openforcefield.typing.engines.smirnoff.parameters.ParameterList¶
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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
(/)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.
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__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.
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append
(parameter)[source]¶ Add a ParameterType object to the end of the ParameterList
- Parameters
- parametera ParameterType object
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extend
(other)[source]¶ Add a ParameterList object to the end of the ParameterList
- Parameters
- othera ParameterList
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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
- itemParameterType object or str
The parameter or SMIRKS to look up in this ParameterList
- Returns
- indexint
The index of the found item
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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
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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.
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clear
(/)¶ Remove all items from list.
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copy
(/)¶ Return a shallow copy of the list.
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count
(value, /)¶ Return number of occurrences of value.
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pop
(index=-1, /)¶ Remove and return item at index (default last).
Raises IndexError if list is empty or index is out of range.
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remove
(value, /)¶ Remove first occurrence of value.
Raises ValueError if the value is not present.
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reverse
(/)¶ Reverse IN PLACE.
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sort
(*, key=None, reverse=False)¶ Stable sort IN PLACE.
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