CodeEntropy/tests/regression/baselines/cyclohexane/selection_subset.json at b5fec7c82bf9a64c2f17a97130cd50ceb798a55e · CCPBioSim/CodeEntropy · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
{
  "args": {
    "top_traj_file": [
      "/home/ogo12949/CodeEntropy/.testdata/cyclohexane/molecules.top",
      "/home/ogo12949/CodeEntropy/.testdata/cyclohexane/trajectory.crd"
    ],
    "force_file": "/home/ogo12949/CodeEntropy/.testdata/cyclohexane/forces.frc",
    "file_format": "MDCRD",
    "kcal_force_units": true,
    "selection_string": "resid 1:10",
    "start": 0,
    "end": 1,
    "step": 1,
    "bin_width": 30,
    "temperature": 298.0,
    "verbose": false,
    "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli0/job001/output_file.json",
    "force_partitioning": 0.5,
    "water_entropy": true,
    "grouping": "molecules",
    "combined_forcetorque": true,
    "customised_axes": true,
    "search_type": "grid"
  },
  "provenance": {
    "python": "3.13.5",
    "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
    "codeentropy_version": "2.1.1",
    "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
  },
  "groups": {
    "0": {
      "components": {
        "united_atom:Transvibrational": 0.5949308536734588,
        "united_atom:Rovibrational": 24.234154676578637,
        "residue:FTmat-Transvibrational": 84.37184730911717,
        "residue:FTmat-Rovibrational": 59.52377096811085,
        "united_atom:Conformational": 0.0,
        "residue:Conformational": 0.0,
        "residue:Orientational": 0.0
      },
      "total": 168.72470380748013
    }
  }
}