mdsuite.calculators.coordination_number_calculation module¶

MDSuite: A Zincwarecode package.

License¶

This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html

SPDX-License-Identifier: EPL-2.0

Copyright Contributors to the Zincwarecode Project.

Contact Information¶

email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/

Citation¶

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Summary¶

Module to compute coodination numbers.

class mdsuite.calculators.coordination_number_calculation.Args(savgol_order: int, savgol_window_length: int, number_of_bins: int, number_of_configurations: int, cutoff: float, number_of_shells: int)[source]¶

Bases: object

Data class for the saved properties.

cutoff: float¶

number_of_bins: int¶

number_of_configurations: int¶

number_of_shells: int¶

savgol_order: int¶

savgol_window_length: int¶

class mdsuite.calculators.coordination_number_calculation.CoordinationNumbers(**kwargs)[source]¶

Bases: Calculator

Class for the calculation of coordination numbers.

experiment¶

Class object of the experiment.

Type:: class object

data_range¶

Range over which the property should be evaluated. This is not applicable to the current analysis as the full rdf will be calculated.

Type:: int (default=500)

x_label¶

How to label the x axis of the saved plot.

Type:: str

y_label¶

How to label the y axis of the saved plot.

Type:: str

analysis_name¶

Name of the analysis. used in saving of the tensor_values and figure.

Type:: str

file_to_study¶

The tensor_values file corresponding to the rdf being studied.

Type:: str

integral_data¶

integrated rdf tensor_values.

Type:: list

species_tuple¶

A list of species combinations being studied.

Type:: list

indices¶

A list of indices which correspond to to correct coordination numbers.

Type:: list

rdf_data¶

RDF data from the user to use in the computation.

Type:: Computation