examples

Glassure Examples

This directory contains examples demonstrating how to use Glassure for analyzing X-ray total scattering data.

Examples

1. example_quick_start.py ⭐ Start Here!

Demonstrates the quickest way to get started with default settings:

• Use create_calculate_pdf_configs() helper function
• Minimal code - just provide data, composition, and density
• Automatic Q range detection
• Sensible defaults for all parameters

Best for: Getting started, quick analysis, or when defaults are sufficient.

2. example_raw_functions.py

Demonstrates the step-by-step process using low-level functions:

• Load data from files
• Background subtraction
• Calculate scattering form factors
• Normalize intensity
• Transform to S(Q)
• Extrapolate to Q=0
• Fourier transform to F(r) and g(r)

Best for: Learning the internals, debugging, or custom processing pipelines.

3. example_using_config.py

Demonstrates the high-level API using the configuration system:

• Define sample properties with SampleConfig
• Configure transformation parameters with TransformConfig
• Run the complete pipeline with calculate_pdf()

Best for: Production analysis, reproducible research, or when you need custom parameters.

Dataset

Both examples use the same test dataset:

• Sample: ../tests/data/SiO2.xy - SiO2 (silica) X-ray scattering pattern
• Background: ../tests/data/SiO2_bkg.xy - Background pattern

Running the Examples

From the examples directory:

cd examples

# Quick start with defaults (recommended for beginners)
uv run python example_quick_start.py

# Using raw functions (for learning/customization)
uv run python example_raw_functions.py

# Using configuration system (for production)
uv run python example_using_config.py

All examples will:

1. Load the SiO2 data
2. Process it through the complete analysis pipeline
3. Display key results
4. Save output files (S(Q), F(r), g(r))

Expected Output

All three approaches produce equivalent results:

• S(Q): Structure factor
• F(r): Reduced pair distribution function
• g(r): Pair correlation function

The first peak in g(r) for SiO2 should appear around 1.6 Å, corresponding to the Si-O bond length.

Which Approach to Use?

Decision Guide

Need a quick result? → Use example_quick_start.py
    ↓ (defaults not suitable)
Need custom settings? → Use example_using_config.py
    ↓ (need even more control)
Building custom pipeline? → Use example_raw_functions.py

Detailed Comparison

Feature	Quick Start	Configuration	Raw Functions
Lines of code	~10	~30	~60
Customization	Limited	Full	Complete
Reproducibility	Good	Excellent	Manual
Learning curve	Easiest	Moderate	Steepest
Use case	Quick analysis	Production	Research/Debug

• Quick start (create_calculate_pdf_configs): Perfect for beginners or when defaults are fine
• Configuration system (CalculationConfig): Best for reproducible research and production workflows
• Raw functions: Maximum control for researchers developing new methods