|
1
|
digraph g{
|
|
2
|
graph [rankdir = "LR"];
|
|
3
|
|
|
4
|
gmx1 [label="gmx1 Design documentation strategy /\n project management plan", shape=box, style=rounded, color="blue"];
|
|
5
|
|
|
6
|
gmx2 [label="gmx2 Versioned libgmxapi target \n for build, install, headers, docs", shape=box,style=rounded, color="blue"];
|
|
7
|
gmx1 -> gmx2
|
|
8
|
|
|
9
|
gmx3 [label="gmx3 Integration testing", shape=box,style=rounded];
|
|
10
|
gmx2 -> gmx3
|
|
11
|
|
|
12
|
gmx4 [label="gmx4 Library access to \nMD runner symbols", shape=box, style=rounded, color="darkgreen"];
|
|
13
|
gmx2 -> gmx4
|
|
14
|
|
|
15
|
gmx5 [label="gmx5 Provide runner with context manager\n from which to get factory functions", shape=box, style=rounded, color="blue"];
|
|
16
|
gmx4 -> gmx5
|
|
17
|
|
|
18
|
gmx6 [label="gmx6 Extensible MDModules and ForceProviders", shape=box, style=rounded, color="darkgreen"];
|
|
19
|
gmx1 -> gmx6
|
|
20
|
|
|
21
|
gmx7 [label="gmx7 Binding API for higher-level client code", shape=box, style=rounded, color="blue"];
|
|
22
|
gmx6 ->gmx7
|
|
23
|
gmx5 -> gmx7
|
|
24
|
|
|
25
|
gmx8 [label="gmx8 Binding API for plug-in ForceProviders", shape=box, style=rounded, color="blue"];
|
|
26
|
gmx2 -> gmx8
|
|
27
|
|
|
28
|
gmx9 [label="gmx9 Headers and adapter classes\n for Restraint framework", shape=box, style=rounded, color="blue"];
|
|
29
|
gmx8 -> gmx9
|
|
30
|
|
|
31
|
gmx10 [label="gmx10 MD signalling API", shape=box, style=rounded, color="blue"];
|
|
32
|
gmx5 -> gmx10
|
|
33
|
gmx23 -> gmx10
|
|
34
|
|
|
35
|
gmx11 [label="gmx11 Replace MPI_COMM_WORLD\n with a Context resource", shape=box, style=rounded];
|
|
36
|
gmx5 -> gmx11
|
|
37
|
gmx12 -> gmx11
|
|
38
|
|
|
39
|
gmx12 [label="gmx12 Runtime API for \n sharing / discovering hardware / parallelism resources", shape=box, style=rounded];
|
|
40
|
gmx2 -> gmx12
|
|
41
|
|
|
42
|
gmx13 [label="gmx13 API for working directory, input/output targets?", shape=box, style=rounded];
|
|
43
|
gmx12 -> gmx13
|
|
44
|
|
|
45
|
gmx14 [label="gmx14 Generalized pull groups / generalized sites", shape=box, style=rounded, color="blue"];
|
|
46
|
gmx4 -> gmx14
|
|
47
|
|
|
48
|
gmx15 [label="gmx15 API logging resource", shape=box,style=rounded];
|
|
49
|
gmx5 -> gmx15
|
|
50
|
|
|
51
|
gmx16 [label="gmx16 Exception handler firewall", shape=box,style=rounded];
|
|
52
|
gmx4 -> gmx16
|
|
53
|
gmx17 -> gmx16
|
|
54
|
|
|
55
|
gmx17 [label="gmx17 API status object", shape=box, style=rounded, color="darkgreen"];
|
|
56
|
gmx1 -> gmx17
|
|
57
|
|
|
58
|
gmx18 [label="gmx18 Thinner test harness", shape=box, style=rounded];
|
|
59
|
gmx19 -> gmx18
|
|
60
|
gmx20 -> gmx18
|
|
61
|
gmx21 -> gmx18
|
|
62
|
|
|
63
|
gmx19 [label="gmx19 API manipulation\n of simulation input / output", shape=box, style=rounded];
|
|
64
|
gmx1 -> gmx19
|
|
65
|
|
|
66
|
gmx20 [label="gmx20 Accessible test data resources", shape=box, style=rounded];
|
|
67
|
|
|
68
|
gmx21 [label="gmx21 Break up runner state\n into a hierarchy of RIAA classes\n with API hooks", shape=box, style=rounded, color="blue"];
|
|
69
|
gmx5 -> gmx21
|
|
70
|
|
|
71
|
gmx22 [label="gmx22 API management of input objects
|
|
72
|
gmx22.1 Structure, topology
|
|
73
|
gmx22.2 Microstate
|
|
74
|
gmx22.3 Simulation state
|
|
75
|
gmx22.4 Simulation parameters
|
|
76
|
gmx22.5 Runtime parameters / execution environment
|
|
77
|
gmx22.x Anything else?", shape=box, style=rounded];
|
|
78
|
gmx21 -> gmx22
|
|
79
|
gmx19 -> gmx22
|
|
80
|
|
|
81
|
gmx23 [label="gmx23 Event hooks or signals
|
|
82
|
gmx23.1 checkpoint
|
|
83
|
gmx23.2 time step number
|
|
84
|
gmx23.3 input configuration
|
|
85
|
gmx23.4 input topology
|
|
86
|
gmx23.5 input state
|
|
87
|
gmx23.6 simulation parameters
|
|
88
|
gmx23.7 output data streams", shape=box, style=rounded];
|
|
89
|
gmx4 -> gmx23
|
|
90
|
|
|
91
|
gmx24 [label="gmx24 API expression of\n MDOptions interfaces\n and embedded user documentation", shape=box, style=rounded];
|
|
92
|
gmx7 -> gmx24
|
|
93
|
|
|
94
|
gmx25 [label="gmx25 Replace std::exit (gmx_fatal)\n with exceptions", shape=box, style=rounded];
|
|
95
|
gmx1 -> gmx25
|
|
96
|
|
|
97
|
gmx26 [label="gmx26 API messaging resources", shape=box, style=rounded];
|
|
98
|
gmx5 -> gmx26
|
|
99
|
|
|
100
|
# gmx27 [label="gmx27 Integration testing", shape=box, style=rounded];
|
|
101
|
# gmx2 -> gmx27
|
|
102
|
|
|
103
|
gmx28 [label="gmx28 set simulation parameters from API", shape=box, style=rounded, color="blue"];
|
|
104
|
gmx4 -> gmx28
|
|
105
|
|
|
106
|
gmx29 [label="gmx29 grompp functionality", shape=box, style=rounded];
|
|
107
|
gmx1 -> gmx29
|
|
108
|
|
|
109
|
gmx30 [label="gmx30 manipulate files / topologies", shape=box, style=rounded];
|
|
110
|
gmx1 -> gmx30
|
|
111
|
|
|
112
|
gmx31 [label="gmx31 Documentation integration", shape=box, style=rounded];
|
|
113
|
gmx2 -> gmx31
|
|
114
|
}
|