ComputeAngles.h

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#ifndef COMPUTEANGLE_H
#define COMPUTEANGLE_H

#include "ComputeHomeTuples.h"
#include "ComputeSelfTuples.h"
#include "ReductionMgr.h"

class Molecule;

class AngleElem {
public:
    // ComputeHomeTuples interface
    enum { size = 3 };
    AtomID atomID[size];
    int    localIndex[size];
    TuplePatchElem *p[size];
    Real scale;
    void computeForce(BigReal*, BigReal *);
    // The following is evil, but the compiler chokes otherwise. (JCP)
    static void loadTuplesForAtom(void*, AtomID, Molecule*);
    static void getMoleculePointers(Molecule*, int*, int32***, Angle**);
    static void getParameterPointers(Parameters*, const AngleValue**);
    static void getTupleInfo(AtomSignature* sig, int *count, TupleSignature** t) {
        *count = sig->angleCnt;
        *t = sig->angleSigs;
    }

    // pressure profile parameters
    static int pressureProfileSlabs;
    static int pressureProfileAtomTypes;
    static BigReal pressureProfileThickness;
    static BigReal pressureProfileMin;

    // Internal data
    const AngleValue *value;

  int hash() const { 
    return 0x7FFFFFFF & ((atomID[0]<<22) + (atomID[1]<<11) + (atomID[2])); 
  }

  enum { angleEnergyIndex, TENSOR(virialIndex), reductionDataSize };
  enum { reductionChecksumLabel = REDUCTION_ANGLE_CHECKSUM };
  static void submitReductionData(BigReal*,SubmitReduction*);

  inline AngleElem();
  inline AngleElem(AtomID atom0, const TupleSignature *sig, const AngleValue *v);
  inline AngleElem(const Angle *a, const AngleValue *v);
  inline AngleElem(AtomID atom0, AtomID atom1, AtomID atom2);
  ~AngleElem() { };

  inline int operator==(const AngleElem &a) const;
  inline int operator<(const AngleElem &a) const;
};

class ComputeAngles : public ComputeHomeTuples<AngleElem,Angle,AngleValue>
{
public:

  ComputeAngles(ComputeID c, PatchIDList p) : ComputeHomeTuples<AngleElem,Angle,AngleValue>(c,p) { ; }

};

class ComputeSelfAngles : public ComputeSelfTuples<AngleElem,Angle,AngleValue>
{
public:

  ComputeSelfAngles(ComputeID c, PatchID p) : ComputeSelfTuples<AngleElem,Angle,AngleValue>(c,p) { ; }

};

#include "ComputeAngles.inl"

#endif

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