Parameters and Functions Documentation

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#

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: 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.

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