Foundations¶
EasyDiffraction calculates diffraction patterns from crystallographic models and fits selected model parameters against measured observations. It helps you connect a proposed structure with experimental evidence and retain the choices behind the result. This guide explains the model and workflow shared by every interface.
One product, several ways to work¶
The application provides a visual workspace in a browser or on a desktop. Python supports scripts and notebooks. The command line runs analyses declared by saved projects. These interfaces use the same project model and current diffraction engine.
Choose the interface that fits your task. A complete saved project lets you continue the analysis through another interface without rebuilding its scientific inputs by hand. Setup, available controls and file-writing behaviour are described in the respective interface sections.
| How you want to work | Start here | First fit |
|---|---|---|
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Visually, in a browser or on your desktop
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Follow an example | |
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In a Python script or notebook
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Follow an example | |
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From a terminal or shell script
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Follow an example |
From a model to a result¶
A structure describes the crystalline material. An experiment describes how its pattern is measured or simulated, including instrumental effects and background. The analysis joins them: calculate a prediction, select parameters that may vary, and fit against observations when those observations are available.
The Concept page explains where this analysis sits after acquisition and reduction. The analysis workflow follows a project from its inputs to an assessed result and report.
Follow the workflow¶
The workflow overview connects these stages.
Start from a reproducible example¶
An example project includes structures, experiments and starting conditions together. Use an example that matches your intended measurement, and read its provenance and reference comparison before treating it as a template for new work.
For your own analysis, retain the source of the structure and data, experimental conditions, fitting choices and software version. These two outputs serve different purposes: a report communicates the result to others, while the complete project is what you reopen to continue the analysis.
Understand the physics¶
Physics explains diffraction, scattering, peak profiles, fitting equations and conventions behind the calculations. About covers the project, licensing, support and citation.