ComputeSphericalBC.h

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00001 
00007 #ifndef COMPUTESPHERICALBC_H
00008 #define COMPUTESPHERICALBC_H
00009 
00010 #include "ComputeHomePatch.h"
00011 #include "ReductionMgr.h"
00012 
00013 class ComputeSphericalBC : public ComputeHomePatch
00014 {
00015 private:
00016         BigReal r1;                     //  Radius of first sphere
00017         BigReal r1_2;                   //  Radius of first sphere squared
00018         BigReal k1;                     //  First force constant
00019         BigReal r2;                     //  Radius of second sphere (-1 if inactive)
00020         BigReal r2_2;                   //  Raidus of second sphere squared
00021         BigReal k2;                     //  Second force constant
00022         int exp1;                       //  Exponent for first boundary condition
00023         int exp2;                       //  Exponent for second boundary condition
00024         Bool twoForces;                 //  Are there two potentials or just one
00025         BigReal energy;                 //  Energy computed for the current timestep
00026         Vector center;                  //  Center of spheres
00027 
00028 public:
00029         ComputeSphericalBC(ComputeID c, PatchID pid);   //  Constructor
00030         virtual ~ComputeSphericalBC();                  //  Destructor
00031         virtual void doForce(FullAtom* p, Results* r);
00032         SubmitReduction *reduction;
00033 
00034 };
00035 
00036 #endif
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