CodeEntropy package

Subpackages

• CodeEntropy.config package
  • Submodules
    • CodeEntropy.config.argparse module
      • ArgSpec
      • ConfigResolver
    • CodeEntropy.config.runtime module
      • CodeEntropyRunner
  • Module contents
• CodeEntropy.core package
  • Submodules
    • CodeEntropy.core.dask_clusters module
      • HPCDaskManager
    • CodeEntropy.core.logging module
      • ErrorFilter
      • LoggingConfig
  • Module contents
• CodeEntropy.entropy package
  • Subpackages
    • CodeEntropy.entropy.nodes package
      • Submodules
      • Module contents
  • Submodules
    • CodeEntropy.entropy.configurational module
      • ConformationalEntropy
    • CodeEntropy.entropy.graph module
      • EntropyGraph
      • NodeSpec
    • CodeEntropy.entropy.orientational module
      • OrientationalEntropy
      • OrientationalEntropyResult
    • CodeEntropy.entropy.vibrational module
      • VibrationalEntropy
      • VibrationalEntropyResult
    • CodeEntropy.entropy.water module
      • WaterEntropy
      • WaterEntropyInput
    • CodeEntropy.entropy.workflow module
      • EntropyWorkflow
  • Module contents
• CodeEntropy.levels package
  • Subpackages
    • CodeEntropy.levels.dihedrals package
      • Submodules
      • Module contents
    • CodeEntropy.levels.execution package
      • Submodules
      • Module contents
    • CodeEntropy.levels.graph package
      • Submodules
      • Module contents
    • CodeEntropy.levels.nodes package
      • Submodules
      • Module contents
  • Submodules
    • CodeEntropy.levels.axes module
      • AxesCalculator
    • CodeEntropy.levels.forces module
      • ForceTorqueCalculator
      • TorqueInputs
    • CodeEntropy.levels.hierarchy module
      • HierarchyBuilder
    • CodeEntropy.levels.linalg module
      • MatrixUtils
    • CodeEntropy.levels.neighbors module
      • Neighbors
    • CodeEntropy.levels.search module
      • Search
  • Module contents
• CodeEntropy.molecules package
  • Submodules
    • CodeEntropy.molecules.grouping module
      • GroupingConfig
      • MoleculeGrouper
  • Module contents
• CodeEntropy.results package
  • Submodules
    • CodeEntropy.results.reporter module
      • ResultsReporter
  • Module contents
• CodeEntropy.trajectory package
  • Submodules
    • CodeEntropy.trajectory.frames module
      • FrameSelection
    • CodeEntropy.trajectory.mda module
      • UniverseOperations
    • CodeEntropy.trajectory.source module
      • FrameSource
  • Module contents

Submodules

• CodeEntropy.cli module
  • main()

Module contents

CodeEntropy

CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.