--- jupytext: formats: md:myst text_representation: extension: .md format_name: myst format_version: 0.13 jupytext_version: 1.11.5 kernelspec: display_name: Python 3 language: python name: python3 --- # The tutorial 3rd Provides a tutorial on analyzing amorphous signals. ## coding > **1. Save your diffraction data to the root directory and rename the file to `intensity.csv`.** ```{code-cell} # import PyXplore package from PyXplore import WPEM import pandas as pd ``` > **2. Parse your diffraction data (`2θ`, intensity) and perform background processing.** ```{code-cell} intensity_csv = pd.read_csv(r'intensity.csv',header=None ) var = WPEM.BackgroundFit(intensity_csv,lowAngleRange=3.8,poly_n=12,bac_split=8,bac_num=100) ``` > **3. After running the code, a new folder named `ConvertedDocuments` will be created in the root directory. This folder contains the background information.** > **Copy the two important files — `bac.csv` and `no_bac_intensity.csv` — from `ConvertedDocuments` into the root directory, as they are required for the next steps.** > **Parse the `.cif` file as demonstrated in the crystal fitting section, and generate the `peak0.csv` file.** ```{code-cell} # The wavelength is set according to the actual light source wavelength = [1.03] # The file name of non-background data (2theta-intensity data) no_bac_intensity_file = "no_bac_intensity.csv" # The file name of raw/original data (2theta-intensity data) original_file = "intensity.csv" # The file name of background data (2theta-intensity data) bacground_file = "bac.csv" # Input the initial lattice constants {a, b, c, α, β, γ}, whose values need to be assumed at initialization. Lattice_constants = [[17.53,17.53,6.47,90,90,120],] # Execute the model WPEM.XRDfit( wavelength, var, Lattice_constants,no_bac_intensity_file, original_file, bacground_file, subset_number=3,low_bound=6,up_bound=16,bta = 0.78,iter_max = 50, asy_C = 0,InitializationEpoch=0, ) ``` > After coverage, the amorphous components (referred to as "holes") are derived. You can visualize each amorphous hole using the provided plotting functions. The results are saved in the `DecomposedComponents` folder. ```{code-cell} WPEM.Plot_Components(lowboundary = 4, upboundary = 19, wavelength = wavelength, Macromolecule = True,phase = 1) ``` ```{seealso} For demonstration purposes, the code uses `iter_max = 5` to reduce computational cost. However, for practical applications, it is recommended to set `iter_max` to at least 50 for more reliable results. ```