NAMD
ComputeGlobalMsgs.h
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1 
7 #ifndef COMPUTEGLOBALMSGS_H
8 #define COMPUTEGLOBALMSGS_H
9 
10 #include "charm++.h"
11 
12 #include "NamdTypes.h"
13 #include "Lattice.h"
14 #include "ComputeMgr.decl.h"
15 
16 #if 0
17 class ComputeGlobalConfigMsg : public CMessage_ComputeGlobalConfigMsg {
18 public:
19  // data members
20  AtomIDList aid;
21  AtomIDList gdef; // group definitions
22 
23  // constructor and destructor
24  ComputeGlobalConfigMsg(void);
25  ~ComputeGlobalConfigMsg(void);
26 
27  // pack and unpack functions
28  static void* pack(ComputeGlobalConfigMsg *msg);
29  static ComputeGlobalConfigMsg* unpack(void *ptr);
30 };
31 #endif
32 
33 
34 class ComputeGlobalDataMsg : public CMessage_ComputeGlobalDataMsg {
35 public:
36  int step;
37 
39  int count;
40 
43 
46  PositionList gcom; // group center of mass
47  BigRealList gmass; // group total mass
48 
51 
54 
57  ForceList gtf; // group total force
59 
60  // constructor and destructor
63 
64  // pack and unpack functions
65  static void* pack(ComputeGlobalDataMsg *msg);
66  static ComputeGlobalDataMsg* unpack(void *ptr);
67 };
68 
69 
70 class ComputeGlobalResultsMsg : public CMessage_ComputeGlobalResultsMsg {
71 public:
72  // data members
74  ForceList f; // forces on atoms
75  ForceList gforce; // forces on group COMs
76  BigRealList gridobjforce; // forces on grid objects
77 
78  int seq;
79  int totalforces; // send total forces?
80  int reconfig;
81 
82  /* If <resendCoordinates> is 1, this message indicates a request for
83  another set of coordinates (a ComputeGlobalDataMessage) during
84  this timestep. It may be 1 even if reconfig was not set,
85  though there is no particular reason to do that. A 1 here also
86  indicates that the ComputeGlobal should ignore any forces
87  included in this message, and wait instead for the next Results
88  Message to come in. */
90 
94 
95  // constructor and destructor
98 
99  // pack and unpack functions
100  static void* pack(ComputeGlobalResultsMsg *msg);
101  static ComputeGlobalResultsMsg* unpack(void *ptr);
102 
103 };
104 
105 
106 #endif
107 
BigRealList gridobjvalue
Partial values of the GridForce objects from this message.
ResizeArray< Lattice > lat
IntList gridobjindex
Indices of the GridForce objects contained in this message.
static void * pack(ComputeGlobalResultsMsg *msg)
static ComputeGlobalResultsMsg * unpack(void *ptr)
static ComputeGlobalDataMsg * unpack(void *ptr)
int count
Numer of atoms processed for this message.
int patchcount
Number of patches processed for this message.
static void * pack(ComputeGlobalDataMsg *msg)