XTL: Crystallographic Tools Library

XTL is a collection of library code for everyday tasks in the workflow of the macromolecular crystallographer.

Features

API

• xtl.diffraction : Interacting with diffraction images
  • Image : Main interface for diffraction images
  • ImageMask : Image masks
  • AzimuthalIntegrator1D/2D : 1D and 2D azimuthal integration
  • AzimuthalCrossCorrelatorQQ_1 : Azimuthal cross-correlation
• xtl.pdbapi : REST API for RCSB PDB
  • Client : Client for search or data queries to RCSB PDB
• xtl.files : Custom file formats
  • NpxFile : NPX file format (storing Numpy arrays w/ metadata)
• xtl.common : Shared utilities
  • Options : API around pydantic.BaseModel
  • Table : Structured tabular data

CLIs

• xtl.autoproc : Run multiple autoPROC jobs in parallel
• xtl.diffraction : Plot diffraction images, perform azimuthal integrations and cross-correlations
• xtl.math spacing : Convert between various definitions of scattering angle (2θ, d, q, etc.)

Requirements

• Python 3.10

Installation

XTL can be installed using:

pip install xtl

or directly from GitHub:

git clone https://github.com/dtriand/xtl .
pip install .

Documentation

An, admittedly incomplete, API and CLI documentation is available at dtriand.github.io/xtl.

Contribute

• Source code: github.com/dtriand/xtl
• Issue tracker: github.com/dtriand/xtl/issues

License

XTL is licensed under GNU GPLv3.