tepkit.core.structure

tepkit.core.structure#

Functions#

abc_to_xyz(...)

Usage

xyz_to_abc(...)

Module Contents#

abc_to_xyz(abc: NumpyArrayNx3[float], lattice: NumpyArray3x3[float]) → NumpyArrayNx3[float]#

Usage#

>>> xyz = abc_to_xyz(abc, lattice)
>>> xyz = abc_to_xyz(np.column_stack((a, b, c)), b_lattice)
>>> x, y, z = abc_to_xyz(abc, lattice).T
>>> x, y, z = abc_to_xyz(np.column_stack((a, b, c)), b_lattice).T
xyz_to_abc(xyz: NumpyArrayNx3[float], lattice: NumpyArray3x3[float], decimal=15) → NumpyArrayNx3[float]#
Parameters:

  • xyz – Cartesian coordinates

  • lattice – Lattice vectors

  • decimal – Number of decimal places to round to, default is 15 (for float64).

Returns:

Fractional coordinates

Usage#

>>> abc = xyz_to_abc(xyz, lattice)
>>> abc = xyz_to_abc(np.column_stack((x, y, z)), lattice)
>>> a, b, c = xyz_to_abc(xyz, lattice).T
>>> a, b, c = xyz_to_abc(np.column_stack((x, y, z)), lattice).T