mdsuite.calculators.kirkwood_buff_integrals 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¶
If you use this module please cite us with:
Summary¶
Module for the computation of kirkwood buff integrals.
- class mdsuite.calculators.kirkwood_buff_integrals.Args(savgol_order: int, savgol_window_length: int, number_of_bins: int, number_of_configurations: int, cutoff: float)[source]¶
Bases:
object
Data class for the saved properties.
- class mdsuite.calculators.kirkwood_buff_integrals.KirkwoodBuffIntegral(**kwargs)[source]¶
Bases:
Calculator
Class for the calculation of the Kirkwood-Buff integrals.
- 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)
- rdf = None
rdf tensor_values being studied.
- Type:
- radii = None
radii tensor_values corresponding to the rdf.
- Type:
Examples
experiment.run.KirkwoodBuffIntegral()