Density

class propertyestimator.properties.Density(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=None, source=None)[source]

A class representation of a density property

__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.

get_default_reweighting_workflow_schema(options)

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

metadata

Additional metadata associated with this property, such as file paths to coordinate files or …

multi_component_property

pressure

The pressure at which the property was collected.

required_data_class

temperature

The temperature at which the property was collected.

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

WorkflowSchema

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

WorkflowSchema

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

WorkflowSchema

json()

Creates a JSON representation of this class.

Returns

The JSON representation of this class.

Return type

str

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

classmethod parse_json(string_contents, encoding='utf8')

Parses a typed json string into the corresponding class structure.

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

  • encoding (str) – The encoding of the string_contents.

Returns

The parsed class.

Return type

Any

property pressure

The pressure at which the property was collected.

Type

propertyestimator.unit.Quantity or None

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.

property temperature

The temperature at which the property was collected.

Type

propertyestimator.unit.Quantity or None