_sources/tutorials/simulation/4th.md

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The tutorial 4th

Illustrates the simulation features built into the package for refinement purposes.

Note: For general-purpose diffraction simulation, please refer to the standalone toolkit

coding

1. Save your diffraction data to the root directory and rename the file to intensity.csv.

# import PyXplore package
from PyXplore import WPEM
import pandas as pd

Save the .cif file in the root directory and generate its powder diffraction pattern.

_,_,_ = 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)