crystal

Crystallography-related utilities and functions.

Functions

B_to_rmt(B)	Convert the B matrix to the reciprocal metric tensor.
UBI_to_mt(UBI)	Convert from (U.B)^-1 matrix to metric tensor.
lpars_rlpars_to_B(lpars, rlpars)	Get the Busing-Levy B matrix from the direct and reciprocal lattice parameters.
lpars_to_B(lpars)	Convert lattice parameters to B matrix (cross-transform).
lpars_to_mt(lpars)	Convert lattice parameters to metric tensor.
metric_to_volume(metric)	Get the volume of the (direct or reciprocal space) unit cell from the (direct or reciprocal space) metric tensor.
mt_to_rmt(mt)	Convert metric tensor to reciprocal metric tensor.
mt_to_lpars(metric)	Convert (direct or reciprocal) metric tensor back to (direct or reciprocal) lattice parameters.
rmt_to_mt(rmt)	Convert reciprocal metric tensor to metric tensor.

Classes

Crystal(unit_cell, symmetry)	Class to hold and manipulate a crystal, which we think of as a UnitCell() with a Symmetry().
Grain(UBI)	An oriented UnitCell() with no symmetry.
Structure(dd_crystal)	A Crystal() with some Symmetry() and some atoms.
Symmetry(sym_instance)	Class to hold and manipulate symmetry operators.
UnitCell(cell_input)	Class to hold and manipulate a unit cell.