hikari.scripts.fcf

Functions

baycon_plot([x_key, y_key, a, b, c, al, be, ga, ...])	For a given .fcf file prepare a bayesian conditional probability plot
observed_vs_calculated_plot([input_path, ...])
normal_probability_plot([input_path, input_format, ...])
fcf_descriptors([input_path, input_format])
calculate_sample_form_factors(a, b, c, al, be, ga, ...)	Estimate and print selected IAM XRD form factors for given crystal structure

Module Contents

hikari.scripts.fcf.baycon_plot(x_key='ze', y_key='si', a=10.0, b=10.0, c=10.0, al=90.0, be=90.0, ga=90.0, input_path='shelx.fcf', input_format='shelx_fcf', input_wavelength='MoKa', output_path='baycon.png')

For a given .fcf file prepare a bayesian conditional probability plot between x_key and y_key.

Parameters:

• x_key (str) – Parameter of HklFrame which will be placed on x axis

• y_key (str) – Parameter of HklFrame which will be placed on x axis

• a (float) – Unit cell parameter a in Angstrom.

• b (float) – Unit cell parameter b in Angstrom.

• c (float) – Unit cell parameter c in Angstrom.

• al (float) – Unit cell parameter alpha in degrees.

• be (float) – Unit cell parameter alpha in degrees.

• ga (float) – Unit cell parameter alpha in degrees.

• input_path (str) – Path to the input .fcf file.

• input_format (int or str or dict) – Format of the input .fcf file. For reference see hikari.dataframes.HklFrame.interpret_hkl_format().

• input_wavelength (float or str) – Wavelength of radiation utilised in experiment.

• output_path (str) – Path to the output .png file.

hikari.scripts.fcf.observed_vs_calculated_plot(input_path='shelx.fcf', input_format='shelx_fcf', output_path='Io_vs_Ic.png')

hikari.scripts.fcf.normal_probability_plot(input_path='shelx.fcf', input_format='shelx_fcf', output_path='Io_vs_Ic.png')

hikari.scripts.fcf.fcf_descriptors(input_path='shelx.fcf', input_format='shelx_fcf')

hikari.scripts.fcf.calculate_sample_form_factors(a, b, c, al, be, ga, space_group, res_path)

Estimate and print selected IAM XRD form factors for given crystal structure

Parameters:

• a (float) – Unit cell parameter a in Angstrom.

• b (float) – Unit cell parameter b in Angstrom.

• c (float) – Unit cell parameter c in Angstrom.

• al (float) – Unit cell parameter alpha in degrees.

• be (float) – Unit cell parameter alpha in degrees.

• ga (float) – Unit cell parameter alpha in degrees.

• space_group (str or int) – Short Hermann-Mauguin name or index of space group. For details see table in hikari.symmetry.space_groups.

• res_path (str) – Absolute or relative path to the input .res file.

Returns:

None

Return type:

None