API

Documentation for each of the classes contained within the openff.evaluator framework.

Client Side API

Exceptions

EvaluatorException

A serializable wrapper around an Exception.

Server Side API

Physical Property API

`PhysicalProperty`	Represents the value of any physical property and it's uncertainty if provided.
`PropertyPhase`	An enum describing the phase that a property was collected in.
`Source`	Container class for information about how a property was measured / calculated.
`CalculationSource`	Contains any metadata about how a physical property was calculated.
`MeasurementSource`	Contains any metadata about how a physical property was measured by experiment.

Built-in Properties

Substance Definition

`Substance`	Defines the components, their amounts, and their roles in a system.
`Component`	Defines a single component in a chemical system, as well as it's role within the system (if any).
`Amount`	A representation of the amount of a given component in a Substance.
`ExactAmount`	The exact number of instances of a Component in a Substance.
`MoleFraction`	The mole fraction of a Component in a Substance.

State Definition

ThermodynamicState

Data specifying a physical thermodynamic state obeying Boltzmann statistics.

Data Set API

PhysicalPropertyDataSet

An object for storing and curating data sets of both physical property measurements and estimated.

NIST ThermoML Archive

`ThermoMLDataSet`	A dataset of physical property measurements created from a ThermoML dataset.
`register_thermoml_property`	A function used to map a property from the ThermoML archive to an internal PhysicalProperty object of the correct type.
`thermoml_property`	A decorator which wraps around the register_thermoml_property method.

Taproom

Data Set Curation

`CurationComponent`	A base component for curation components which apply a particular operation (such as filtering or data conversion) to a data set.
`CurationComponentSchema`	A base class for schemas which specify how particular curation components should be applied to a data set.

Filtering

FreeSolv

ThermoML

`ImportThermoMLDataSchema`
`ImportThermoMLData`	A component which will import all supported data from the NIST ThermoML archive for (optionally) specified journals.

Data Point Selection

Data Conversion

`ConvertExcessDensityDataSchema`
`ConvertExcessDensityData`	A component for converting binary mass density data to excess molar volume data and vice versa where pure density data measured for the components is available.

Force Field API

`ForceFieldSource`	A helper object to define the source of a force field and any associated meta data, such as version, file paths, or generation options.
`SmirnoffForceFieldSource`	A wrapper around force fields based on the SMIRks Native Open Force Field (SMIRNOFF) specification.
`TLeapForceFieldSource`	A wrapper around Amber force fields which may be applied via the tleap software package.
`LigParGenForceFieldSource`	A wrapper and the OPLSAAM force field which can be applied via the LigParGen server.

Gradient Estimation

`ParameterGradientKey`
`ParameterGradient`

Calculation Layers API

`CalculationLayer`	An abstract representation of a calculation layer whose goal is to estimate a set of physical properties using a single approach, such as a layer which employs direct simulations to estimate properties, or one which reweights cached simulation data to the same end.
`CalculationLayerResult`	The result of attempting to estimate a property using a CalculationLayer.
`CalculationLayerSchema`	A schema which encodes the options that a CalculationLayer should use when estimating a given class of physical properties.
`calculation_layer`	A decorator which registers a class as being a calculation layer which may be used in property calculations.
`register_calculation_layer`	Registers a class as being a calculation layer which may be used in property calculations.
`register_calculation_schema`	Registers the default calculation schema to use when estimating a class of properties (e.g.

Built-in Calculation Layers

`WorkflowCalculationLayer`	An calculation layer which uses the built-in workflow framework to estimate sets of physical properties.
`WorkflowCalculationSchema`	A schema which encodes the options and the workflow schema that a CalculationLayer should use when estimating a given class of physical properties using the built-in workflow framework.

`SimulationLayer`	A calculation layer which employs molecular simulation to estimate sets of physical properties.
`SimulationSchema`	A schema which encodes the options and the workflow schema that the SimulationLayer should use when estimating a given class of physical properties using the built-in workflow framework.

`ReweightingLayer`	A CalculationLayer which attempts to 'reweight' cached simulation data to evaluate the values of properties at states which have not previously been simulated directly, but where simulations at similar states have been run previously.
`ReweightingSchema`	A schema which encodes the options and the workflow schema that the ReweightingLayer should use when estimating a given class of physical properties using the built-in workflow framework.
`default_storage_query`	Return the default query to use when retrieving cached simulation

Calculation Backends API

`CalculationBackend`	An abstract base representation of an openff-evaluator calculation backend.
`ComputeResources`	An object which stores how many of each type of computational resource (threads or gpu's) is available to a calculation worker.
`QueueWorkerResources`	An extended resource object with properties specific to calculations which will run on queue based resources, such as LSF, PBS or SLURM.

Dask Backends

Storage API

StorageBackend

An abstract base representation of how the openff-evaluator will interact with and store simulation data.

Built-in Storage Backends

LocalFileStorage

A storage backend which stores files in directories on the local disk.

Data Classes

`BaseStoredData`	A base representation of cached data to be stored by a storage backend.
`HashableStoredData`	Represents a class of data objects which can be rapidly compared / indexed by their hash values.
`ForceFieldData`	A data container for force field objects which will be saved to disk.
`ReplaceableData`	Represents a piece of stored data which can be replaced in a StorageBackend by another piece of data of the same type.
`BaseSimulationData`	A base class for classes which will store the outputs of a molecular simulation
`StoredSimulationData`	A representation of data which has been cached from a single previous simulation.
`StoredFreeEnergyData`	A representation of data which has been cached from an free energy calculation which computed the free energy difference between a start and end state.

Data Queries

`BaseDataQuery`	A base class for queries which can be made to a StorageBackend.
`SubstanceQuery`	A query which focuses on finding data which was collected for substances with specific traits, e.g which contains both a solute and solvent, or only a solvent etc.
`ForceFieldQuery`	A class used to query a StorageBackend for ForceFieldData which meet the specified criteria.
`BaseSimulationDataQuery`	The base class for queries which will retrieve `BaseSimulationData` derived data.
`SimulationDataQuery`	A class used to query a `StorageBackend` for `StoredSimulationData` objects which meet the specified set of criteria.
`FreeEnergyDataQuery`	A class used to query a `StorageBackend` for `FreeEnergyData` objects which meet the specified set of criteria.

Attributes

`FilePath`	Represents a string file path.
`StorageAttribute`	A descriptor used to mark attributes of a class as those which store information about a cached piece of data.
`QueryAttribute`	A descriptor used to add additional metadata to attributes of a storage query.

Workflow API

`Workflow`	Encapsulates and prepares a workflow which is able to estimate a physical property.
`WorkflowException`	An exception which was raised while executing a workflow protocol.
`WorkflowGraph`	A hierarchical structure for storing and submitting the workflows which will estimate a set of physical properties..
`WorkflowResult`	The result of executing a Workflow as part of a WorkflowGraph.
`Protocol`	The base class for a protocol which would form one step of a larger property calculation workflow.
`ProtocolGraph`	A graph of connected protocols which may be executed together.
`ProtocolGroup`	A group of workflow protocols to be executed in one batch.
`workflow_protocol`	A decorator which registers a class as being a protocol which may be included in workflows.
`register_workflow_protocol`	Registers a class as being a protocol which may be included in workflows.

Schemas

`ProtocolSchema`	A json serializable representation of a workflow protocol.
`ProtocolGroupSchema`	A json serializable representation of a workflow protocol group.
`ProtocolReplicator`	A protocol replicator contains the information necessary to replicate parts of a property estimation workflow.
`WorkflowSchema`	The schematic for a property estimation workflow.

Attributes

`BaseMergeBehavior`	A base class for enums which will describes how attributes should be handled when attempting to merge similar protocols.
`MergeBehavior`	A enum which describes how attributes should be handled when attempting to merge similar protocols.
`InequalityMergeBehavior`	A enum which describes how attributes which can be compared with inequalities should be merged.
`InputAttribute`	A descriptor used to mark an attribute of an object as an input to that object.
`OutputAttribute`	A descriptor used to mark an attribute of an as an output of that object.

Placeholder Values

`ReplicatorValue`	A placeholder value which will be set by a protocol replicator with the specified id.
`ProtocolPath`	Represents a pointer to the output of another protocol.

Built-in Workflow Protocols

Analysis

`BaseAverageObservable`	An abstract base class for protocols which will calculate the average value of an observable and its uncertainty via bootstrapping.
`AverageObservable`	Computes the average value of an observable as well as bootstrapped uncertainties for the average.
`AverageDielectricConstant`	Computes the average value of the dielectric constant from a set of dipole moments (M) and volumes (V) sampled over the course of a molecular simulation such that `eps = 1 + (<M^2> - <M>^2) / (3.0 * eps_0 * <V> * kb * T)` [1]_.
`AverageFreeEnergies`	A protocol which computes the Boltzmann weighted average (ΔG° = -RT × Log[ Σ_{n} exp(-βΔG°_{n}) ]) of a set of free energies which were measured at the same thermodynamic state.
`ComputeDipoleMoments`	A protocol which will compute the dipole moment for each configuration in a trajectory and for a given parameterized system.
`BaseDecorrelateProtocol`	An abstract base class for protocols which will subsample a set of data, yielding only equilibrated, uncorrelated data.
`DecorrelateTrajectory`	A protocol which will subsample frames from a trajectory, yielding only uncorrelated frames as determined from a provided statistical inefficiency and equilibration time.
`DecorrelateObservables`	A protocol which will subsample a trajectory of observables, yielding only uncorrelated entries as determined from a provided statistical inefficiency and equilibration time.

Coordinate Generation

`BuildCoordinatesPackmol`	Creates a set of 3D coordinates with a specified composition using the PACKMOL package.
`SolvateExistingStructure`	Solvates a set of 3D coordinates with a specified solvent using the PACKMOL package.
`BuildDockedCoordinates`	Creates a set of coordinates for a ligand bound to some receptor.

Force Field Assignment

Gradients

ZeroGradients

Zeros the gradients of an observable with respect to a specified set of force field parameters.

Groups

ConditionalGroup

A collection of protocols which are to execute until a given condition is met.

Miscellaneous

`AddValues`	A protocol to add together a list of values.
`SubtractValues`	A protocol to subtract one value from another such that:
`MultiplyValue`	A protocol which multiplies a value by a specified scalar
`DivideValue`	A protocol which divides a value by a specified scalar
`WeightByMoleFraction`	Multiplies a value by the mole fraction of a component in a Substance.
`FilterSubstanceByRole`	A protocol which takes a substance as input, and returns a substance which only contains components whose role match a given criteria.
`DummyProtocol`	A protocol whose only purpose is to return an input value as an output value.

OpenMM

`OpenMMEnergyMinimisation`	A protocol to minimise the potential energy of a system using OpenMM.
`OpenMMSimulation`	Performs a molecular dynamics simulation in a given ensemble using an OpenMM backend.
`OpenMMEvaluateEnergies`	Re-evaluates the energy of a series of configurations for a given set of force field parameters using OpenMM.

Reweighting

`ConcatenateTrajectories`	A protocol which concatenates multiple trajectories into a single one.
`ConcatenateObservables`	A protocol which concatenates multiple `ObservableFrame` objects into a single `ObservableFrame` object.
`BaseEvaluateEnergies`	A base class for protocols which will re-evaluate the energy of a series of configurations for a given set of force field parameters.
`BaseMBARProtocol`	Re-weights a set of observables using MBAR to calculate the average value of the observables at a different state than they were originally measured.
`ReweightObservable`	Reweight an array of observables to a new state using MBAR.
`ReweightDielectricConstant`	Computes the avergage value of the dielectric constant be re-weighting a set a set of dipole moments and volumes using MBAR.

Simulation

`BaseEnergyMinimisation`	A base class for protocols which will minimise the potential energy of a given system.
`BaseSimulation`	A base class for protocols which will perform a molecular simulation in a given ensemble and at a specified state.

Storage

UnpackStoredSimulationData

Loads a StoredSimulationData object from disk, and makes its attributes easily accessible to other protocols.

YANK Free Energies

Workflow Construction Utilities

Attribute Utilities

`Attribute`	A custom descriptor used to add useful metadata to class attributes.
`AttributeClass`	A base class for objects which require well defined attributes with additional metadata.
`UNDEFINED`	A custom type used to differentiate between `None` values, and an undeclared optional value.
`PlaceholderValue`	A class to act as a place holder for an attribute whose value is not known a priori, but will be set later by some specialised code.

Observable Utilities

`Observable`	A class which stores the mean value of an observable as well as the standard error in the mean.
`ObservableArray`	A class which stores the value(s) of an observable obtained via molecule simulation (or simulation data) as well as optionally the derivatives of the value with respect to certain force field parameters.
`ObservableType`	An enumeration of the common observables which may be extracted from molecular simulations (or simulation data) and stored in an `ObservableFrame`.
`ObservableFrame`	A data object for storing and retrieving frames of the thermodynamic observables enumerated by the `ObservableType` enum.
`bootstrap`	Bootstrapping a set of observables to compute the average value of the observables as well as the the standard error in the average.

Plug-in Utilities

Plug-ins

`register_default_plugins`	Registers the built-in workflow protocols, calculation layers and physical properties with the plugin system.
`register_external_plugins`	Registers any supported plugins found in external packages with the plugin system.