RAW 2.2.0 released

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

I'm is pleased to announce the release of RAW version 2.2.0. 

Installation links are available here:

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

Significant changes include:

• Integration of CRYSOL into the GUI and API. You can now generate theoretical profiles by simply plotting a .pdb or .cif file, or you can open the CRYSOL analysis window and adjust the settings and fit the model to experimental data (https://bioxtas-raw.readthedocs.io/en/latest/tutorial/s2_crysol.html)
• A new profile comparison window that provides residual and ratio plots, as well as a heatmap of the probability profiles are the same based on the selected similarity test (https://bioxtas-raw.readthedocs.io/en/latest/tutorial/s1_similarity.html).
• Faster calculation of SVD and forward and backward EFA plots
• Improved PDF report with text wrapping in columns so that tables can't extend off the edge of the page and vector graphics plots.

The new release also includes numerous small bug fixes and improvements. Note that this version of RAW introduces a new dependency on svglib.

In order to improve the prebuilt MacOS and Linux installers the oldest version of OSes they will work in is now MacOS 11 (Intel) or 12 (Apple Silicon) and Ubuntu 18.04 LTS (note that RAW can still be run from source on older versions).

All changes:

• Fixed a bug where ATSAS fit files might load in missing the first or last datapoint.
• Improved robustness of loading text files.
• Improved speed of averaging, subtraction, merging, and interpolation up to 10x.
• SVD, EFA, and REGALS can now used binned profiles for calculating the SVD, resulting in a significant speed up.
• EFA now has a toggle for using previous result, which is off by default (changes default behavior).
• Buffer region in the LC Series Analysis panel is now selected/validated with an intensity test on the median frame rather than the max frame.
• Fixed a bug where Custom mode didn't work for DENSS.
• Fixed a bug where min/max q for adjusted porod volume could end up outside of the interpolation range when using automated q selection.
• The RAW main window now remembers position and size when you reopen it.
• Fixed a bug where the q range in the BIFT and GNOM windows wasn't restricted by the q range set for the profile.
• Removed spurious angstrom labels from the Rg label in the BIFT and GNOM window.
• Fixed some issues that could arise when opening the GNOM window if a IFT wasn't successfully calculated.
• Fixed a bug where BIFT wasn't using the q range previously used if the window was reopened.
• Added ability to use non-integer Dmax values in the GNOM window.
• Added ability to set profile units as 1/A or 1/nm for unit-aware calculations in RAW.
• Made GNOM and MW panels unit-aware for automatically determining some values.
• Fixed issues relating to using wxpython 4.2.0
• Fixed issues relating to using matplotlib 3.7
• Fixed a bug where the REGALS P(r) function wouldn't have the correct color.
• Updated error messages to have system and version information.
• Added zero lines to some REGALS and EFA plots.
• Changed how plot margins are set to fix visual glitches.
• Fixed an issue where tables in the report could extend off the edge of the document.
• Added ability to add DENSS data to the report from the API.
• Fixed a bug where DENSS data wasn't properly parsed for the report.
• Fixed a bug where DAMMIF data wasn't properly parsed for the report.
• Fixed a bug where extra EFA or REGALS information could be saved in the report if you saved more than one dataset where the technique was used.
• Figures in the report are now vector (svg), so they should be higher quality.
• Added a dependency on svglib.
• Added a new comparison window that has residuals, ratios and a heat map as well as the old similarity test list.
• Fixed an issue where FoXS fit files could take a long time to load.
• Added a GUI for CRYSOL.
• PDB and CIF files can now be loaded into RAW and the theoretical profile from CRYSOL is calculated when that happens.
• Made subtraction of profiles with mismatched q vectors more robust.
• Added ability to average profiles with mismatched q vectors.
• Added ability to export data from the main IFT plot.
• Fixed a bug where loading series data that doesn't have time data when the series x axis is in time would cause an error.
• Fixed a bug where showing an image that was a different size than the beamstop mask array would cause an error.
• DENSS resolution now rounds instead of displaying to arbitrary precision.
• Added ability to rebin profiles in the dimensionless Kratky plot directly from the panel.
• Fixed a bug where GNOM could raise an error if it failed due to having a fixed number of points in the P(r) function.
• Added a tutorial on customizing and saving plots, exporting plot data, and opening data saved from RAW externally.
• Updated DENSS to the latest version.
• Added the ability to add DAMMIF and DENSS results from the saved results.csv files to the pdf reports from the GUI.
• Fixed a bug where setting certain TeX values for plot labels could cause an error.
• Fixed a bug where loading in a series when the intensity display was set to q value or q range and profiles in the series didn't contain either the q value or start/end of the q range could crash RAW.
• Fixed a bug where denss and dammif results plots could end up the wrong size.
• The Linux .deb installer now provides a version of RAW that works properly on Ubuntu 22.04 LTS (previously no GUI widgets had borders and ATSAS didn't work).
• MacOS .app is now codesigned and notarized, so it should work on any system without requiring a workaround.
• Fixed a bug that would prevent installation of the API.