ComputeGridForce.h

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#ifndef COMPUTEGRIDFORCE_H
#define COMPUTEGRIDFORCE_H

#include "ComputeHomePatch.h"
#include "ReductionMgr.h"
#include "GridForceGrid.h"
#include "SimParameters.h"
#include "HomePatch.h"
#include "Molecule.h"

class ComputeGridForce : public ComputeHomePatch
{
protected:
    template <class T> void do_calc(T *grid, int gridnum, FullAtom *p, int numAtoms, Molecule *mol, Force *forces, BigReal &energy, Force &extForce, Tensor &extVirial);
    // atoms that need gridforces  applied
    // i.e., mol->is_atom_gridforced(p[i].id, gridnum) == TRUE
    bool useIndexList;
    std::vector< std::vector<int> > gridForcedAtomIdxList;
    int checkGridForceRatio();
    void createGridForcedIdxList(int numGridForcedAtoms);
    bool idxChecked;
public:
    ComputeGridForce(ComputeID c, PatchID pid);         //  Constructor
    virtual ~ComputeGridForce();                        //  Destructor
    
    void doForce(FullAtom* p, Results* r);
    
    SubmitReduction *reduction;
};

#endif