
996 +      if (funcType == "CUBIC") {
997 +        ft = CUBIC;
998 +      } else {
999 +        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
1000 +          ft = FIFTH_ORDER_POLY;
1001 +        } else {
1002 +          // throw error        
1003 +          sprintf( painCave.errMsg,
1004 +                   "SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
1005 +          painCave.isFatal = 1;
1006 +          simError();
1007 +        }          
1008 +      }
1009 +    }
1010 +
1011 +    // send switching function notification to switcheroo
1012 +    setFunctionType(&ft);
1013 +
1014 +  }
1015 +
1016    void SimInfo::addProperty(GenericData* genData) {
1017      properties_.addProperty(genData);  
1018    }

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