ComputeNonbondedSelf.h

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00001 
00007 #ifndef COMPUTENONBONDEDSELF_H
00008 #define COMPUTENONBONDEDSELF_H
00009 
00010 #include "ComputePatch.h"
00011 #include "ComputeNonbondedUtil.h"
00012 
00013 class ComputeNonbondedSelf : public ComputePatch, private ComputeNonbondedUtil {
00014 
00015 public:
00016   nonbonded params;
00017   GBISParamStruct gbisParams;
00018   ComputeNonbondedSelf(ComputeID c, PatchID pid,
00019         ComputeNonbondedWorkArrays* _workArrays,
00020         int minPartition = 0, int maxPartition = 1, int numPartitions = 1);
00021   virtual ~ComputeNonbondedSelf();
00022   BigReal reductionData[reductionDataSize];
00023 
00024 protected :
00025   virtual void initialize();
00026   virtual int noWork();
00027   virtual void doForce(CompAtom* p, CompAtomExt* pExt, Results* r);
00028   Box<Patch,CompAtom> *avgPositionBox;
00029   // BEGIN LA
00030   Box<Patch,CompAtom> *velocityBox;
00031   // END LA
00032 
00033   Real *intRad;
00034   Box<Patch,Real> *intRadBox;
00035   Box<Patch,GBReal> *psiSumBox;
00036   Box<Patch,Real> *bornRadBox;
00037   Box<Patch,GBReal> *dEdaSumBox;
00038   Box<Patch,Real> *dHdrPrefixBox;
00039   static const int numGBISPairlists = 4;
00040   Pairlists gbisStepPairlists[numGBISPairlists];
00041 
00042   SubmitReduction *reduction;
00043   SubmitReduction *pressureProfileReduction;
00044   BigReal *pressureProfileData;
00045 
00046   ComputeNonbondedWorkArrays* const workArrays;
00047 
00048   Pairlists pairlists;
00049   int pairlistsValid;
00050   BigReal pairlistTolerance;
00051 
00052 
00053   int minPart, maxPart, numParts;
00054 
00055 };
00056 
00057 #endif
00058 

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