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scripts to parse and manipulate MAUD project.par files
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LaVoieDesert/pyMaud
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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.
extract the cell parameters of the different phases
#coding: utf-8#!/usr/bin/env pythonfrom maud_parser2 import maud_parserfrom maud_parse_value import parse_single_maud_value_nokeyword, get_valuefichier = "data/A01_texture.par"data = maud_parser(fichier, debug=False)compo = data['data_sample_Sample_x']['#subordinateObject_layer1']['_pd_phase_atom_%'] print(fichier)i = 0for 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 += 1will 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%): 2.8529925,2.8529925,2.9219563quick overview of the project by analysing the 'par' file
#coding: utf-8#!/usr/bin/env pythonfrom maud_analyse_project import maud_project_analysisfichier = "data/A01_texture.par"maud_project_analysis(fichier)will give as result
--- Maud par file analysis ---data/A01_texture.parPut a title hereLast update Thu Feb 23 17:51:40 CET 2017Samples_ 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