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
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Add a ParameterType object to the end of the ParameterList |
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Remove all items from list. |
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Return a shallow copy of the list. |
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Return number of occurrences of value. |
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Add a ParameterList object to the end of the ParameterList |
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Get the numerical index of a ParameterType object or SMIRKS in this ParameterList. |
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Add a ParameterType object as if this were a list |
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Remove and return item at index (default last). |
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Remove first occurrence of value. |
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Reverse IN PLACE. |
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Stable sort IN PLACE. |
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Render this ParameterList to a normal list, serializing each ParameterType object in it to dict. |
__init__
(self, input_parameter_list=None)[source]¶Initialize a new ParameterList, optionally providing a list of ParameterType objects to initially populate it.
A pre-existing list of ParameterType-based objects. If None, this ParameterList will be initialized empty.
Methods
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Initialize a new ParameterList, optionally providing a list of ParameterType objects to initially populate it. |
|
Add a ParameterType object to the end of the ParameterList |
|
Remove all items from list. |
|
Return a shallow copy of the list. |
|
Return number of occurrences of value. |
|
Add a ParameterList object to the end of the ParameterList |
|
Get the numerical index of a ParameterType object or SMIRKS in this ParameterList. |
|
Add a ParameterType object as if this were a list |
|
Remove and return item at index (default last). |
|
Remove first occurrence of value. |
|
Reverse IN PLACE. |
|
Stable sort IN PLACE. |
|
Render this ParameterList to a normal list, serializing each ParameterType object in it to dict. |
append
(self, parameter)[source]¶Add a ParameterType object to the end of the ParameterList
extend
(self, other)[source]¶Add a ParameterList object to the end of the ParameterList
index
(self, item)[source]¶Get the numerical index of a ParameterType object or SMIRKS in this ParameterList. Raises ValueError if the item is not found.
The parameter or SMIRKS to look up in this ParameterList
The index of the found item
insert
(self, index, parameter)[source]¶Add a ParameterType object as if this were a list
The numerical position to insert the parameter at
The parameter to insert
to_list
(self, discard_cosmetic_attributes=True)[source]¶Render this ParameterList to a normal list, serializing each ParameterType object in it to dict.
Whether to discard non-spec attributes of each ParameterType object.
A serialized representation of a ParameterList, with each ParameterType it contains converted to dict.
clear
(self, /)¶Remove all items from list.
copy
(self, /)¶Return a shallow copy of the list.
count
(self, value, /)¶Return number of occurrences of value.
pop
(self, index=-1, /)¶Remove and return item at index (default last).
Raises IndexError if list is empty or index is out of range.
remove
(self, value, /)¶Remove first occurrence of value.
Raises ValueError if the value is not present.
reverse
(self, /)¶Reverse IN PLACE.
sort
(self, /, *, key=None, reverse=False)¶Stable sort IN PLACE.