parse_rdf_output
Extract radial distribution function (RDF) data from RASPA2 simulation output, returning r(Å) and g(r) arrays for each atom pair and the first-peak position to identify adsorption sites and coordination shells.
Instructions
Parse RASPA2 radial distribution function (RDF) output files (3-3).
RASPA2 writes RDF data to RDF__.dat files when 'ComputeRDF yes' is set in simulation.input (requires NVT-MC or NVT-MD simulation).
Returns r(Å) and g(r) arrays per pair, plus first-peak position — useful for identifying preferred adsorption sites and coordination shells.
component_a / component_b: optional name filters (e.g. "CO2", "framework"). Leave empty to return all RDF datasets in the output directory.
Args: output_dir: Path to RASPA2 Output directory. component_a: Optional filter: only return pairs containing this name. component_b: Optional filter: only return pairs containing this name.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| output_dir | Yes | ||
| component_a | No | ||
| component_b | No |