ReweightingSchema

class openff.evaluator.layers.reweighting.ReweightingSchema[source]

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.

__init__()

Methods

__init__()

from_json(file_path)

Create this object from a JSON file.

get_attributes([attribute_type])

Returns all attributes of a specific attribute_type.

json([file_path, format])

Creates a JSON representation of this class.

parse_json(string_contents)

Parses a typed json string into the corresponding class structure.

validate([attribute_type])

Validate the values of the attributes.

Attributes

absolute_tolerance

The absolute uncertainty that the property should be estimated to within.

maximum_data_points

The maximum number of data points to include as part of the multi-state reweighting calculations.

relative_tolerance

The relative uncertainty that the property should be estimated to within, i.e relative_tolerance * measured_property.uncertainty.

storage_queries

The queries to perform when retrieving data for each of the components in the system from the storage backend.

temperature_cutoff

The maximum difference between the target temperature and the temperature at which cached data was collected to.

workflow_schema

The workflow schema to use when estimating properties.

storage_queries

The queries to perform when retrieving data for each of the components in the system from the storage backend. The keys of this dictionary will correspond to the metadata keys made available to the workflow system.

Type

dict

maximum_data_points

The maximum number of data points to include as part of the multi-state reweighting calculations. If zero, no cap will be applied. The default value of this attribute is 4.

Type

int

temperature_cutoff

The maximum difference between the target temperature and the temperature at which cached data was collected to. Data collected for temperatures outside of this cutoff will be ignored. The default value of this attribute is 5.0 kelvin.

Type

Quantity

validate(attribute_type=None)[source]

Validate the values of the attributes. If attribute_type is set, only attributes of that type will be validated.

Parameters

attribute_type (type of Attribute, optional) – The type of attribute to validate.

Raises

ValueError or AssertionError

absolute_tolerance

The absolute uncertainty that the property should be estimated to within. This attribute is mutually exclusive with the relative_tolerance attribute. The default value of this attribute is not set. This attribute is optional.

Type

Quantity

classmethod from_json(file_path)

Create this object from a JSON file.

Parameters

file_path (str) – The path to load the JSON from.

Returns

The parsed class.

Return type

cls

classmethod get_attributes(attribute_type=None)

Returns all attributes of a specific attribute_type.

Parameters

attribute_type (type of Attribute, optional) – The type of attribute to search for.

Returns

The names of the attributes of the specified type.

Return type

list of str

json(file_path=None, format=False)

Creates a JSON representation of this class.

Parameters
  • file_path (str, optional) – The (optional) file path to save the JSON file to.

  • format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents)

Parses a typed json string into the corresponding class structure.

Parameters

string_contents (str or bytes) – The typed json string.

Returns

The parsed class.

Return type

Any

relative_tolerance

The relative uncertainty that the property should be estimated to within, i.e relative_tolerance * measured_property.uncertainty. This attribute is mutually exclusive with the absolute_tolerance attribute. The default value of this attribute is not set. This attribute is optional.

Type

float

workflow_schema

The workflow schema to use when estimating properties. The default value of this attribute is not set and must be set by the user..

Type

WorkflowSchema