CodeEntropy/tests/regression/baselines/ethyl-acetate/axes_off.json at b239fc040b60d26a542163f3e966205ffe35cb2f · CCPBioSim/CodeEntropy · GitHub

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{
  "args": {
    "top_traj_file": [
      "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/molecules.top",
      "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/trajectory.crd"
    ],
    "force_file": "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/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-harry-swift/pytest-1/popen-gw0/test_regression_matches_baseli0/job001/output_file.json",
    "force_partitioning": 0.5,
    "water_entropy": true,
    "grouping": "molecules",
    "combined_forcetorque": true,
    "customised_axes": false,
    "search_type": "grid"
  },
  "provenance": {
    "python": "3.14.3",
    "platform": "Linux-6.17.0-20-generic-x86_64-with-glibc2.39",
    "codeentropy_version": "2.1.0",
    "git_sha": "35b54c7d4ea40dac345db7fe8f6a0285bf6852e8"
  },
  "groups": {
    "0": {
      "components": {
        "united_atom:Transvibrational": 1.2655393305199973,
        "united_atom:Rovibrational": 68.85184585731292,
        "residue:FTmat-Transvibrational": 77.33844477785695,
        "residue:FTmat-Rovibrational": 56.03921993686319,
        "united_atom:Conformational": 8.140778318198597,
        "residue:Conformational": 0.0,
        "residue:Orientational": 3.2718547817092687
      },
      "total": 214.9076830024609
    }
  }
}