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

base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

file

File of the current Sile

read(*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()

Returns Geometry object from the CUBE file

read_grid(imag=None)

Returns Grid object from the CUBE file

Parameters:

imag : str or Sile or Grid

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

read_supercell(na=False)

Returns SuperCell object from the CUBE file

Parameters:

na : bool, optional

whether to also return the number of atoms in the geometry

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

Writes Geometry object attached to this grid

Parameters:

geometry : Geometry

geometry to be written

fmt : str, 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(grid, fmt='.5e', imag=False, *args, **kwargs)

Write Grid to the contained file

Parameters:

grid : Grid

the grid to be written in the CUBE file

fmt : str, optional

format used for precision output

imag : bool, optional

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

buffersize : int, optional

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

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

Writes SuperCell object attached to this grid

Parameters:

sc : SuperCell

supercell to be written

fmt : str, 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])