sisl.geom.AtomIndex

class sisl.geom.AtomIndex

Bases: AtomCategory

Classify atoms based on indices

Parameters:

  • *args (int or list of int) – each value will be equivalent to in=set(args)

  • **kwargs (key, value) – if key is a function it must accept two values value, atom where value is the value on this command. The function should return anything that can be interpreted as a True/False. Multiple key equates to an and statement.

Examples

>>> aidx = AtomIndex(1, 4, 5)
>>> geom.sub(aidx) == geom.sub([1, 4, 5])
>>> aidx = AtomIndex(mod=2) # odd indices
>>> geom.sub(aidx) == geom.sub(range(1, len(geom), 2))
>>> aidx = ~AtomIndex(mod=2) # even indices
>>> geom.sub(aidx) == geom.sub(range(0, len(geom), 2))
>>> aidx = ~AtomIndex(mod=3) # every 3rd atom
>>> geom.sub(aidx) == geom.sub(range(0, len(geom), 3))
>>> aidx = AtomIndex(mod=3) # [1, 2, 4, 5, ...]: range(na) - range(0, na, 3)
>>> geom.sub(aidx) == geom.sub(range(0, len(geom), 3))

Methods

categorize(geometry[, atoms])

Do categorization

is_class(name[, case])

Query whether name matches the class name by removing a prefix kw

kw(**kwargs)

Create categories based on keywords

Attributes

name

Name of category
categorize(geometry, atoms=None)[source]

Do categorization

Parameters:
classmethod is_class(name, case=True)

Query whether name matches the class name by removing a prefix kw

This is important to ensure that users match the full class name by omitting the prefix returned from this method.

This is an abstract method to ensure sub-classes of Category implements it.

For instance:

class MyCategory(Category):

    @classmethod
    def is_class(cls, name):
         # strip "My" and do comparison
         return cl.__name__.lower()[2:] == name.lower()

would enable one to compare against the base category scheme.

This has the option to search case-sensitivity or not.

Return type:

bool

classmethod kw(**kwargs)

Create categories based on keywords

This will search through the inherited classes and return and & category object for all keywords.

Since this is a class method one should use this on the base category class in the given section of the code.

property name

Name of category