LaVoieDesert / pyMaud

scripts to parse and manipulate MAUD project.par files

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