CodeEntropy package¶

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.

Subpackages¶

CodeEntropy.config package
- Submodules
  - CodeEntropy.config.argparse module
    - ArgSpec
    - ConfigResolver
  - CodeEntropy.config.runtime module
    - CodeEntropyRunner
CodeEntropy.core package
- Submodules
  - CodeEntropy.core.logging module
    - ErrorFilter
    - LoggingConfig
CodeEntropy.entropy package
- Subpackages
  - CodeEntropy.entropy.nodes package
    - Submodules
- Submodules
CodeEntropy.levels package
- Subpackages
  - CodeEntropy.levels.nodes package
    - Submodules
- Submodules
CodeEntropy.molecules package
- Submodules
  - CodeEntropy.molecules.grouping module
    - GroupingConfig
    - MoleculeGrouper
CodeEntropy.results package
- Submodules
  - CodeEntropy.results.reporter module
    - ResultsReporter

Submodules¶

CodeEntropy.cli module
- main()