synth-xtal

synth-xtal is a lightweight Python library for simulating X-ray Crystallography profiles and structure factors from protein coordinates.

Extracted from the synth-pdb ecosystem, it provides a physically grounded, education-focused engine for reciprocal space simulation.

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🧪 Key Features

• Diffraction Simulation: Direct generation of Structure Factors ($F_{calc}$ and $\phi_{calc}$) from atomic coordinates.
• Gemmi & Reciprocalspaceship: Leverages standard crystallographic libraries for native FFT integration and MTZ writing.
• Automated Unit Cells: Transparently computes optimal bounding unit cells for standalone peptides/proteins lacking periodic symmetry constraints.

🚀 Quick Start

Installation

pip install synth-xtal

Basic Usage

from synth_xtal.simulator import simulate_diffraction

# Calculate MTZ from PDB
simulate_diffraction("input.pdb", "output.mtz", d_min=2.0)

📚 Documentation Sections

• API Reference: Detailed function and class signatures.
• Scientific Rationale: The physics and mathematics behind the engine.
• Validation Report: Comparison against experimental datasets.