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
GitHub: 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.xrdmlfiles 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
- 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.