Crystallography code (sknano.core.crystallography)

Contents

Reference/API

sknano.core.crystallography Package

Functions

generate_lattice([from_domain, from_region, ...])	Return a Crystal3DLattice.
pbc_diff(fcoords1, fcoords2)	Return the ‘fractional distance’ between two sets of fractional coordinates, accounting for periodic boundary conditions.
supercell_lattice_points(supercell_matrix)	Generate the fractional coordinates of lattice points in a supercell lattice.

Classes

Crystal2DLattice([a, b, gamma, a1, a2, ...])	2D crystal lattice class.
Crystal3DLattice([a, b, c, alpha, beta, ...])	3D crystal lattice class.
CrystalCell([lattice, basis, coords, ...])	Class representation of crystal structure cell.
Direct2DLatticeMixin	Mixin class for computing the 2D direct lattice parameters from 2D reciprocal lattice parameters.
Direct3DLatticeMixin	Mixin class for computing the 3D direct lattice parameters from 3D reciprocal lattice parameters.
DirectLatticeMixin	alias of Direct3DLatticeMixin
Domain()	Container class for molecular dynamics simulation box metadata.
LatticeBase([nd, cell_matrix, ...])	Base class for crystallographic lattice objects.
Reciprocal2DLattice([a_star, b_star, ...])	2D reciprocal lattice class.
Reciprocal2DLatticeMixin	Mixin class for computing the 2D reciprocal lattice parameters from 2D direct lattice parameters.
Reciprocal3DLattice([a_star, b_star, ...])	3D reciprocal lattice class.
Reciprocal3DLatticeMixin	Mixin class for computing the 3D reciprocal lattice parameters from the 3D direct lattice parameters.
ReciprocalLatticeBase(direct_lattice, nd[, ...])	Base class for crystallographic reciprocal lattice objects.
ReciprocalLatticeMixin	alias of Reciprocal3DLatticeMixin
SuperCell(unit_cell, scaling_matrix[, ...])	Class representation of crystal structure supercell.
UnitCell([lattice, basis, coords, ...])	Base class for abstract representations of crystallographic unit cells.

Class Inheritance Diagram