RAW 2.0.3 released

[jesse.b...@gmail.com]

The RAW team is pleased to announce the release of RAW version 2.0.3. While this is only a point release, we are releasing a major new feature for RAW. There are only minor modifications to the RAW GUI, but we are releasing an entirely new RAW API. This means that RAW can now be imported as a python package and you can call RAW functions in your own scripts. The API is fully documented, and the documentation plus install instructions and some examples are available on the RAW website:

https://bioxtas-raw.readthedocs.io/en/latest/api.html

A short example of the usage would be:

import bioxtasraw.RAWAPI as raw 

#Load the settings 

settings = raw.load_settings('./standards_data/SAXS.cfg') 

#Load the profile of interest 

profile_names = ['./reconstruction_data/glucose_isomerase.dat'] profiles = raw.load_profiles(profile_names) 

gi_prof = profiles[0] 

#Automatically calculate the Guinier range and fit 

(rg, i0, rg_err, i0_err, qmin, qmax, qrg_min, qrg_max, idx_min, idx_max, r_sq) = raw.auto_guinier(gi_prof, settings=settings)

The API should be considered in beta right now. It is tested, but based on further testing and user feedback the API may still change significantly. If you use the API, please let us know if you encounter any bugs, incomplete (or inaccurate) documentation or examples, or have suggestions for changes or additions.

There are also several small bug fixes for the main RAW GUI.

All changes:

• First release of the RAW API
• Added new unit tests for the API.
• Improved backwards compatibility of the RAW series .hdf5 files.
• Fixed some depreciation warnings.
• Fixed a bug where returning to the first EFA panel from the last and changing the number of significant singular values, then returning to the third panel would result in an error.
• Fixed several bugs that could cause multiprocessing calculations to lock up.
• Fixed several bugs in BIFT to make it more robust for poorly formatted data.
• Fixed a Guinier fit bug where the fit could fail if a point in the fit had an uncertainty value of 0.
• Fixed a bug where DATCLASS M.W. calculation could fail with an error.
• Fixed a bug where if the estimation of the Rg error failed the Rg results would fail to save with the profile when the Guinier window was closed.
• Fixed a bug where axes for the IFT profile plot couldn’t be changed.
• The P(r) fit is now plotted on top of the IFT data.
• Fixed a bug where workspaces with IFTs couldn’t be loaded.
• Modified the BioCAT header load function to parse a single field spread out over multiple lines in the header.