NAMD
ComputeMsm.h
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1 
7 #ifndef COMPUTEMSM_H
8 #define COMPUTEMSM_H
9 
10 #include "Lattice.h"
11 #include "ComputeMsmMgr.decl.h"
12 #include "ComputeHomePatches.h"
13 #include "NamdTypes.h"
14 
15 
16 class ComputeMsmMgr;
17 class SubmitReduction;
18 
19 class MsmInitMsg : public CMessage_MsmInitMsg {
20  public:
21  ScaledPosition smin, smax; // needs the extreme positions
22 };
23 
24 
26 public:
28  virtual ~ComputeMsm();
29  void doWork();
30  void saveResults();
31 
32  void setMgr(ComputeMsmMgr *mgr) { myMgr = mgr; }
33 
34 private:
35  SubmitReduction *reduction;
36  ComputeMsmMgr *myMgr; // points to the local MSM manager
37 
38  Real qscaling; // charge scaling constant
39 
40  int numLocalPatches; // total number of local patches to expect
41  int cntLocalPatches; // count local patches into saveResults()
42 };
43 
44 
45 #endif // COMPUTEMSM_H
int ComputeID
Definition: NamdTypes.h:183
Definition: Vector.h:64
float Real
Definition: common.h:109
ComputeMsm(ComputeID c)
Definition: ComputeMsm.C:6053
void doWork()
Definition: ComputeMsm.C:6073
virtual ~ComputeMsm()
Definition: ComputeMsm.C:6065
ScaledPosition smax
Definition: ComputeMsm.h:21
ScaledPosition smin
Definition: ComputeMsm.h:21
void setMgr(ComputeMsmMgr *mgr)
Definition: ComputeMsm.h:32
void saveResults()
Definition: ComputeMsm.C:6157