UCSFsaxs

GUI for SAXS analysis, with smearing correction for line-collimated beam.

November 2017 update:

• Support for PyQt5
• Removed included pyqtgraph (install via pip or conda, whichever you use).

This Python program uses PyQt4/5, Numpy, Scipy, Matplotlib and Pyqtgraph. It requires a couple routines written in Fortran to speed up the smearing matrix calculation and automatic determination of most linear region for Guinier analysis. You need to compile 'trans_smear.f90' & 'autorg_de.f90' using f2py. If you have gfortran and used pip/conda to install numpy you should have it.

f2py -c trans_smear.f90 -m trans_smear
f2py -c autorg_de.f90 -m autorg_de

And you should have 'trans_smear.so' and 'autorg_de.so' to import into Python.

Then, run the program via python:

python main_saxsgui.py

The algorithms implemented here are directly taken from:

For Molecular Weight estimation:
Rambo, Robert P., and John A. Tainer. "Accurate assessment of mass, models and resolution by small-angle scattering." Nature 496.7446 (2013): 477-481.

For Bayesian IFT:
Hansen, Steen. "Bayesian estimation of hyperparameters for indirect Fourier transformation in small-angle scattering." Journal of applied crystallography 33.6 (2000): 1415-1421.

-Daniel Elnatan (Agard Lab @ UCSF)