porereax.charge

Module for sampling atomic charges.

The module provides ChargeSampler to sample charge histograms of specified atom structures.

Classes

ChargeSampler

Sampler class for atomic charges.

Module Contents

class porereax.charge.ChargeSampler(name_out: str, atoms: list, dimension: str, region, process_id: int, atom_lib: dict, masses: dict, num_frames: int, box: numpy.ndarray, system_properties: dict, num_bins: int, range: tuple)

Bases: porereax.meta_sampler.AtomSampler

Sampler class for atomic charges.

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.

Parameters:

num_cores (int) – Number of parallel processes used.