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+version https://git-lfs.github.com/spec/v1 +oid sha256:f4c785d068420e70ec2042397c3ff5b8b873c44328118d7a3929f902fefb3a10 +size 26929 diff --git a/_sources/.DS_Store b/_sources/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..fe25b7695948f4d5297f93600447742c0498fe85 Binary files /dev/null and b/_sources/.DS_Store differ diff --git a/_sources/intro.md b/_sources/intro.md new file mode 100644 index 0000000000000000000000000000000000000000..ac6f4b621f3b87e08b589667b1141f73299fece7 --- /dev/null +++ b/_sources/intro.md @@ -0,0 +1,37 @@ +# Welcome to PyXplore + +**PyXplore** is a modern, extensible toolkit designed for the high-throughput analysis and modeling of X-ray based data, including XRD (X-ray Diffraction), XPS (X-ray Photoelectron Spectroscopy), and EXAFS (Extended X-ray Absorption Fine Structure). + +This project empowers materials scientists and researchers to extract structural information, fit spectral profiles, simulate atomic arrangements, and visualize results โ€” all in a reproducible, notebook-driven environment. + +--- + +## ๐Ÿ” Key Features + +- โœ… **Peak Decomposition & Profile Fitting**: Based on WPEM (Whole Pattern fitting of powder X-ray diffraction by Expectation Maximum) +- ๐Ÿ”ฌ **X-ray Spectrum Support**: XRD, XPS, and EXAFS workflows integrated +- ๐Ÿงช **Amorphous & Crystalline Materials**: Suitable for mixed-phase materials and complex disordered states +- ๐Ÿงฌ **Atomic Structure Simulation**: Support for solid solution models and local distortion +- ๐Ÿ“Š **Interactive Visualization**: Publication-quality plots, contour maps, and data exports +- ๐Ÿ“š **Notebook-Based Tutorials**: Learn by doing with built-in step-by-step guides + +--- + +## ๐Ÿ“‚ Documentation Overview + +This documentation is organized as a Book, with the following structure: + +- `parameter.md`: Overview of configuration options and input parameters +- `ResultsFiles.md`: Output file types and their interpretations +- `Tutorials/`: A complete collection of interactive notebooks for each use case +- `references.bib`: Citation file for relevant academic work + +--- + +## ๐Ÿš€ Get Started + +To begin, navigate to the [Tutorials](Tutorials/index.md) section or explore the [parameter configuration](parameter.md) options. + +For any issues or contributions, feel free to open a GitHub issue or submit a pull request. + +Happy exploring with **PyXplore**! diff --git a/_sources/parameter.md b/_sources/parameter.md new file mode 100644 index 0000000000000000000000000000000000000000..e28dbda4186bc26f2d8a50e7c262bcddd8f23577 --- /dev/null +++ b/_sources/parameter.md @@ -0,0 +1,141 @@ + +# Parameters and Functions Documentation + +## Module: WPEM +WPEM is the main call interface for diffraction refinement and analysis software, including various functions and subroutines for XRD analysis, background fitting, amorphous fitting, and more. + +### Author +- **Bin CAO** + Email: [bincao4-c@my.cityu.edu.hk](mailto:bincao4-c@my.cityu.edu.hk) + GitHub: [https://github.com/Bin-Cao/PyWPEM](https://github.com/Bin-Cao/PyWPEM) + +--- + +## Functions Overview + +### 1. `WPEMsolver` +**From:** `EMBraggOpt.EMBraggSolver` +Solver for XRD profile refinement and analysis. + +### 2. `TwiceFilter`, `convert_file`, `read_xrdml` +**From:** `Background.BacDeduct` +- **`TwiceFilter`**: Applies filtering techniques for background adjustments. +- **`convert_file`**: Converts XRD data files to the required format. +- **`read_xrdml`**: Reads `.xrdml` files for diffraction data. + +### 3. `Amorphous_fitting` +**From:** `Amorphous.fitting.AmorphousFitting` +Fitting routine for amorphous phase diffraction data. + +### 4. `RadialDistribution` +**From:** `Amorphous.QuantitativeCalculation.AmorphousRDF` +Calculates the radial distribution function (RDF) for amorphous materials. + +### 5. `Decomposedpeaks` +**From:** `DecomposePlot.plot` +Decomposes diffraction peaks for detailed analysis. + +### 6. `XRD_profile` +**From:** `XRDSimulation.Simulation` +Simulates XRD profiles for given crystal structures. + +### 7. `profile` +**From:** `Extinction.XRDpre` +Generates XRD profiles with customizable parameters. + +### 8. `BgolearnOpt` +**From:** `StructureOpt.SiteOpt` +Performs optimization for substitutional search and refinement. + +### 9. `XPSsolver` +**From:** `WPEMXPS.XPSEM` +Solver for X-ray Photoelectron Spectroscopy (XPS) data refinement. + +### 10. `EXAFS` +**From:** `WPEMXAS.EXAFS` +Performs Extended X-ray Absorption Fine Structure (EXAFS) analysis. + +### 11. `CrystalGraph` +**From:** `GraphStructure.graph` +Generates crystal graphs for structural analysis. + +--- + +## Executable Information + +### Execution Information +- **Software Name**: WPEM (Diffraction Refinement Software) +- **Author**: Bin Cao, Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou) ๏ฝœ Department of physics, City University of Hong Kong +- **URL**: [https://github.com/Bin-Cao/WPEM](https://github.com/Bin-Cao/WPEM) +- **Execution Time**: Dynamically generated at runtime. + +--- + +## Key Functions + +### `XRDfit` +#### Parameters: +- **`wavelength`**: List of diffraction wavelengths. +- **`Var`**: Statistical variance of the background. +- **`Lattice_constants`**: Initial lattice constants for refinement. +- **`no_bac_intensity_file`**, **`original_file`**, **`bacground_file`**: Input data files. +- **`two_theta_range`**: Range of diffraction angles to analyze. +- **`density_list`**: Densities of crystals (optional). +- **`MODEL`**: Mode of analysis (`'REFINEMENT'` or `'ANALYSIS'`). + +#### Returns: +- Refined lattice constants, R-factor values, and runtime details. + +--- + +### `BackgroundFit` +#### Parameters: +- **`intensity_csv`**: Input XRD data file. +- **`LFctg`, `lowAngleRange`, `bac_num`, `bac_split`**: Background filter parameters. +- **`window_length`, `polyorder`, `mode`**: Polynomial fitting settings. + +#### Returns: +- Background distribution statistics. + +--- + +### `FileTypeCovert` +#### Parameters: +- **`file_name`**: Source file name. +- **`file_type`**: Format of the input file (`'dat'` or `'xrdml'`). + +#### Returns: +- Converted data. + +--- + +### `Amorphous_fit` +#### Parameters: +- **`mix_component`**: Number of amorphous peaks. +- **`amor_file`**: Amorphous data file. +- **`ang_range`**: Angle range for refinement. + +#### Returns: +- Amorphous fit results. + +--- + +### `CryGraph` +#### Parameters: +- **`folder_path`**: Path to save CIF files. +- **`BK_boundary_condition`**: Whether to apply Bon Kaman boundary conditions. + +#### Returns: +- Crystal structure graphs. + +--- + +### Additional Functions +- **`AmorphousRDFun`**: Computes radial distribution function for amorphous phases. +- **`Plot_Components`**: Visualizes decomposed XRD components. +- **`XRDSimulation`**: Simulates XRD patterns for given CIF files. +- **`CIFpreprocess`**: Processes CIF files for XRD analysis. +- **`SubstitutionalSearch`**: Conducts substitutional optimization searches. +- **`XPSfit`**: Fits XPS data for electron binding energy analysis. +- **`EXAFSfit`**: Performs EXAFS analysis for structural and bonding studies. + diff --git a/_sources/resultsFiles.md b/_sources/resultsFiles.md new file mode 100644 index 0000000000000000000000000000000000000000..625e3e1e59ecdb603719d6516504c10c173e793c --- /dev/null +++ b/_sources/resultsFiles.md @@ -0,0 +1,136 @@ + +# Results Files Documentation + +This page provides an overview of the output files generated by the **WPEM** software for diffraction refinement, background fitting, amorphous component analysis, solid solution modeling, and simulation tasks. + +--- + +## General Information + +All results are saved in the **working directory** (`work_dir`), which can be specified by the user during execution. If not specified, outputs default to the current directory. + +### File Naming Conventions + +* **Prefix**: Indicates the task type (e.g., `XRD`, `Background`, `Amorphous`, etc.). +* **Suffix**: Usually includes a timestamp to prevent file overwriting. + +--- + +## Output Files by Function + +### 1. **Background Fitting** + +**Folder**: `ConvertedDocuments` + +* `bac.csv`: Fitted background intensities. +* `no_bac_intensity.csv`: Diffraction signals after background removal. +* `bac_points.csv`: Selected background points. +* `intensity_fft.csv`: Diffraction signals processed by Fast Fourier Transform. +* `de_backgroundfittingcurve.png`: Plot of the original data, fitted background, and background-subtracted signals. +* `backgroundfittingcurve.png`: Visualization showing the raw data, selected background points, and the fitted background curve. + +--- + +### 2. **XRD Refinement** + +**Folder**: `WPEMFittingResults` + +* `CrystalSystem0_WPEMout_