Amount
- class openff.evaluator.substances.Amount(value=<openff.evaluator.attributes.attributes.UndefinedAttribute object>)[source]
A representation of the amount of a given component in a Substance.
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)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
A string identifier for this amount.
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.. This attribute is read-only.
- property identifier
A string identifier for this amount.
- abstract 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
- 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
- json(file_path=None, format=False)
Creates a JSON representation of this class.
- 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 –