openff.toolkit.typing.engines.smirnoff.parameters.ParameterList
- class openff.toolkit.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.
- __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
(/)Remove all items from list.
copy
(/)Return a shallow copy of the list.
count
(value, /)Return number of occurrences of 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])Remove and return item at index (default last).
remove
(value, /)Remove first occurrence of value.
reverse
(/)Reverse IN PLACE.
sort
(*[, key, reverse])Stable sort IN PLACE.
to_list
([discard_cosmetic_attributes])Render this ParameterList to a normal list, serializing each ParameterType object in it to dict.
- append(parameter)[source]
Add a ParameterType object to the end of the ParameterList
- Parameters
- parametera ParameterType object
- extend(other)[source]
Add a ParameterList object to the end of the ParameterList
- Parameters
- othera ParameterList
- index(item)[source]
Get the numerical index of a ParameterType object or SMIRKS in this ParameterList. Raises ParameterLookupError if the item is not found.
- Parameters
- itemParameterType object or str
The parameter or SMIRKS to look up in this ParameterList
- Returns
- indexint
The index of the found item
- Raises
- ParameterLookupError if SMIRKS pattern is passed in but not found
- insert(index, parameter)[source]
Add a ParameterType object as if this were a list
- Parameters
- indexint
The numerical position to insert the parameter at
- parametera ParameterType object
The parameter to insert
- to_list(discard_cosmetic_attributes=True)[source]
Render this ParameterList to a normal list, serializing each ParameterType object in it to dict.
- Parameters
- discard_cosmetic_attributesbool, optional. Default = True
Whether to discard non-spec attributes of each ParameterType object.
- Returns
- parameter_listList[dict]
A serialized representation of a ParameterList, with each ParameterType it contains converted to dict.