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--- |
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jupytext: |
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formats: md:myst |
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text_representation: |
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extension: .md |
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format_name: myst |
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format_version: 0.13 |
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jupytext_version: 1.11.5 |
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kernelspec: |
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display_name: Python 3 |
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language: python |
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name: python3 |
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--- |
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# The tutorial 4th |
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Illustrates the simulation features built into the package for refinement purposes. |
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> Note: For general-purpose diffraction simulation, please refer to the standalone toolkit |
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## coding |
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> **1. Save your diffraction data to the root directory and rename the file to `intensity.csv`.** |
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```{code-cell} |
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# import PyXplore package |
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from PyXplore import WPEM |
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import pandas as pd |
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``` |
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> Save the `.cif` file in the root directory and generate its powder diffraction pattern. |
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```{code-cell} |
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_,_,_ = WPEM.XRDSimulation(filepath='Mn2O3.cif',two_theta_range=(10, 120, 0.01),bacI=True,GrainSize=3,orientation=[-0.2, 0.3],thermo_vib=0.2,zero_shift=0.01) |
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``` |
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