openforcefield.typing.engines.smirnoff.parameters.
ParameterHandler
(permit_cosmetic_attributes=False, **kwargs)[source]¶Base class for parameter handlers.
Parameter handlers are configured with some global parameters for a given section. They may also contain a
ParameterList
populated with ParameterType
objects if they are responsile for assigning
SMIRKS-based parameters.
Warning
This API is experimental and subject to change.
Attributes: |
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Methods
add_parameter (parameter_kwargs) |
Add a parameter to the forcefield, ensuring all parameters are valid. |
assign_parameters (topology, system) |
Assign parameters for the given Topology to the specified System object. |
check_handler_compatibility (handler_kwargs) |
Checks if a set of kwargs used to create a ParameterHandler are compatible with this ParameterHandler. |
check_parameter_compatibility (parameter_kwargs) |
Check to make sure that the fields requiring defined units are compatible with the required units for the Parameters handled by this ParameterHandler |
find_matches (entity) |
Find the elements of the topology/molecule matched by a parameter type. |
get_parameter (parameter_attrs) |
Return the parameters in this ParameterHandler that match the parameter_attrs argument |
postprocess_system (topology, system, **kwargs) |
Allow the force to perform a a final post-processing pass on the System following parameter assignment, if needed. |
to_dict ([output_units, …]) |
Convert this ParameterHandler to an OrderedDict, compliant with the SMIRNOFF data spec. |
__init__
(permit_cosmetic_attributes=False, **kwargs)[source]¶Initialize a ParameterHandler, optionally with a list of parameters and other kwargs.
Parameters: |
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Methods
__init__ ([permit_cosmetic_attributes]) |
Initialize a ParameterHandler, optionally with a list of parameters and other kwargs. |
add_parameter (parameter_kwargs) |
Add a parameter to the forcefield, ensuring all parameters are valid. |
assign_parameters (topology, system) |
Assign parameters for the given Topology to the specified System object. |
check_handler_compatibility (handler_kwargs) |
Checks if a set of kwargs used to create a ParameterHandler are compatible with this ParameterHandler. |
check_parameter_compatibility (parameter_kwargs) |
Check to make sure that the fields requiring defined units are compatible with the required units for the Parameters handled by this ParameterHandler |
find_matches (entity) |
Find the elements of the topology/molecule matched by a parameter type. |
get_parameter (parameter_attrs) |
Return the parameters in this ParameterHandler that match the parameter_attrs argument |
postprocess_system (topology, system, **kwargs) |
Allow the force to perform a a final post-processing pass on the System following parameter assignment, if needed. |
to_dict ([output_units, …]) |
Convert this ParameterHandler to an OrderedDict, compliant with the SMIRNOFF data spec. |
Attributes
known_kwargs |
List of kwargs that can be parsed by the function. |
parameters |
The ParameterList that holds this ParameterHandler’s parameter objects |
parameters
¶The ParameterList that holds this ParameterHandler’s parameter objects
known_kwargs
¶List of kwargs that can be parsed by the function.
check_parameter_compatibility
(parameter_kwargs)[source]¶Check to make sure that the fields requiring defined units are compatible with the required units for the Parameters handled by this ParameterHandler
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Raises: |
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check_handler_compatibility
(handler_kwargs)[source]¶Checks if a set of kwargs used to create a ParameterHandler are compatible with this ParameterHandler. This is called if a second handler is attempted to be initialized for the same tag.
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Raises: |
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add_parameter
(parameter_kwargs)[source]¶Add a parameter to the forcefield, ensuring all parameters are valid.
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get_parameter
(parameter_attrs)[source]¶Return the parameters in this ParameterHandler that match the parameter_attrs argument
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find_matches
(entity)[source]¶Find the elements of the topology/molecule matched by a parameter type.
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Returns: |
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assign_parameters
(topology, system)[source]¶Assign parameters for the given Topology to the specified System object.
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postprocess_system
(topology, system, **kwargs)[source]¶Allow the force to perform a a final post-processing pass on the System following parameter assignment, if needed.
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to_dict
(output_units=None, return_cosmetic_attributes=False)[source]¶Convert this ParameterHandler to an OrderedDict, compliant with the SMIRNOFF data spec.
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Returns: |
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