EWALD Documentation

Experimental WAXS Analysis for Lattice Determination

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EWALD is a Qt6 scientific workbench for GIWAXS/WAXS analysis. It brings detector-image import, calibration-aware q-space correction, ROI and peak fitting workflows, mathematical reciprocal-space conventions, lattice and structure-candidate ranking, CIF generation, and GIWAXS simulation into one project-based desktop interface. The simulation workflow compares experimental scattering targets against solved or generated CIF structures, including residual difference maps for judging fit quality.

Quick start

1. Open Installation.
2. Launch ewald and create or open an .ewld project.
3. Open the workflow pages in sequence:
4. Data Loading
5. User Interface Overview
6. ROI Tools
7. Peak Identification
8. Peak Fitting
9. Mathematical Foundations
10. Structure Analysis

What EWALD is for

• Correct and inspect detector images in q<sub>xy</sub> and q<sub>z</sub>.
• Build ROI definitions for lineout and azimuthal workflows.
• Integrate peaks and fit q<sub>xy</sub>, q<sub>z</sub>, and azimuthal traces.
• Follow documented derivations for q-space mapping, reciprocal lattices, Bragg conditions, ROI integrations, peak fitting, and simulation residuals.
• Rank lattice candidates in Structure Analysis and compare with GIWAXS simulations.
• Generate pole figures and export simulation/analysis outputs.

Main workflow

The standard workflow is:

1. Create or open an .ewld project.
2. Import .tif/.tiff data (single files or folders).
3. Load correction assets (PONI, MASK) and confirm image correction state.
4. Work in Data Viewer and define ROIs.
5. Use Peak Identification and Peak Fit to produce peak centers and metrics.
6. Import fitted peaks into Structure Analysis and evaluate candidate structures.
7. Run or refine GIWAXS simulation as needed.
8. Export outputs for downstream reporting and reuse.

Documentation map

Getting started

If this is your first run:

• Installation and setup
• Quickstart

User Guide

• User Interface Overview
• Data Loading
• Calibration
• Detector geometry and corrections
• Mathematical Foundations
• ROI Tools
• Peak Identification
• Peak Fitting
• Structure Analysis
• Pole Figure Generator
• Film Optics
• Simulation Tool
• Troubleshooting

Tutorials

Use these for task-based workflows:

• Loading data and viewing a GIWAXS image
• Creating and editing ROIs
• Identifying peaks
• Fitting q<sub>xy</sub> and q<sub>z</sub> traces
• Exporting fitted peaks
• Using Structure Analysis
• Running a basic simulation
• Using film optics inputs
• Building the docs locally

Developer

• Repository Notes
• Add a new documentation page
• Documentation style guide
• Documentation maintenance checklist
• Project structure
• Feature planning

Scope notes

EWALD is actively developed. This documentation marks each feature as:

• Implemented where workflows are currently wired.
• Experimental where behavior may change in near-term releases.
• Planned for work not yet in the active user path.

Where a feature is not yet implemented, the docs call it out directly in its topic.

Local sample data and generated outputs are not committed to the repository. Project-specific datasets should live under the ignored example/projects/ tree without changing the Git checkout.