CellFromABC (
        a,
        b,
        c,
        alpha,
        beta,
        gamma,
        )

Return a Cell() object corresponding to the given unit cell parameters, with a standard orientation()

CellFromFile (
        filename,
        wavelength=None,
        standardize=1,
        hardware=None,
        axcrit=None,
        transformtrigonal=1,
        pointgroup=None,
        bravaistype=None,
        )

Read a unit-cell file, and return a Cell() object.

The only argument that is obligatory is the filename. Based on the filename, this routine will run similar functions from other modules that can read a unit cell from a ".rmat" file or a denzo ".x" file.

It is useful to either specify a hardware object, or at the very least a wavelength, as many methods of the Cell will not work without them.

All the other arguments are hints to control the cell standardization algorithm. Since ".rmat" files can contain the standardized cell, these options might be ignored in some cases (but any discrepancies normally result in warning messages.

CellInCanvas (
        cell,
        canvas,
        normalize=1,
        )

Draw the direct and reciprocal cell vectors into the given canvas. If normalize==1, all vectors are drawn with unit lengths. If normalize==0, all vectors are drawn with relative lengths.

CrystalSystem (
        a,
        b,
        c,
        alpha,
        beta,
        gamma,
        )

Return the name of the highest crystal system that is compatible with the given cell parameters, by comparing angles and lengths with fixed tolerances

DenzoRotatedMatrix (
        a,
        b,
        c,
        alpha,
        beta,
        gamma,
        xrot,
        yrot,
        zrot,
        )

Returns an Rmat containing the given unit cell and orientation, given in denzo parameters.

FakeCell ( hardware=None )

Return a cubic Cell() with a,b,c=100

LowSpaceGroup (
        a,
        b,
        c,
        alpha,
        beta,
        gamma,
        bravais='P',
        )

Return the lowest-symmetry space group that is compatible with the lattice symmetry exposed by the 6 given cell parameters and has the given Bravais type.

StdCrystalSystem (
        a,
        b,
        c,
        alpha,
        beta,
        gamma,
        )

Returns the name of the highest crystal system compatible with the given 6 cell parameters.

VolumeSigma (
        a,
        b,
        c,
        al,
        be,
        ga,
        )

Given cell parameters each with their standard deviation, calculate the unit cell volume and its standard deviation

Each of the parameters should be a 2-tuple of (value, sigma), and the return value is also (volume, sigma)

bldmat (
        v1,
        v2,
        v3,
        )

Builds a matrix from 3 columnar vectors

celvolume ( cel )

Calculate the cell volume given 6 cell parameters as a 6-tuple

splitmat ( m )

Split a matrix into its 3 columns

vec_reduce (
        a,
        b,
        c,
        )

Given three non-coplanar lattice vectors a,b,c; calculate three shortest possible non-coplanar lattice vectors using a Buerger cell reduction. Return as a 3-tuple a,b,c from shortest to longest.