EnthalpyOfVaporization¶
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class
propertyestimator.properties.
EnthalpyOfVaporization
(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=None, source=None)[source]¶ A class representation of an enthalpy of vaporization property
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__init__
(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=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 (unit.Quantity) – The value of the measured physical property.
uncertainty (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.
Returns the default workflow to use when estimating this property by reweighting existing data.
get_default_simulation_workflow_schema
([options])Returns the default workflow to use when estimating this property from direct simulations.
get_default_workflow_schema
(calculation_layer)Returns the default workflow schema to use for a specific calculation layer.
json
()Creates a JSON representation of this class.
parse_json
(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
set_value
(value, uncertainty)Set the value and uncertainty of this property.
Attributes
Additional metadata associated with this property, such as file paths to coordinate files or …
Returns whether this property is dependant on properties of the full mixed substance, or whether it is also dependant on the properties of the individual components also.
The pressure at which the property was collected.
required_data_class
The temperature at which the property was collected.
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property
multi_component_property
¶ Returns whether this property is dependant on properties of the full mixed substance, or whether it is also dependant on the properties of the individual components also.
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static
get_default_workflow_schema
(calculation_layer, options=None)[source]¶ Returns the default workflow schema to use for a specific calculation layer.
- Parameters
calculation_layer (str) – The calculation layer which will attempt to execute the workflow defined by this schema.
options (WorkflowOptions) – The options to use when setting up the default workflows.
- Returns
The default workflow schema.
- Return type
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static
get_default_simulation_workflow_schema
(options=None)[source]¶ Returns the default workflow to use when estimating this property from direct simulations.
- Parameters
options (WorkflowOptions) – The default options to use when setting up the estimation workflow.
- Returns
The schema to follow when estimating this property.
- Return type
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static
get_default_reweighting_workflow_schema
(options)[source]¶ Returns the default workflow to use when estimating this property by reweighting existing data.
- Parameters
options (WorkflowOptions) – The default options to use when setting up the estimation workflow.
- Returns
The schema to follow when estimating this property.
- Return type
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json
()¶ Creates a JSON representation of this class.
- Returns
The JSON representation of this class.
- Return type
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property
metadata
¶ Additional metadata associated with this property, such as file paths to coordinate files or …
All property metadata will be made accessible to property estimation workflows.
- Type
dict of str and Any
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classmethod
parse_json
(string_contents, encoding='utf8')¶ Parses a typed json string into the corresponding class structure.
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property
pressure
¶ The pressure at which the property was collected.
- Type
propertyestimator.unit.Quantity or None
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set_value
(value, uncertainty)¶ Set the value and uncertainty of this property.
- Parameters
value (propertyestimator.unit.Quantity) – The value of the property.
uncertainty (propertyestimator.unit.Quantity) – The uncertainty in the properties value.
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