DielectricConstant
- class openff.evaluator.properties.DielectricConstant(thermodynamic_state=None, phase=PropertyPhase.Undefined, substance=None, value=None, uncertainty=None, source=None)[source]
A class representation of a dielectric property
- __init__(thermodynamic_state=None, phase=PropertyPhase.Undefined, substance=None, value=None, uncertainty=None, source=None)
Constructs a new PhysicalProperty object.
- Parameters
thermodynamic_state (ThermodynamicState) – The thermodynamic state that the property was measured in.
phase (PropertyPhase) – The phase that the property was measured in.
substance (Substance) – The composition of the substance that was measured.
value (openff.evaluator.unit.Quantity) – The value of the measured physical property.
uncertainty (openff.evaluator.unit.Quantity) – The uncertainty in the measured value.
source (Source) – The source of this property.
Methods
__init__
([thermodynamic_state, phase, ...])Constructs a new PhysicalProperty object.
default_reweighting_schema
([...])Returns the default calculation schema to use when estimating this property by reweighting existing data.
default_simulation_schema
([...])Returns the default calculation schema to use when estimating this class of property from direct simulations.
openff.evaluator.unit.Unit: The default unit (e.g.
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 gradients of this property with respect to different force field parameters.
A unique identifier string assigned to this property
Additional metadata associated with this property.
The phase / phases that this property was measured in.
The original source of this physical property.
The substance that this property was measured estimated for.
The thermodynamic state that this propertywas measured / estimated at.
The uncertainty in measured / estimated value of this property.
The measured / estimated value of this property.
- classmethod default_unit()[source]
openff.evaluator.unit.Unit: The default unit (e.g. g / mol) associated with this class of property.
- static default_simulation_schema(absolute_tolerance=UNDEFINED, relative_tolerance=UNDEFINED, n_molecules=1000)[source]
Returns the default calculation schema to use when estimating this class of property from direct simulations.
- Parameters
absolute_tolerance (openff.evaluator.unit.Quantity, optional) – The absolute tolerance to estimate the property to within.
relative_tolerance (float) – The tolerance (as a fraction of the properties reported uncertainty) to estimate the property to within.
n_molecules (int) – The number of molecules to use in the simulation.
- Returns
The schema to follow when estimating this property.
- Return type
- static default_reweighting_schema(absolute_tolerance=UNDEFINED, relative_tolerance=UNDEFINED, n_effective_samples=50)[source]
Returns the default calculation schema to use when estimating this property by reweighting existing data.
- Parameters
absolute_tolerance (openff.evaluator.unit.Quantity, optional) – The absolute tolerance to estimate the property to within.
relative_tolerance (float) – The tolerance (as a fraction of the properties reported uncertainty) to estimate the property to within.
n_effective_samples (int) – The minimum number of effective samples to require when reweighting the cached simulation data.
- Returns
The schema to follow when estimating this property.
- Return type
- 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
- gradients
The gradients of this property with respect to different force field parameters. The default value of this attribute is not set. This attribute is optional.
- Type
- metadata
Additional metadata associated with this property. All property metadata will be made accessible to estimation workflows. The default value of this attribute is not set. This attribute is optional.
- Type
- classmethod parse_json(string_contents)
Parses a typed json string into the corresponding class structure.
- phase
The phase / phases that this property was measured in. The default value of this attribute is not set and must be set by the user..
- Type
- source
The original source of this physical property. The default value of this attribute is not set. This attribute is optional.
- Type
- substance
The substance that this property was measured estimated for. The default value of this attribute is not set and must be set by the user..
- Type
- thermodynamic_state
The thermodynamic state that this propertywas measured / estimated at. The default value of this attribute is not set and must be set by the user..
- Type
- uncertainty
The uncertainty in measured / estimated value of this property. The default value of this attribute is not set. This attribute is optional.
- Type
Quantity
- validate(attribute_type=None)
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 –