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])

Sort the list in ascending order and return None.

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

parameter (a ParameterType 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 ParameterLookupError if the item is not found.

Parameters

item (ParameterType object or str) – The parameter or SMIRKS to look up in this ParameterList

Returns

index (int) – 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
  • index (int) – The numerical position to insert the parameter at

  • parameter (a 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_attributes (bool, optional. Default = True) – Whether to discard non-spec attributes of each ParameterType object.

Returns

parameter_list (List[dict]) – A serialized representation of a ParameterList, with each ParameterType it contains converted to dict.

clear()

Remove all items from list.

copy()

Return a shallow copy of the list.

count(value, /)

Return number of occurrences of value.

pop(index=- 1, /)

Remove and return item at index (default last).

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

remove(value, /)

Remove first occurrence of value.

Raises ValueError if the value is not present.

reverse()

Reverse IN PLACE.

sort(*, key=None, reverse=False)

Sort the list in ascending order and return None.

The sort is in-place (i.e. the list itself is modified) and stable (i.e. the order of two equal elements is maintained).

If a key function is given, apply it once to each list item and sort them, ascending or descending, according to their function values.

The reverse flag can be set to sort in descending order.