| # 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) ｜ 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. | |