rdf_util
Short description
@author: Moritz F P Becker
- pyrid.evaluation.rdf_util.create_rb_hgrid(Simulation, RBs, RB_Types, box_lengths, N, System)[source]
Creates the hierarchical grid for the rigid bead molecules.
- Parameters
- Simulationobject
Instance of the Simulation class
- RBsobject
Instance of the RBs class
- RB_Typeslist of strings
List of molecule types.
- box_lengthsfloat64[3]
Simulation box lengths
- Nint64
Number of molecules
- Systemobject
Instance of the System class
- Returns
- array like
Hierarchical grid
- pyrid.evaluation.rdf_util.radial_distr_function(System, RDF_types, RBs, HGrid, RDF_cutoff, rdf_bins, rdf_hist)[source]
Samples the radial distribution function from the positions of a molecule population.
- Parameters
- Systemobject
Instance of the System class
- RB_Typeslist of strings
List of molecule types.
- RBsobject
Instance of the RBs class
- HGridarray like
Hierarchical grid
- RDF_cutofffloat64
Cutoff distance for the rdf sampling.
- rdf_binsint64
Number of bins (resolution).
- rdf_histfloat64[:]
Empty array of length rdf_bins.