Cell

Note

Cell is not a class, but a submodule, which follows the style of the class with the @classmethods. It does not create the cell object, but groups the functions, which corresponds to the cell logic. It is intended to be used as:

>>> from wulfric import Cell
>>> Cell.params([[1,0,0],[0,1,0],[0,0,1]])
(1.0, 1.0, 1.0, 90.0, 90.0, 90.0)

which is equivalent to:

>>> from wulfric.cell import params
>>> params([[1,0,0],[0,1,0],[0,0,1]])
(1.0, 1.0, 1.0, 90.0, 90.0, 90.0)

Functions

Cell.reciprocal(cell)	Computes reciprocal cell.
Cell.from_params([a, b, c, alpha, beta, gamma])	Construct cell from lattice parameters.
Cell.params(cell)	Computes lattice parameters from cell.
Cell.primitive(cell, atoms)	Compute primitive cell.
Cell.scalar_products(cell)	Returns pairwise scalar products of the lattice vectors: