CHAP.utils.material

File : general.py Author : Rolf Verberg Description: Module defining the Material class

Module Contents

Classes

Material

Base class for materials in an sin2psi or EDD analysis. Right now it assumes a single material, extend its ability to do differently when test data is available

Data

POEDER_INTENSITY_CUTOFF
logger

API

CHAP.utils.material.POEDER_INTENSITY_CUTOFF

1e-08

CHAP.utils.material.logger

‘getLogger(…)’

class CHAP.utils.material.Material(material_name=None, material_file=None, sgnum=None, lattice_parameters_angstroms=None, atoms=None, pos=None, enrgy=None)

Base class for materials in an sin2psi or EDD analysis. Right now it assumes a single material, extend its ability to do differently when test data is available

Initialization

Initialize Material.

lattice_parameters(index=0)

Convert from internal nm units to angstrom.

ds_unique(tth_tol=None, tth_max=None, round_sig=8)

Return the unique lattice spacings.

hkls_unique(tth_tol=None, tth_max=None, round_sig=8)

Return the unique HKLs.

add_material(material_name, material_file=None, sgnum=None, lattice_parameters_angstroms=None, atoms=None, pos=None, dmin_angstroms=0.6)

Add a material.

get_ds_unique(tth_tol=None, tth_max=None, round_sig=8)

Get the list of unique lattice spacings from material HKLs.

Parameters

tth_tol : two theta tolerance (in degrees) tth_max : maximum two theta value (in degrees) round_sig : significant digits, passed to round() function

Returns

hkls: list of hkl’s corresponding to the unique lattice spacings ds: list of the unique lattice spacings

static make_material(material_name, material_file=None, sgnum=None, lattice_parameters_angstroms=None, atoms=None, pos=None, dmin_angstroms=0.6)

Use HeXRD to get material properties when a materials file is provided. Use xrayutilities otherwise.