mdsuite.experiment.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) –