How tuhh-tvt/opencosmo-rs_py works
openCOSMO-RS(py) is a Python implementation of COSMO-RS for predicting mixture thermodynamic properties from quantum-chemistry surface data. The principal workflow parses a COSMO file, builds molecule and segment representations, then calculates mixture properties using parameterized segment interactions and combinatorial terms. The package also provides sigma-profile and molecular visualizations. The connections shown follow excerpts and SOURCE INDEX references; visualization’s wider inputs and unsampled calculation details are not inferred.
Main entry points: cosmors.py Mixture calculation · molecules.py Molecule structures · input_parsers.py COSMO parser · segtp_collection.py Segment types
Components 10
Input processing
- COSMO parser
src/opencosmorspy/input_parsers.py
Molecular preparation
- Molecule structures
src/opencosmorspy/molecules.py - Geometry helpers
src/opencosmorspy/helper_functions.py - Segment types
src/opencosmorspy/segtp_collection.py
COSMO-RS model
- Model parameters
src/opencosmorspy/parameterization.py - Mixture calculation
src/opencosmorspy/cosmors.py - Combinatorial term
src/opencosmorspy/cosmors.py - Enthalpic term
src/opencosmorspy/cosmors.py
Visualization
- Profiles and 3D
src/opencosmorspy/cosmo_visualizations.py
Other components
- Package user
Connections 12
- Package user → COSMO parser: provides COSMO data
- Molecule structures → COSMO parser: parses structures
src/opencosmorspy/molecules.py - Molecule structures → Geometry helpers: uses geometry
src/opencosmorspy/molecules.py - Molecule structures → Model parameters: selects settings
src/opencosmorspy/molecules.py - Molecule structures → Segment types: assigns segment types
src/opencosmorspy/molecules.py - Mixture calculation → Molecule structures: uses molecules
src/opencosmorspy/cosmors.py - Mixture calculation → Model parameters: configures model
src/opencosmorspy/cosmors.py - Mixture calculation → Segment types: uses segment types
src/opencosmorspy/cosmors.py - Mixture calculation → Combinatorial term: calculates submodel
src/opencosmorspy/cosmors.py - Mixture calculation → Enthalpic term: calculates submodel
src/opencosmorspy/cosmors.py - Profiles and 3D → COSMO parser: reads sigma profiles
src/opencosmorspy/cosmo_visualizations.py - Package user → Mixture calculation: requests prediction