MoleFraction

class openff.evaluator.substances.MoleFraction(value=UNDEFINED)[source]

The mole fraction of a Component in a Substance.

__init__(value=UNDEFINED)

Methods

`__init__`([value])	param value The value of this amount.
`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.
`to_number_of_molecules`(total_substance_molecules)	Converts this amount to an exact number of molecules
`validate`([attribute_type])	Validate the values of the attributes.

Attributes

`identifier`	A string identifier for this amount.
`value`	The value of this amount.

value

The value of this amount. The default value of this attribute is not set and must be set by the user..

to_number_of_molecules(total_substance_molecules, tolerance=None)[source]

Converts this amount to an exact number of molecules

Parameters

total_substance_molecules (int) – The total number of molecules in the whole substance. This amount will contribute to a portion of this total number.
tolerance (float, optional) – The tolerance with which this amount should be in. As an example, when converting a mole fraction into a number of molecules, the total number of molecules may not be sufficiently large enough to reproduce this amount.

Returns

The number of molecules which this amount represents, given the total_substance_molecules.

Return type

int

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 –

classmethod from_json(file_path)

Create this object from a JSON file.

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

json(file_path=None, format=False)

Creates a JSON representation of this class.

Parameters

file_path (str, optional) – The (optional) file path to save the JSON file to.
format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents)

Parses a typed json string into the corresponding class structure.