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.
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
The absolute uncertainty that the property should be estimated to within.
The maximum number of data points to include as part of the multi-state reweighting calculations.
The relative uncertainty that the property should be estimated to within, i.e relative_tolerance * measured_property.uncertainty.
The queries to perform when retrieving data for each of the components in the system from the storage backend.
The maximum difference between the target temperature and the temperature at which cached data was collected to.
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
- 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
- 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
- classmethod parse_json(string_contents)
Parses a typed json string into the corresponding class structure.
- 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