NAMD
ComputeGridForce.h
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1 
7 #ifndef COMPUTEGRIDFORCE_H
8 #define COMPUTEGRIDFORCE_H
9 
10 #include "ComputeHomePatch.h"
11 #include "ReductionMgr.h"
12 #include "GridForceGrid.h"
13 #include "SimParameters.h"
14 #include "HomePatch.h"
15 #include "Molecule.h"
16 
18 {
19 protected:
20  template <class T> void do_calc(T *grid, int gridnum, FullAtom *p, int numAtoms, Molecule *mol, Force *forces, BigReal &energy, Force &extForce, Tensor &extVirial);
21 
22 public:
23  ComputeGridForce(ComputeID c, PatchID pid); // Constructor
24  virtual ~ComputeGridForce(); // Destructor
25 
26  void doForce(FullAtom* p, Results* r);
27 
29 };
30 
31 #endif
int ComputeID
Definition: NamdTypes.h:183
Definition: Vector.h:64
ComputeGridForce(ComputeID c, PatchID pid)
static __thread float4 * forces
void doForce(FullAtom *p, Results *r)
virtual ~ComputeGridForce()
SubmitReduction * reduction
int PatchID
Definition: NamdTypes.h:182
Definition: Tensor.h:15
void do_calc(T *grid, int gridnum, FullAtom *p, int numAtoms, Molecule *mol, Force *forces, BigReal &energy, Force &extForce, Tensor &extVirial)
double BigReal
Definition: common.h:114