ComputeRestraints.h

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#ifndef COMPUTERESTRAINTS_H
#define COMPUTERESTRAINTS_H

#include "ComputeHomePatch.h"
#include "ReductionMgr.h"

class ComputeRestraints : public ComputeHomePatch
{
private:
        int consExp;            //  Exponent for energy function from SimParameters
        //****** BEGIN selective restraints (X,Y,Z) changes 
        Bool consSelectOn;      // Selection of Cartesian components active?
        Bool consSelectX, consSelectY,
             consSelectZ;       // which components are active?
        //****** END selective restraints (X,Y,Z) changes 
        //****** BEGIN moving constraints changes 
        Bool consMoveOn;        //  Are the moving constraints on?
        Vector moveVel;         // velocity of the constraint movement (A/timestep).
        //****** END moving constraints changes 
        //****** BEGIN rotating constraints changes 
        // rotating constraints. 
        // Ref. pos. of all the atoms that are constrained will rotate
        Bool consRotOn;         // Are the rotating constraints on?
        Vector rotAxis;         // Axis of rotation
        Vector rotPivot;        // Pivot point of rotation
        BigReal rotVel;         // Rotation velocity (deg/timestep);
        //****** END rotating constraints changes 

public:
        ComputeRestraints(ComputeID c, PatchID pid);    //  Constructor
        virtual ~ComputeRestraints();                   //  Destructor
        virtual void doForce(FullAtom* p, Results* r);
        SubmitReduction *reduction;

};

#endif