cubeSile

class sisl.io.cube.cubeSile(filename, mode='r', comment=None, *args, **kwargs)

CUBE file object

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(self, filename[, mode, comment])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_geometry(self)	Returns Geometry object from the CUBE file
read_grid(self[, imag])	Returns Grid object from the CUBE file
read_supercell(self[, na])	Returns SuperCell object from the CUBE file
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(self, geometry[, fmt, size, …])	Writes Geometry object attached to this grid
write_grid(self, grid[, fmt, imag])	Write Grid to the contained file
write_supercell(self, sc[, fmt, size, origo])	Writes SuperCell object attached to this grid

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters

kwargs :

keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_geometry(self)

Returns Geometry object from the CUBE file

read_grid(self, imag=None)

Returns Grid object from the CUBE file

Parameters

imagstr or Sile or Grid

the imaginary part of the grid. If the geometries does not match an error will be raised.

read_supercell(self, na=False)

Returns SuperCell object from the CUBE file

Parameters

nabool, optional

whether to also return the number of atoms in the geometry

write(self, *args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters

**kwargs :

keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.

write_geometry(self, geometry, fmt='15.10e', size=None, origo=None, *args, **kwargs)

Writes Geometry object attached to this grid

Parameters

geometryGeometry

geometry to be written

fmtstr, optional

floating point format for stored values

size(3, ), optional

shape of the stored grid ([1, 1, 1])

origo(3, ), optional

origo of the cell ([0, 0, 0])

write_grid(self, grid, fmt='.5e', imag=False, *args, **kwargs)

Write Grid to the contained file

Parameters

gridGrid

the grid to be written in the CUBE file

fmtstr, optional

format used for precision output

imagbool, optional

write only imaginary part of the grid, default to only writing the real part.

buffersizeint, optional

size of the buffer while writing the data, (6144)

write_supercell(self, sc, fmt='15.10e', size=None, origo=None, *args, **kwargs)

Writes SuperCell object attached to this grid

Parameters

scSuperCell

supercell to be written

fmtstr, optional

floating point format for stored values

size(3, ), optional

shape of the stored grid ([1, 1, 1])

origo(3, ), optional

origo of the cell ([0, 0, 0])