pyMaud

scripts to parse and manipulate MAUD project.par files.

MAUD is an amazing tool to analyse diffraction data (and more), checkout here

• http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/maud/Installers/maudInstallers.html
• https://github.com/luttero/Maud

but the manipulation off many files simultaneously is quite difficulte. I have seen many different solution from different people. I propose my scripts, under development, to help, as I have not found what I search around.

Example 01

extract the cell parameters of the different phases

#coding: utf-8
#!/usr/bin/env python

from maud_parser2 import maud_parser
from maud_parse_value import parse_single_maud_value_nokeyword, get_value


fichier = "data/A01_texture.par"
data = maud_parser(fichier, debug=False)
compo = data['data_sample_Sample_x']['#subordinateObject_layer1']['_pd_phase_atom_%']
    
print(fichier)
i = 0
for key in data['data_sample_Sample_x']:
    if "_pd_phase_name" in data['data_sample_Sample_x'][key]:
        pname = data['data_sample_Sample_x'][key]["_pd_phase_name"]['v_words']['value']
        _compo = parse_single_maud_value_nokeyword(compo[i])
        print("   {:s}{}({:5.2f}%): {},{},{}".format(
            pname,
            ' '*(25-len(pname)),
            get_value(_compo)*100,
            get_value(data['data_sample_Sample_x'][key]["_cell_length_a"]),
            get_value(data['data_sample_Sample_x'][key]["_cell_length_b"]),
            get_value(data['data_sample_Sample_x'][key]["_cell_length_c"]),
            ))
        i += 1

will give as result

data/A01_texture.par
    cementite                ( 3.36%): 4.511985,5.065079,6.7294774
    gamma-Fe                 ( 9.03%): 3.5815272,3.5815272,3.5815272
    martensite               (87.61%): 2.8529925,2.8529925,2.9219563

Example 02

quick overview of the project by analysing the 'par' file

#coding: utf-8
#!/usr/bin/env python

from maud_analyse_project import maud_project_analysis


fichier = "data/A01_texture.par"
maud_project_analysis(fichier) 

will give as result

    --- Maud par file analysis ---
data/A01_texture.par

Put a title here
Last update Thu Feb 23 17:51:40 CET 2017

Samples
_ data_sample_Sample_x: Sample description
    cementite                ( 3.36%): 4.511985,5.065079,6.7294774
    gamma-Fe                 ( 9.03%): 3.5815272,3.5815272,3.5815272
    martensite               (87.61%): 2.8529925,2.8529925,2.9219563