ComputeRestraints.h

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00001 
00007 #ifndef COMPUTERESTRAINTS_H
00008 #define COMPUTERESTRAINTS_H
00009 
00010 #include "ComputeHomePatch.h"
00011 #include "ReductionMgr.h"
00012 
00013 class ComputeRestraints : public ComputeHomePatch
00014 {
00015 private:
00016         int consExp;            //  Exponent for energy function from SimParameters
00017         //****** BEGIN selective restraints (X,Y,Z) changes 
00018         Bool consSelectOn;      // Selection of Cartesian components active?
00019         Bool consSelectX, consSelectY,
00020              consSelectZ;       // which components are active?
00021         //****** END selective restraints (X,Y,Z) changes 
00022         //****** BEGIN moving constraints changes 
00023         Bool consMoveOn;        //  Are the moving constraints on?
00024         Vector moveVel;         // velocity of the constraint movement (A/timestep).
00025         //****** END moving constraints changes 
00026         //****** BEGIN rotating constraints changes 
00027         // rotating constraints. 
00028         // Ref. pos. of all the atoms that are constrained will rotate
00029         Bool consRotOn;         // Are the rotating constraints on?
00030         Vector rotAxis;         // Axis of rotation
00031         Vector rotPivot;        // Pivot point of rotation
00032         BigReal rotVel;         // Rotation velocity (deg/timestep);
00033         //****** END rotating constraints changes 
00034 
00035 public:
00036         ComputeRestraints(ComputeID c, PatchID pid);    //  Constructor
00037         virtual ~ComputeRestraints();                   //  Destructor
00038         virtual void doForce(FullAtom* p, Results* r);
00039         SubmitReduction *reduction;
00040 
00041 };
00042 
00043 #endif
00044 

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