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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 720 by chrisfen, Tue Nov 8 13:32:06 2005 UTC vs.
Revision 734 by chuckv, Tue Nov 15 16:05:38 2005 UTC

# Line 55 | Line 55
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 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 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 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;
# Line 978 | 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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