sknano.core.crystallography.Crystal3DStructure

class sknano.core.crystallography.Crystal3DStructure(lattice=None, basis=None, coords=None, cartesian=False, scaling_matrix=None, structure=None, **kwargs)

Base class for 3D crystal structures.

Parameters:

lattice : LatticeBase sub-class

basis : {list, BasisAtoms}

coords : {list}, optional

cartesian : {bool}, optional

scaling_matrix : {int, list}, optional

structure : Crystal3DStructure, optional

Attributes

atoms	Structure StructureAtoms.
basis	Structure BasisAtoms.
crystal_cell	Structure CrystalCell.
fmtstr	Format string.
lattice	Structure Crystal3DLattice.
scaling_matrix	CrystalCell.scaling_matrix.
structure	Pointer to self.
structure_data	Alias for BaseStructureMixin.structure.
unit_cell	Structure UnitCell.

Methods

clear()	Clear list of BaseStructureMixin.atoms.
from_pymatgen_structure(structure)	Return a Crystal3DStructure from a pymatgen.core.Structure.
from_spacegroup(sg[, lattice, basis, coords])	Return a Crystal3DStructure from a spacegroup number/symbol.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
read_data(*args, **kwargs)
read_dump(*args, **kwargs)
read_xyz(*args, **kwargs)
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
todict()
transform_lattice(scaling_matrix[, ...])
translate(t[, fix_anchor_points])	Translate crystal cell basis.
write_data(**kwargs)
write_dump(**kwargs)
write_xyz(**kwargs)