NAMD
ComputePatch.h
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1 
7 /*
8  Compute object which deals with a single patch.
9 */
10 
11 #ifndef COMPUTEPATCH_H
12 #define COMPUTEPATCH_H
13 
14 #include "Compute.h"
15 #include "PatchTypes.h"
16 
17 #include "Box.h"
18 #include "OwnerBox.h"
19 
20 class Patch;
21 class Node;
22 class PatchMap;
23 
24 class ComputePatch : public Compute {
25 
26 public:
28  virtual ~ComputePatch();
29 
30  virtual void initialize();
31  virtual void atomUpdate();
32  virtual void doWork();
33 
34 protected :
35  int numAtoms;
39 
40  // DMK - Atom Separation (water vs. non-water)
41  #if NAMD_SeparateWaters != 0
42  int numWaterAtoms;
43  #endif
44 
45  virtual void doForce(CompAtom* p, CompAtomExt* pExt, Results* r) = 0;
47 
48 // private:
52 
53 };
54 
55 #endif
56 
CompAtom * p
Definition: ComputePatch.h:37
CompAtomExt * pExt
Definition: ComputePatch.h:36
Definition: Node.h:78
int ComputeID
Definition: NamdTypes.h:183
Patch * patch
Definition: ComputePatch.h:46
Box< Patch, Results > * forceBox
Definition: ComputePatch.h:51
virtual void doForce(CompAtom *p, CompAtomExt *pExt, Results *r)=0
virtual void atomUpdate()
Definition: ComputePatch.C:78
Definition: Patch.h:35
PatchID patchID
Definition: ComputePatch.h:49
virtual ~ComputePatch()
Definition: ComputePatch.C:33
virtual void doWork()
Definition: ComputePatch.C:89
Results * r
Definition: ComputePatch.h:38
ComputePatch(ComputeID c, PatchID pid)
Definition: ComputePatch.C:24
int PatchID
Definition: NamdTypes.h:182
virtual void initialize()
Definition: ComputePatch.C:46
Box< Patch, CompAtom > * positionBox
Definition: ComputePatch.h:50