The tutorial 3rd

Contents

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.

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

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A Diffraction Refinement Software : WPEM
Bin Cao, Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou)
URL : https://github.com/Bin-Cao/WPEM
Executed on : 2025-07-22 11:02:25  | Have a great day.
====================================================================================================

2. Parse your diffraction data (2θ, intensity) and perform background processing.

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)
../../_images/198d89c1fe0df80d28e64e7923407a7eb6146420ede030df63e4b1aedb412ff3.png ../../_images/dbd9c98931627aa94f2069845881a0af95176ac30003dd4c430e879b7ca9568b.png ../../_images/a6584bddb6d21fbca1a7ebf77fa2722fae6ff7f8bb01397a52a7cb0d23d80ce6.png ../../_images/0b58998ae7da7745fd267485168fd0ece51a94fae597333c80783818f2e0a50c.png 
================================

<Figure size 640x480 with 0 Axes>

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.

# 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, 
    )

Started at Tue Jul 22 11:02:30 2025 

Initialization
--------------------------------------------------------------------------------
Diffraction indexs have been obtained by WPEM


The input crystal system is: Hexagonal  |  The initial lattice constants : 17.53 17.53 6.47 90 90 120
—————————— Initilize the parameters by WPEM ——————————
Parameter initialization has been completed 

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WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

  2%|▉                                           | 1/50 [00:05<04:19,  5.29s/it]

WPEM 1-th iteration
[array([ 17.5303 ,  17.5303 ,   6.46268,  90.     ,  90.     , 120.     ])]
Rp:6.705 | Rwp:8.563 | Rsquare:2.703

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

  4%|█▊                                          | 2/50 [00:10<04:00,  5.00s/it]

WPEM 2-th iteration
[array([ 17.52878,  17.52878,   6.45665,  90.     ,  90.     , 120.     ])]
Rp:5.644 | Rwp:7.336 | Rsquare:1.867

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

  6%|██▋                                         | 3/50 [00:14<03:45,  4.81s/it]

WPEM 3-th iteration
[array([ 17.52798,  17.52798,   6.45154,  90.     ,  90.     , 120.     ])]
Rp:5.279 | Rwp:6.809 | Rsquare:1.619

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

  8%|███▌                                        | 4/50 [00:19<03:36,  4.72s/it]

WPEM 4-th iteration
[array([ 17.52969,  17.52969,   6.44637,  90.     ,  90.     , 120.     ])]
Rp:5.010 | Rwp:6.429 | Rsquare:1.455

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 10%|████▍                                       | 5/50 [00:23<03:30,  4.67s/it]

WPEM 5-th iteration
[array([ 17.53209,  17.53209,   6.44193,  90.     ,  90.     , 120.     ])]
Rp:4.769 | Rwp:6.121 | Rsquare:1.324

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 12%|█████▎                                      | 6/50 [00:28<03:24,  4.64s/it]

WPEM 6-th iteration
[array([ 17.53448,  17.53448,   6.43842,  90.     ,  90.     , 120.     ])]
Rp:4.553 | Rwp:5.868 | Rsquare:1.221

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 14%|██████▏                                     | 7/50 [00:32<03:17,  4.59s/it]

WPEM 7-th iteration
[array([ 17.53661,  17.53661,   6.43579,  90.     ,  90.     , 120.     ])]
Rp:4.375 | Rwp:5.656 | Rsquare:1.138

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 16%|███████                                     | 8/50 [00:37<03:11,  4.57s/it]

WPEM 8-th iteration
[array([ 17.53843,  17.53843,   6.43389,  90.     ,  90.     , 120.     ])]
Rp:4.227 | Rwp:5.475 | Rsquare:1.067

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 18%|███████▉                                    | 9/50 [00:41<03:07,  4.57s/it]

WPEM 9-th iteration
[array([ 17.53994,  17.53994,   6.43257,  90.     ,  90.     , 120.     ])]
Rp:4.103 | Rwp:5.316 | Rsquare:1.007

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 20%|████████▌                                  | 10/50 [00:46<03:01,  4.55s/it]

WPEM 10-th iteration
[array([ 17.54114,  17.54114,   6.43171,  90.     ,  90.     , 120.     ])]
Rp:3.993 | Rwp:5.173 | Rsquare:0.953

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 22%|█████████▍                                 | 11/50 [00:51<02:57,  4.55s/it]

WPEM 11-th iteration
[array([ 17.54207,  17.54207,   6.43121,  90.     ,  90.     , 120.     ])]
Rp:3.893 | Rwp:5.044 | Rsquare:0.905

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 24%|██████████▎                                | 12/50 [00:55<02:52,  4.53s/it]

WPEM 12-th iteration
[array([ 17.54274,  17.54274,   6.431  ,  90.     ,  90.     , 120.     ])]
Rp:3.800 | Rwp:4.926 | Rsquare:0.862

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 26%|███████████▏                               | 13/50 [01:00<02:47,  4.54s/it]

WPEM 13-th iteration
[array([ 17.54317,  17.54317,   6.43102,  90.     ,  90.     , 120.     ])]
Rp:3.715 | Rwp:4.817 | Rsquare:0.823

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 28%|████████████                               | 14/50 [01:04<02:42,  4.53s/it]

WPEM 14-th iteration
[array([ 17.54341,  17.54341,   6.43122,  90.     ,  90.     , 120.     ])]
Rp:3.638 | Rwp:4.716 | Rsquare:0.786

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 30%|████████████▉                              | 15/50 [01:09<02:40,  4.58s/it]

WPEM 15-th iteration
[array([ 17.54347,  17.54347,   6.43157,  90.     ,  90.     , 120.     ])]
Rp:3.567 | Rwp:4.621 | Rsquare:0.752

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 32%|█████████████▊                             | 16/50 [01:13<02:35,  4.57s/it]

WPEM 16-th iteration
[array([ 17.5434 ,  17.5434 ,   6.43203,  90.     ,  90.     , 120.     ])]
Rp:3.499 | Rwp:4.533 | Rsquare:0.721

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 34%|██████████████▌                            | 17/50 [01:18<02:33,  4.65s/it]

WPEM 17-th iteration
[array([ 17.54321,  17.54321,   6.43256,  90.     ,  90.     , 120.     ])]
Rp:3.434 | Rwp:4.451 | Rsquare:0.691

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 36%|███████████████▍                           | 18/50 [01:23<02:29,  4.66s/it]

WPEM 18-th iteration
[array([ 17.54295,  17.54295,   6.43315,  90.     ,  90.     , 120.     ])]
Rp:3.374 | Rwp:4.374 | Rsquare:0.663

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 38%|████████████████▎                          | 19/50 [01:27<02:23,  4.63s/it]

WPEM 19-th iteration
[array([ 17.54264,  17.54264,   6.43376,  90.     ,  90.     , 120.     ])]
Rp:3.318 | Rwp:4.302 | Rsquare:0.637

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 40%|█████████████████▏                         | 20/50 [01:32<02:19,  4.65s/it]

WPEM 20-th iteration
[array([ 17.5423 ,  17.5423 ,   6.43439,  90.     ,  90.     , 120.     ])]
Rp:3.265 | Rwp:4.235 | Rsquare:0.612

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 42%|██████████████████                         | 21/50 [01:37<02:13,  4.62s/it]

WPEM 21-th iteration
[array([ 17.54195,  17.54195,   6.435  ,  90.     ,  90.     , 120.     ])]
Rp:3.215 | Rwp:4.173 | Rsquare:0.589

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 44%|██████████████████▉                        | 22/50 [01:41<02:08,  4.59s/it]

WPEM 22-th iteration
[array([ 17.54161,  17.54161,   6.4356 ,  90.     ,  90.     , 120.     ])]
Rp:3.168 | Rwp:4.114 | Rsquare:0.568

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 46%|███████████████████▊                       | 23/50 [01:46<02:03,  4.59s/it]

WPEM 23-th iteration
[array([ 17.54128,  17.54128,   6.43617,  90.     ,  90.     , 120.     ])]
Rp:3.124 | Rwp:4.060 | Rsquare:0.548

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 48%|████████████████████▋                      | 24/50 [01:50<01:59,  4.58s/it]

WPEM 24-th iteration
[array([ 17.54098,  17.54098,   6.43672,  90.     ,  90.     , 120.     ])]
Rp:3.083 | Rwp:4.010 | Rsquare:0.529

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 50%|█████████████████████▌                     | 25/50 [01:55<01:54,  4.59s/it]

WPEM 25-th iteration
[array([ 17.5407 ,  17.5407 ,   6.43722,  90.     ,  90.     , 120.     ])]
Rp:3.044 | Rwp:3.963 | Rsquare:0.511

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 52%|██████████████████████▎                    | 26/50 [01:59<01:49,  4.56s/it]

WPEM 26-th iteration
[array([ 17.54045,  17.54045,   6.43769,  90.     ,  90.     , 120.     ])]
Rp:3.008 | Rwp:3.920 | Rsquare:0.495

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 54%|███████████████████████▏                   | 27/50 [02:04<01:45,  4.57s/it]

WPEM 27-th iteration
[array([ 17.54023,  17.54023,   6.43812,  90.     ,  90.     , 120.     ])]
Rp:2.974 | Rwp:3.880 | Rsquare:0.480

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 56%|████████████████████████                   | 28/50 [02:09<01:40,  4.55s/it]

WPEM 28-th iteration
[array([ 17.54003,  17.54003,   6.43852,  90.     ,  90.     , 120.     ])]
Rp:2.942 | Rwp:3.842 | Rsquare:0.466

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 58%|████████████████████████▉                  | 29/50 [02:13<01:36,  4.57s/it]

WPEM 29-th iteration
[array([ 17.53987,  17.53987,   6.43888,  90.     ,  90.     , 120.     ])]
Rp:2.912 | Rwp:3.808 | Rsquare:0.453

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 60%|█████████████████████████▊                 | 30/50 [02:18<01:31,  4.57s/it]

WPEM 30-th iteration
[array([ 17.53973,  17.53973,   6.43921,  90.     ,  90.     , 120.     ])]
Rp:2.885 | Rwp:3.775 | Rsquare:0.440

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 62%|██████████████████████████▋                | 31/50 [02:22<01:27,  4.59s/it]

WPEM 31-th iteration
[array([ 17.53961,  17.53961,   6.43951,  90.     ,  90.     , 120.     ])]
Rp:2.858 | Rwp:3.745 | Rsquare:0.429

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

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WPEM 32-th iteration
[array([ 17.53951,  17.53951,   6.43978,  90.     ,  90.     , 120.     ])]
Rp:2.834 | Rwp:3.717 | Rsquare:0.418

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 66%|████████████████████████████▍              | 33/50 [02:31<01:17,  4.57s/it]

WPEM 33-th iteration
[array([ 17.53942,  17.53942,   6.44003,  90.     ,  90.     , 120.     ])]
Rp:2.811 | Rwp:3.692 | Rsquare:0.408

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 68%|█████████████████████████████▏             | 34/50 [02:36<01:13,  4.57s/it]

WPEM 34-th iteration
[array([ 17.53936,  17.53936,   6.44025,  90.     ,  90.     , 120.     ])]
Rp:2.789 | Rwp:3.668 | Rsquare:0.399

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 70%|██████████████████████████████             | 35/50 [02:41<01:09,  4.64s/it]

WPEM 35-th iteration
[array([ 17.5393 ,  17.5393 ,   6.44045,  90.     ,  90.     , 120.     ])]
Rp:2.768 | Rwp:3.645 | Rsquare:0.390

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 72%|██████████████████████████████▉            | 36/50 [02:45<01:04,  4.61s/it]

WPEM 36-th iteration
[array([ 17.53926,  17.53926,   6.44064,  90.     ,  90.     , 120.     ])]
Rp:2.749 | Rwp:3.624 | Rsquare:0.382

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 74%|███████████████████████████████▊           | 37/50 [02:50<00:59,  4.61s/it]

WPEM 37-th iteration
[array([ 17.53922,  17.53922,   6.4408 ,  90.     ,  90.     , 120.     ])]
Rp:2.730 | Rwp:3.605 | Rsquare:0.375

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 76%|████████████████████████████████▋          | 38/50 [02:55<00:55,  4.62s/it]

WPEM 38-th iteration
[array([ 17.5392 ,  17.5392 ,   6.44095,  90.     ,  90.     , 120.     ])]
Rp:2.713 | Rwp:3.586 | Rsquare:0.368

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 78%|█████████████████████████████████▌         | 39/50 [02:59<00:50,  4.61s/it]

WPEM 39-th iteration
[array([ 17.53918,  17.53918,   6.44109,  90.     ,  90.     , 120.     ])]
Rp:2.696 | Rwp:3.569 | Rsquare:0.361

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 80%|██████████████████████████████████▍        | 40/50 [03:04<00:46,  4.64s/it]

WPEM 40-th iteration
[array([ 17.53917,  17.53917,   6.44122,  90.     ,  90.     , 120.     ])]
Rp:2.681 | Rwp:3.553 | Rsquare:0.355

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 82%|███████████████████████████████████▎       | 41/50 [03:09<00:41,  4.65s/it]

WPEM 41-th iteration
[array([ 17.53916,  17.53916,   6.44133,  90.     ,  90.     , 120.     ])]
Rp:2.666 | Rwp:3.538 | Rsquare:0.349

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 84%|████████████████████████████████████       | 42/50 [03:13<00:37,  4.65s/it]

WPEM 42-th iteration
[array([ 17.53915,  17.53915,   6.44143,  90.     ,  90.     , 120.     ])]
Rp:2.652 | Rwp:3.524 | Rsquare:0.344

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 86%|████████████████████████████████████▉      | 43/50 [03:18<00:32,  4.61s/it]

WPEM 43-th iteration
[array([ 17.53915,  17.53915,   6.44152,  90.     ,  90.     , 120.     ])]
Rp:2.638 | Rwp:3.511 | Rsquare:0.338

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 88%|█████████████████████████████████████▊     | 44/50 [03:22<00:27,  4.59s/it]

WPEM 44-th iteration
[array([ 17.53915,  17.53915,   6.44161,  90.     ,  90.     , 120.     ])]
Rp:2.626 | Rwp:3.499 | Rsquare:0.334

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 90%|██████████████████████████████████████▋    | 45/50 [03:27<00:22,  4.57s/it]

WPEM 45-th iteration
[array([ 17.53916,  17.53916,   6.44169,  90.     ,  90.     , 120.     ])]
Rp:2.613 | Rwp:3.487 | Rsquare:0.329

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 92%|███████████████████████████████████████▌   | 46/50 [03:31<00:18,  4.53s/it]

WPEM 46-th iteration
[array([ 17.53916,  17.53916,   6.44176,  90.     ,  90.     , 120.     ])]
Rp:2.602 | Rwp:3.476 | Rsquare:0.325

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 94%|████████████████████████████████████████▍  | 47/50 [03:36<00:13,  4.48s/it]

WPEM 47-th iteration
[array([ 17.53916,  17.53916,   6.44182,  90.     ,  90.     , 120.     ])]
Rp:2.590 | Rwp:3.466 | Rsquare:0.321

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 96%|█████████████████████████████████████████▎ | 48/50 [03:40<00:08,  4.47s/it]

WPEM 48-th iteration
[array([ 17.53917,  17.53917,   6.44188,  90.     ,  90.     , 120.     ])]
Rp:2.580 | Rwp:3.456 | Rsquare:0.317

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

 98%|██████████████████████████████████████████▏| 49/50 [03:44<00:04,  4.45s/it]

WPEM 49-th iteration
[array([ 17.53918,  17.53918,   6.44194,  90.     ,  90.     , 120.     ])]
Rp:2.570 | Rwp:3.447 | Rsquare:0.313

WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead

100%|███████████████████████████████████████████| 50/50 [03:49<00:00,  4.42s/it]

100%|███████████████████████████████████████████| 50/50 [03:49<00:00,  4.59s/it]

WPEM 50-th iteration
[array([ 17.53918,  17.53918,   6.44198,  90.     ,  90.     , 120.     ])]
Rp:2.561 | Rwp:3.439 | Rsquare:0.310
After update the background :   Rp = 2.375 | Rwp = 3.429 | Rsquare = 0.296
../../_images/d0140e8788bf50ee84a5949d208a9c8f5738506a8d1fac12dc089967d739a6b6.png ../../_images/e9cf87a46b39dd7eacdbf48da1e434b299dd03916c167b0b3befb74334a06440.png ../../_images/07a15745c6aff3461fc516acad9ce399c4a64731d4a272a67ccafa84695c1b77.png 
Mass fraction without structure factor estimate in % : [100.0] 
 Saved at the result documents
50-th iterations, reach the maximum number of iteration steps.
 Rp: 2.375
Rwp: 3.429 


WPEM program running time :  0 hours 3 minute  53 second  

('0 hours 3 minute  53 second  ',
 [array([ 17.53918,  17.53918,   6.44198,  90.     ,  90.     , 120.     ])])

<Figure size 640x480 with 0 Axes>

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.

WPEM.Plot_Components(lowboundary = 4, upboundary = 19, wavelength = wavelength, Macromolecule = True,phase = 1)
../../_images/2cb49ef4b8b9a858a1a81b076fe09541932a4afc096dbc111d46a8d2a674837c.png 
Relative bulk crystallinity % (calculated by integral area): 39.83147026233813 
 Saved at the WPEMFittingResults

See also

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.

Contents