mdsuite.experiment.run module¶

MDSuite run module.

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 Zincware Project.

Description: Collection of calculators / transformations for exp.run

class mdsuite.experiment.run.RunComputation(experiment: Experiment = None, experiments: List[Experiment] = None)[source]¶

Bases: object

Collection of all calculators that can be used by an experiment.

property AngularDistributionFunction: AngularDistributionFunction¶

property CoordinateUnwrapper: Type[CoordinateUnwrapper]¶

property CoordinateWrapper: Type[CoordinateWrapper]¶

property CoordinationNumbers: CoordinationNumbers¶

property EinsteinDiffusionCoefficients: EinsteinDiffusionCoefficients¶

property EinsteinDistinctDiffusionCoefficients: EinsteinDistinctDiffusionCoefficients¶

property EinsteinHelfandIonicConductivity: EinsteinHelfandIonicConductivity¶

property EinsteinHelfandThermalConductivity: EinsteinHelfandThermalConductivity¶

property EinsteinHelfandThermalKinaci: EinsteinHelfandThermalKinaci¶

property GreenKuboDiffusionCoefficients: GreenKuboDiffusionCoefficients¶

property GreenKuboDistinctDiffusionCoefficients: GreenKuboDistinctDiffusionCoefficients¶

property GreenKuboIonicConductivity: GreenKuboIonicConductivity¶

property GreenKuboThermalConductivity: GreenKuboThermalConductivity¶

property GreenKuboViscosity: GreenKuboViscosity¶

property GreenKuboViscosityFlux: GreenKuboViscosityFlux¶

property IntegratedHeatCurrent: Type[IntegratedHeatCurrent]¶

property IonicCurrent: Type[IonicCurrent]¶

property KinaciIntegratedHeatCurrent: Type[KinaciIntegratedHeatCurrent]¶

property KirkwoodBuffIntegral: KirkwoodBuffIntegral¶

property MolecularMap: Type[MolecularMap]¶

property MomentumFlux: Type[MomentumFlux]¶

property NernstEinsteinIonicConductivity: NernstEinsteinIonicConductivity¶

property PotentialOfMeanForce: PotentialOfMeanForce¶

property RadialDistributionFunction: RadialDistributionFunction¶

property ScaleCoordinates: Type[ScaleCoordinates]¶

property ThermalFlux: Type[ThermalFlux]¶

property TranslationalDipoleMoment: Type[TranslationalDipoleMoment]¶

property UnwrapViaIndices: Type[UnwrapViaIndices]¶

property VelocityFromPositions: Type[VelocityFromPositions]¶

exp_wrapper(func)[source]¶

transformation_wrapper(func: Union[Type[Transformations], Any])[source]¶

Run the transformation for every selected experiment.

Parameters:: func (a transformation to be attached to the experiment/s) –