ComputeNonbondedPair.h

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00001 
00007 #ifndef COMPUTENONBONDEDPAIR_H
00008 #define COMPUTENONBONDEDPAIR_H
00009 
00010 #include "ComputePatchPair.h"
00011 #include "ComputeNonbondedUtil.h"
00012 
00013 class ComputeNonbondedPair : public ComputePatchPair, private ComputeNonbondedUtil {
00014 
00015 public:
00016   ComputeNonbondedPair(ComputeID c, PatchID pid[], int trans[],
00017         ComputeNonbondedWorkArrays* _workArrays,
00018         int minPartition = 0, int maxPartition = 1, int numPartitions = 1);
00019   ~ComputeNonbondedPair();
00020   nonbonded params;
00021   GBISParamStruct gbisParams;
00022 
00023 protected :
00024   virtual void initialize();
00025   virtual int noWork();
00026   virtual void doForce(CompAtom* p[2], CompAtomExt* pExt[2], Results* r[2]);
00027   Box<Patch,CompAtom> *avgPositionBox[2];
00028   // BEGIN LA
00029   Box<Patch,CompAtom> *velocityBox[2];
00030   // END LA
00031 
00032   Real *intRad[2];
00033   Box<Patch,Real> *intRadBox[2];//write
00034   Box<Patch,GBReal> *psiSumBox[2];//write
00035   Box<Patch,Real> *bornRadBox[2];//read
00036   Box<Patch,GBReal> *dEdaSumBox[2];//write
00037   Box<Patch,Real> *dHdrPrefixBox[2];//read
00038   static const int numGBISPairlists = 4;
00039   Pairlists gbisStepPairlists[numGBISPairlists];//lasts a step
00040 
00041   BigReal reductionData[reductionDataSize];
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   int minPart, maxPart, numParts;
00053 
00054 };
00055 
00056 #endif
00057 

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