default.json

{
  "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": "all",
    "start": 0,
    "end": 1,
    "step": 1,
    "bin_width": 30,
    "temperature": 298.0,
    "verbose": false,
    "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw8/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": 11.726471858700231,
        "united_atom:Rovibrational": 47.71088602161552,
        "residue:FTmat-Transvibrational": 70.3922327806972,
        "residue:FTmat-Rovibrational": 63.44920824648768,
        "united_atom:Conformational": 1.288879206695518,
        "residue:Conformational": 0.0,
        "residue:Orientational": 47.54362774624537
      },
      "total": 242.11130586044152
    }
  }
}