pymatgen.analysis.diffraction.core module¶

This module implements core classes for calculation of diffraction patterns.

class AbstractDiffractionPatternCalculator[source]¶

Bases: abc.ABC

Abstract base class for computing the diffraction pattern of a crystal.

abstract get_pattern(structure, scaled=True, two_theta_range=(0, 90))[source]¶

Calculates the diffraction pattern for a structure.

Parameters

structure (Structure) – Input structure
scaled (bool) – Whether to return scaled intensities. The maximum peak is set to a value of 100. Defaults to True. Use False if you need the absolute values to combine XRD plots.
two_theta_range ([float of length 2]) – Tuple for range of two_thetas to calculate in degrees. Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting sphere of radius 2 / wavelength.

Returns

(DiffractionPattern)

get_plot(structure, two_theta_range=(0, 90), annotate_peaks=True, ax=None, with_labels=True, fontsize=16)[source]¶

Returns the diffraction plot as a matplotlib.pyplot.

Parameters

structure – Input structure
two_theta_range ([float of length 2]) – Tuple for range of two_thetas to calculate in degrees. Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting sphere of radius 2 / wavelength.
annotate_peaks – Whether to annotate the peaks with plane information.
ax – matplotlib Axes or None if a new figure should be created.
with_labels – True to add xlabels and ylabels to the plot.
fontsize – (int) fontsize for peak labels.

Returns

(matplotlib.pyplot)

plot_structures(structures, fontsize=6, **kwargs)[source]¶

Plot diffraction patterns for multiple structures on the same figure.

Parameters

structures (Structure) – List of structures
two_theta_range ([float of length 2]) – Tuple for range of two_thetas to calculate in degrees. Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting sphere of radius 2 / wavelength.
annotate_peaks (bool) – Whether to annotate the peaks with plane information.
fontsize – (int) fontsize for peak labels.

Keyword arguments controlling the display of the figure:

kwargs	Meaning
title	Title of the plot (Default: None).
show	True to show the figure (default: True).
savefig	“abc.png” or “abc.eps” to save the figure to a file.
size_kwargs	Dictionary with options passed to fig.set_size_inches e.g. size_kwargs=dict(w=3, h=4)
tight_layout	True to call fig.tight_layout (default: False)
ax_grid	True (False) to add (remove) grid from all axes in fig. Default: None i.e. fig is left unchanged.
ax_annotate	Add labels to subplots e.g. (a), (b). Default: False
fig_close	Close figure. Default: False.

show_plot(structure, **kwargs)[source]¶

Shows the diffraction plot.

Parameters

structure (Structure) – Input structure
two_theta_range ([float of length 2]) – Tuple for range of two_thetas to calculate in degrees. Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting sphere of radius 2 / wavelength.
annotate_peaks (bool) – Whether to annotate the peaks with plane information.

class DiffractionPattern(x, y, hkls, d_hkls)[source]¶

A representation of a diffraction pattern

Parameters

x – Two theta angles.
y – Intensities
hkls – [{“hkl”: (h, k, l), “multiplicity”: mult}], where {“hkl”: (h, k, l), “multiplicity”: mult} is a dict of Miller indices for all diffracted lattice facets contributing to each intensity.
d_hkls – List of interplanar spacings.

get_unique_families(hkls)[source]¶

Returns unique families of Miller indices. Families must be permutations of each other.