GBSAType
- class openff.toolkit.typing.engines.smirnoff.parameters.GBSAType(smirks, allow_cosmetic_attributes=False, **kwargs)
A SMIRNOFF GBSA type.
Warning
This API is experimental and subject to change.
- __init__(smirks, allow_cosmetic_attributes=False, **kwargs)
Create a ParameterType.
- Parameters:
smirks – The SMIRKS match for the provided parameter type.
allow_cosmetic_attributes – Whether to permit non-spec kwargs (“cosmetic attributes”). If True, non-spec kwargs will be stored as an attribute of this parameter which can be accessed and written out. Otherwise an exception will be raised.
Methods
__init__
(smirks[, allow_cosmetic_attributes])Create a ParameterType.
add_cosmetic_attribute
(attr_name, attr_value)Add a cosmetic attribute to this object.
attribute_is_cosmetic
(attr_name)Determine whether an attribute of this object is cosmetic.
delete_cosmetic_attribute
(attr_name)Delete a cosmetic attribute from this object.
to_dict
([discard_cosmetic_attributes, ...])Convert this object to dict format.
Attributes
id
parent_id
radius
scale
smirks
- add_cosmetic_attribute(attr_name, attr_value)
Add a cosmetic attribute to this object.
This attribute will not have a functional effect on the object in the OpenFF Toolkit, but can be written out during output.
Warning
The API for modifying cosmetic attributes is experimental and may change in the future (see issue #338).
- Parameters:
attr_name – Name of the attribute to define for this object.
attr_value – The value of the attribute to define for this object.
- attribute_is_cosmetic(attr_name)
Determine whether an attribute of this object is cosmetic.
Warning
The API for modifying cosmetic attributes is experimental and may change in the future (see issue #338).
- Parameters:
attr_name – The attribute name to check
- Returns:
is_cosmetic – Returns True if the attribute is defined and is cosmetic. Returns False otherwise.
- delete_cosmetic_attribute(attr_name)
Delete a cosmetic attribute from this object.
Warning
The API for modifying cosmetic attributes is experimental and may change in the future (see issue #338).
- Parameters:
attr_name – Name of the cosmetic attribute to delete.
- to_dict(discard_cosmetic_attributes: bool = False, duplicate_attributes: list[str] | None = None) dict
Convert this object to dict format.
The returning dictionary contains all the
ParameterAttribute
andIndexedParameterAttribute
as well as cosmetic attributes ifdiscard_cosmetic_attributes
isFalse
.- Parameters:
discard_cosmetic_attributes – Whether to discard non-spec attributes of this object
duplicate_attributes – A list of names of attributes that redundantly decsribe data and should be discarded during serializaiton
- Returns:
smirnoff_dict – The SMIRNOFF-compliant dict representation of this object.