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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 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC

# Line 53 | Line 53
53   #include "brains/SimInfo.hpp"
54   #include "math/Vector3.hpp"
55   #include "primitives/Molecule.hpp"
56 + #include "primitives/StuntDouble.hpp"
57   #include "UseTheForce/fCutoffPolicy.h"
58   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
59   #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
# Line 89 | Line 90 | namespace oopse {
90      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
91      nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
92      nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
93 <    sman_(NULL), fortranInitialized_(false) {
93 >    sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
94  
95        MoleculeStamp* molStamp;
96        int nMolWithSameStamp;
# Line 602 | Line 603 | namespace oopse {
603      
604      setupElectrostaticSummationMethod( isError );
605      setupSwitchingFunction();
606 +    setupAccumulateBoxDipole();
607  
608      if(isError){
609        sprintf( painCave.errMsg,
# Line 661 | Line 663 | namespace oopse {
663      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
664      int useRF;
665      int useSF;
666 +    int useSP;
667 +    int useBoxDipole;
668      std::string myMethod;
669  
670      // set the useRF logical
# Line 671 | Line 675 | namespace oopse {
675      if (simParams_->haveElectrostaticSummationMethod()) {
676        std::string myMethod = simParams_->getElectrostaticSummationMethod();
677        toUpper(myMethod);
678 <      if (myMethod == "REACTION_FIELD") {
678 >      if (myMethod == "REACTION_FIELD"){
679          useRF=1;
680 <      } else {
681 <        if (myMethod == "SHIFTED_FORCE") {
682 <          useSF = 1;
683 <        }
680 >      } else if (myMethod == "SHIFTED_FORCE"){
681 >        useSF = 1;
682 >      } else if (myMethod == "SHIFTED_POTENTIAL"){
683 >        useSP = 1;
684        }
685      }
686 +    
687 +    if (simParams_->haveAccumulateBoxDipole())
688 +      if (simParams_->getAccumulateBoxDipole())
689 +        useBoxDipole = 1;
690  
691      //loop over all of the atom types
692      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
# Line 749 | Line 757 | namespace oopse {
757      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
758  
759      temp = useSF;
760 <    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
760 >    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
761 >
762 >    temp = useSP;
763 >    MPI_Allreduce(&temp, &useSP, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
764 >
765 >    temp = useBoxDipole;
766 >    MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
767  
768   #endif
769  
# Line 768 | Line 782 | namespace oopse {
782      fInfo_.SIM_uses_FLARB = useFLARB;
783      fInfo_.SIM_uses_RF = useRF;
784      fInfo_.SIM_uses_SF = useSF;
785 +    fInfo_.SIM_uses_SP = useSP;
786 +    fInfo_.SIM_uses_BoxDipole = useBoxDipole;
787  
788      if( myMethod == "REACTION_FIELD") {
789        
# Line 1161 | Line 1177 | namespace oopse {
1177  
1178    }
1179  
1180 +  void SimInfo::setupAccumulateBoxDipole() {    
1181 +
1182 +    // we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
1183 +    if ( simParams_->haveAccumulateBoxDipole() )
1184 +      if ( simParams_->getAccumulateBoxDipole() ) {
1185 +        setAccumulateBoxDipole();
1186 +        calcBoxDipole_ = true;
1187 +      }
1188 +
1189 +  }
1190 +
1191    void SimInfo::addProperty(GenericData* genData) {
1192      properties_.addProperty(genData);  
1193    }
# Line 1410 | Line 1437 | namespace oopse {
1437        return angularMomentum;
1438     }
1439    
1440 <  
1440 >  StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) {
1441 >    return IOIndexToIntegrableObject.at(index);
1442 >  }
1443 >  
1444 >  void SimInfo::setIOIndexToIntegrableObject(const std::vector<StuntDouble*>& v) {
1445 >    IOIndexToIntegrableObject= v;
1446 >  }
1447 >
1448 > /*
1449 >   void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1450 >      assert( v.size() == nAtoms_ + nRigidBodies_);
1451 >      sdByGlobalIndex_ = v;
1452 >    }
1453 >
1454 >    StuntDouble* SimInfo::getStuntDoubleFromGlobalIndex(int index) {
1455 >      //assert(index < nAtoms_ + nRigidBodies_);
1456 >      return sdByGlobalIndex_.at(index);
1457 >    }  
1458 > */  
1459   }//end namespace oopse
1460  

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