laue-analysis

Python package and C binaries for Laue diffraction data analysis at beamline 34IDE, including indexing and wire scan reconstruction.

Package Structure

src/laueanalysis/
├── indexing/
│   ├── index.py             # Functional indexing API
│   ├── parsers.py           # Output file parsers
│   ├── xml_utils.py         # XML generation utilities
│   ├── xmlWriter.py         # XML batch writer
│   ├── mpi_runner.py        # MPI distributed execution
│   ├── lau_dataclasses/     # Data models (step, detector, pattern, etc.)
│   ├── bin/                 # Compiled C executables (euler, peaksearch, pix2qs)
│   └── src/                 # C source trees
├── reconstruct/
│   ├── reconstruct.py       # Reconstruction API (CPU + GPU)
│   ├── bin/                 # Compiled C executable (reconstructN_cpu)
│   └── source/              # C source code
└── __init__.py

Installation

Prerequisites:

• Python >= 3.12
• System: make, gcc, h5cc, GNU Scientific Library (GSL), HDF5 dev libraries
• Linux only (conda packaging)

git clone https://github.com/AdvancedPhotonSource/laue-analysis.git
cd laue-analysis
python3 -m pip install .

The build step compiles C binaries into indexing/bin/ and reconstruct/bin/.

Usage

Indexing

from laueanalysis.indexing import index

result = index(
    input_image='path/to/image.h5',
    output_dir='path/to/output',
    geo_file='path/to/geometry.xml',
    crystal_file='path/to/crystal.xml',
)

print(result.n_peaks_found, result.n_indexed)

The index() function runs the full pipeline (peak search, pixel-to-q conversion, indexing) and returns an IndexingResult with output files, statistics, and parsed data. See index.py for all available parameters.

Wire Scan Reconstruction

from laueanalysis.reconstruct import reconstruct

result = reconstruct(...)

See test files for detailed usage examples.

Output Layout

Indexing outputs are written under output_dir:

xml/                        # Per-image indexed XML files
peaks/peaks_<name>.txt      # Peak search results
p2q/p2q_<name>.txt          # Pixel-to-Q space results
index/index_<name>.txt      # Indexing results
error/                      # Error logs

Testing

python -m pytest tests/ -v