PhysicalProperty¶
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class
propertyestimator.properties.
PhysicalProperty
(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=None, source=None)[source]¶ Represents the value of any physical property and it’s uncertainty.
It additionally stores the thermodynamic state at which the property was collected, the phase it was collected in, information about the composition of the observed system, and metadata about how the property was collected.
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__init__
(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=None, source=None)[source]¶ 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.
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 …
The pressure at which the property was collected.
The temperature at which the property was collected.
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property
temperature
¶ The temperature at which the property was collected.
- Type
propertyestimator.unit.Quantity or None
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property
pressure
¶ The pressure at which the property was collected.
- Type
propertyestimator.unit.Quantity or None
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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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set_value
(value, uncertainty)[source]¶ 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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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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json
()¶ Creates a JSON representation of this class.
- Returns
The JSON representation of this class.
- Return type
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