Shape

class sisl.shape.Shape(center)

Bases: object

Baseclass for all shapes. Logical operations are implemented on this class.

This class must be sub classed.

Also all the required methods are predefined although they issue an error if they are not implemented in the sub-classed class.

There are a few routines that are necessary when implementing an inherited class:

center

return the geometric center of the shape.

within

Returns a boolean array which defines whether a coordinate is within or outside the shape.

within_index

Equivalent to within, however only the indices of those within are returned.

copy

Create a new identical shape.

The minimal requirement a shape can have are the above attributes.

Subclassed shapes may have additional methods by which they are defined.

Any Shape may be used to construct other shapes by applying set operations. Currently implemented binary operators are:

__or__/__add__ : set union, either | or + operator (not or)

__and__ : set intersection, & operator (not and)

__sub__ : set complement, - operator

__xor__ : set disjunctive union, ^ operator

Parameters

center ((3,)) – the center of the shape

Attributes

__doc__
__module__
__slots__
_center
center	The geometric center of the shape

Methods

__add__(other)
__and__(other)
__contains__(other)	Checks whether all of other is within the shape
__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__eq__	Return self==value.
__format__	Default object formatter.
__ge__	Return self>=value.
__getattribute__	Return getattr(self, name).
__gt__	Return self>value.
__hash__	Return hash(self).
__init__(center)	Initialize self.
__init_subclass__	This method is called when a class is subclassed.
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__	Create and return a new object.
__or__(other)
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__sizeof__	Size of object in memory, in bytes.
__str__()	Return str(self).
__sub__(other)
__subclasshook__	Abstract classes can override this to customize issubclass().
__xor__(other)
scale(scale)	Return a new Shape with a scaled size
toCuboid()	Create a cuboid which is surely encompassing the full shape
toEllipsoid()	Create an ellipsoid which is surely encompassing the full shape
toSphere()	Create a sphere which is surely encompassing the full shape
within(other, *args, **kwargs)	Return True if other is fully within self
within_index(other, *args, **kwargs)	Return indices of the elements of other that are within the shape

property center

The geometric center of the shape

scale(scale)

Return a new Shape with a scaled size

toCuboid()

Create a cuboid which is surely encompassing the full shape

toEllipsoid()

Create an ellipsoid which is surely encompassing the full shape

toSphere()

Create a sphere which is surely encompassing the full shape

within(other, *args, **kwargs)

Return True if other is fully within self

If other is an array, an array will be returned for each of these.

Parameters

• other (array_like) – the array/object that is checked for containment

• *args – passed directly to within_index

• **kwargs – passed directly to within_index

within_index(other, *args, **kwargs)

Return indices of the elements of other that are within the shape