porereax.rdf

Module for sampling radial distribution functions (RDF).

The module provides RdfSampler for pair-distribution sampling of specified atom pairs.

Classes

RdfSampler

Sampler class for radial distribution functions (RDF).

Module Contents

class porereax.rdf.RdfSampler(name_out: str, pairs: list, dimension: str, region, process_id: int, atom_lib: dict, masses: dict, num_frames: int, box: numpy.ndarray, num_bins: int, r_max: float, system_properties: dict)

Bases: porereax.meta_sampler.AtomSampler

Sampler class for radial distribution functions (RDF).

sample(frame_id: int, mol_index: dict, mol_bonds: dict, bond_mask: dict, frame: object, bond_enum: object, positions_transformed: numpy.ndarray)

Sample data for the current frame. Must be implemented by subclasses.

join_samplers(num_cores)

Join sampler data from multiple processes and normalize RDF.

Parameters:

num_cores (int) – Number of parallel processes used.