openforcefield.typing.engines.smirnoff.parameters.ParameterList¶

class openforcefield.typing.engines.smirnoff.parameters.ParameterList(input_parameter_list=None)[source]¶

Parameter list that also supports accessing items by SMARTS string.

Warning

This API is experimental and subject to change.

Methods

append(parameter)	Add a ParameterType object to the end of the ParameterList
clear()
copy()
count(value)
extend(other)	Add a ParameterList object to the end of the ParameterList
index(item)	Get the numerical index of a ParameterType object or SMIRKS in this ParameterList.
insert(index, parameter)	Add a ParameterType object as if this were a list
pop([index])	Raises IndexError if list is empty or index is out of range.
remove(value)	Raises ValueError if the value is not present.
reverse	L.reverse() – reverse IN PLACE
sort([key, reverse])
to_list([return_cosmetic_attributes])	Render this ParameterList to a normal list, serializing each ParameterType-derived object in it to dict.

__init__(input_parameter_list=None)[source]¶

Initialize a new ParameterList, optionally providing a list of ParameterType objects to initially populate it.

Parameters:	input_parameter_list: list[ParameterType], default=None A pre-existing list of ParameterType-based objects. If None, this ParameterList will be initialized empty.

Methods

__init__([input_parameter_list])	Initialize a new ParameterList, optionally providing a list of ParameterType objects to initially populate it.
append(parameter)	Add a ParameterType object to the end of the ParameterList
clear()
copy()
count(value)
extend(other)	Add a ParameterList object to the end of the ParameterList
index(item)	Get the numerical index of a ParameterType object or SMIRKS in this ParameterList.
insert(index, parameter)	Add a ParameterType object as if this were a list
pop([index])	Raises IndexError if list is empty or index is out of range.
remove(value)	Raises ValueError if the value is not present.
reverse	L.reverse() – reverse IN PLACE
sort([key, reverse])
to_list([return_cosmetic_attributes])	Render this ParameterList to a normal list, serializing each ParameterType-derived object in it to dict.

append(parameter)[source]¶

Add a ParameterType object to the end of the ParameterList

Parameters:	parameter : a ParameterType-derived object

extend(other)[source]¶

Add a ParameterList object to the end of the ParameterList

Parameters:	other : a ParameterList

index(item)[source]¶

Get the numerical index of a ParameterType object or SMIRKS in this ParameterList. Raises ValueError if the item is not found.

Parameters:	item : ParameterType-derived object or str The parameter or SMIRKS to look up in this ParameterList
Returns:	index : int The index of the found item

insert(index, parameter)[source]¶

Add a ParameterType object as if this were a list

Parameters:	index : int The numerical position to insert the parameter at parameter : a ParameterType-derived object The parameter to insert

to_list(return_cosmetic_attributes=False)[source]¶

Render this ParameterList to a normal list, serializing each ParameterType-derived object in it to dict.

Parameters:	return_cosmetic_attributes : bool, optional. default = False Whether to return non-spec attributes of each ParameterType-derived object.
Returns:	parameter_list : List[dict] A serialized representation of a ParameterList, with each ParameterType it contains converted to dict.

clear() → None -- remove all items from L¶

copy() → list -- a shallow copy of L¶

count(value) → integer -- return number of occurrences of value¶

pop([index]) → item -- remove and return item at index (default last).¶

Raises IndexError if list is empty or index is out of range.

remove(value) → None -- remove first occurrence of value.¶

Raises ValueError if the value is not present.

reverse()¶

L.reverse() – reverse IN PLACE

sort(key=None, reverse=False) → None -- stable sort *IN PLACE*¶