NAMD
ComputeCylindricalBC.h
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1 
7 #ifndef COMPUTECYLINDRICALBC_H
8 #define COMPUTECYLINDRICALBC_H
9 
10 #include "ComputeHomePatch.h"
11 #include "ReductionMgr.h"
12 
14 {
15 private:
16  char axis; // 'x', 'y', or 'z'
17  BigReal r1; // Radius of first cylinder
18  BigReal r1_2; // Radius of first cylinder squared
19  BigReal l1; // Length of First cylinder
20  BigReal l1_2; // Length of first cylinder, squared
21  BigReal k1; // First force constant
22  BigReal r2; // Radius of second cylinder (-1 if inactive)
23  BigReal r2_2; // Raidus of second cylinder squared
24  BigReal k2; // Second force constant
25  BigReal l2; // Length of second cylinder
26  BigReal l2_2; // Length of second cylinder, squared
27  int exp1; // Exponent for first boundary condition
28  int exp2; // Exponent for second boundary condition
29  Bool twoForces; // Are there two potentials or just one
30  Vector center; // Center of cylinder
31 
32 public:
33  ComputeCylindricalBC(ComputeID c, PatchID pid); // Constructor
34  virtual ~ComputeCylindricalBC(); // Destructor
35 
36  virtual void doForce(FullAtom* p, Results* r);
38 
39 };
40 
41 #endif
42 
SubmitReduction * reduction
int ComputeID
Definition: NamdTypes.h:183
Definition: Vector.h:64
virtual void doForce(FullAtom *p, Results *r)
int Bool
Definition: common.h:133
int PatchID
Definition: NamdTypes.h:182
ComputeCylindricalBC(ComputeID c, PatchID pid)
double BigReal
Definition: common.h:114