Changes

2.1.1

Release date: 2021-05-05

Overview

The RAW team is pleased to announce the release of RAW version 2.1.1. The major change in this version is:

  • Fixed a serious bug that would cause RAW to crash on Ubuntu.

There are also several other small bug fixes and new features.

All changes:

  • Fixed a serious bug that would cause RAW to crash on Ubuntu (and possibly other OSes).
  • Fixed a bug where closing the Guinier window before autorg finished would result in an error.
  • Fixed a bug that could cause an error if the auto_dmax function failed to return a result.
  • Fixed a bug where using simple concentration regularizers would fail.
  • Fixed a bug where caching of certain compiled functions wasn’t working, leading to them having to be compiled every time RAW was opened.
  • Tweaked when functions are compiled to try to speed up the user experience, particularly when opening the Guinier window, and either IFT window.
  • Improved the speed of BIFT on Linux and Windows.
  • Fixed an issue where RAW wouldn’t work with matplotlib>=3.4.1.
  • Fixed an issue where available fonts weren’t properly displayed in the prebuilt versions.
  • In the RAW API, BIFT now defaults to single processor (should be faster), and you can specify the number of processors to use if you use it in multiprocessor mode.

2.1.0

Release date: 2021-04-20

Overview

The RAW team is pleased to announce the release of RAW version 2.1.0. This version sees the release of two major new features:

  • Analysis reports on your data can now be saved as PDFs.
  • The release of a GUI for the REGALS technique, a new way to deconvolve overlapping LC-SAXS peaks. REGALS can be thought of as an extension and enhancement of EFA for other types of SAXS data, such as ion exchange chromatography, titration series, and time resolved SAXS. You can read more about REGALS here.

Additionally we’ve overhauled the auto_guinier function to improve accuracy and applicability to lower quality data. We’ve also added a new, more accurate method for automatically finding Dmax when using GNOM. Finally, there are the usual numerous small tweaks and bug fixes for the main RAW GUI and the API.

Special thanks to Steve Meisburger and Darren Xu for helping with the details of their REGALS algorithm and code, and testing the new REGALS GUI.

Note for MacOS users: In order to achieve full compatibility with MacOS 11, we have had to drop support in the prebuilt version for 10.9 and 10.10. The prebuilt version of RAW will now run only on 10.11 or later. Additionally, in 10.11-10.13 the main RAW windows will show some odd coloration (black bars near the top of various windows, for example), but all functionality seems to work fine. You can still build RAW from source on older versions of MacOS.

Also, we haven’t been able to test on the Apple M1 chipset. RAW should work via the built in Rosetta 2 translation in MacOS 11, but it will not run natively. If someone wants to send us a Mac with an M1 chip to test on, we’re happy to work on getting it to run natively.

All changes:

  • Fixed a bug that was causing pyFAI to recreate the azimuthal integrator each time, slowing down radial averaging.
  • Fixed a BioCAT specific bug where concentration would end up in the profile info when it wasn’t actually known for that profile.
  • Fixed a bug where series files couldn’t be loaded or saved in python 3.8.
  • Fixed a bug where if you declined to load a config when you started RAW, the ATSAS install location wouldn’t be automatically found.
  • Fixed a bug where matplotlib 3.3 would mess up the plot toolbars.
  • Fixed a bug where you would see an error message if RAW failed to find a valid sample region in the LC series plot.
  • Fixed a bug where doing EFA on a series that had the q range of the subtracted profiles truncated relative to the unsubtracted profiles would fail.
  • Added the ability to generate PDF reports of analysis.
  • Fixed a bug where the profile and ift line options dialogs couldn’t be opened with matplotlib 3.3.
  • Significant improvements to auto_guinier function for both the GUI and API, including better accuracy, better handling of low quality data, and better handling of poorly formatted data.
  • Fixed a bug where if previous EFA ranges were available they wouldn’t be properly set when the EFA window was opened.
  • The RAW DENSS results .csv file now indicates if a refinement was run.
  • Fixed a bug where RAW could fail to load a .out file.
  • Fixed a bug where aborting in the middle of a DENSS average could cause an error.
  • Fixed a bug where opening the GNOM window if the profile had a non-integer Dmax value caused an error.
  • Added the REGALS technique.
  • Added an enhanced way to automatically find Dmax when using GNOM.
  • Fixed a bug where running GNOM when RAW was run with python 3.8 could fail.
  • Added ability to read in a fourth dQ column in .dat files, preserve the dQ values through analysis and saving. Note that merging and interpolating do not preserve the dQ values at this time.
  • Added ability to read in CRYSOL 3 .int files.
  • Fixed an off by one bug that could affect SVD/EFA/REGALS
  • Fixed a bug where settings could fail to save or load on Windows if they included non-ascii characters
  • Fixed a bug where calculating the corrected Porod volume MW could return an error
  • EFA now remembers the force positive settings for concentration.
  • Fixed a bug where if an EFA range was listed high to low it would cause an error.
  • Fixed a bug where scaling q by 10x or 0.1x only worked once (i.e. you could scale to 0.1x or 10x, but not 100x, and couldn’t go back to 1x after applying a scale).
  • Fixed a bug where the linear baseline wasn’t getting a good start value.
  • GNOM window now ‘truncates for dammif/n’, which truncates to the smaller of 8/Rg or 0.3.
  • Guinier window now opens faster.
  • Updated DENSS to version 1.6.3, which includes the possibility of doing DENSS on a GPU (requires RAW to be built from source).
  • Fixed a bug where multiple DENSS windows couldn’t be used at the same time.
  • Fixed a bug where subtracted and baseline corrected profiles from the LC Series Analysis window would have the prefix of the individual profiles in the series, rather than the series itself.
  • Fixed some possible memory leaks related to dialog creation/destruction.
  • Added a number of new tests.
  • Added compatibility with new string handing in h5py version 3.
  • Full compatibility with MacOS 11, which fixes several graphics glitches in 10.15 and 11. This required dropping support in the prebuilt version for MacOS 10.10 and earlier.
  • Fixed a bug with the API where loading multiple images from a single file wasn’t working properly.
  • Added the ability to abort DAMMIF/N and related functions and DENSS runs in the API.
  • Made SECM and RAWSettings objects pickalable, so they can be passed through a multiprocessing queue.
  • Fixed an API bug where saving a series would fail if you didn’t set a filename.
  • Fixed an API bug where saving the GNOM results to a profile was saving the wrong qmax value.
  • Fixed a bug in the API where Dmin and Dmax zero conditions weren’t getting set correctly for GNOM.
  • Added a feature to the API to truncate an IFT for dammif using either 8/rg or 0.3, whichever is smaller.
  • Fixed a bug in the API that could cause GNOM to fail to run.
  • The DENSS function in the API now returns chi squared, rg, and support volume as a function of iteration so you can check convergence.
  • Fixed a bug in the API where running EFA would change the associated ranges.
  • Fixed a bug in the API that could cause BIFT to fail.
  • Fixed a bug in the API that could cause the auto_guinier function to fail.
  • Fixed a bug in the mw_vp API function.

2.0.3

Release date: 2020-08-11

Overview

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.

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.

2.0.2

Release date: 2020-07-09

Overview

The RAW team is pleased to announce the release of RAW version 2.0.2. The major change in this version is:

  • Fixed a bug where SAXSLAB images couldn’t be loaded.

There are also several other small bug fixes and new features.

All changes:

  • Can now load .dat files from WAXSiS, .dat files that are comma separated.
  • Fixed a bug where the Vc integrated intensity plot was blank if the scattering profile had saved M.W. results.
  • Improved rebinning functions, particularly the log binning function.
  • Fixed a bug where error wasn’t interpolated properly when interpolating a profile.
  • Fixed a bug where pixel size from header bindings was in the wrong units.
  • Fixed a bug where series type could get lost in certain operations.
  • Fixed a bug where centering and enantiomorph selection options were ignored in the DENSS alignment panel.
  • Fixed a bug where series buffer range finding was scaling profiles before testing for similarity.
  • Fixed a bug where SAXSLAB images failed to load with pillow version 7.
  • Fixed a bug where SAXSLAB images failed to load.
  • Fixed a bug where images wouldn’t load if there was no beamstop mask.
  • Fixed a bug that could result in calculated data not displaying on the series plot.
  • Fixed a bug where series saved as .hdf5 with EFA analysis would fail to open the EFA window when reloaded.
  • Fixed a bug where datgnom couldn’t be run on truncated profiles.
  • Fixed a bug where opening the advanced settings window from the GNOM window didn’t properly update changed settings in the GNOM window.
  • Fixed a bug where .hdf5 files couldn’t be plotted by dragging and dropping or using the ‘Plot Series’ button.
  • Fixed a bug where running a dammin refine with too long a filename would fail (previously thought to be fixed in 2.0.0).
  • Fixed a bug that could prevent DENSS from starting on Windows and Linux.
  • Fixed a bug that could prevent auto determination of number of components in EFA.

2.0.1

Release date: 2020-06-01

Overview

The RAW team is pleased to announce the release of RAW version 2.0.1. This version fixes several serious bugs in the previous version, including:

  • A bug where some of the M.W. calculations failed for profiles with a maximum q value greater than 0.5.
  • A bug where the standalone DENSS alignment window failed to run on Windows and Linux.
  • A bug where killing the prebuilt version of RAW on Linux would fail to delete temporary files, which could lead to the /tmp partition filling up.

There are also several other small bug fixes and new features.

All changes:

  • Fixed a bug where the ‘More Info’ button didn’t work for DATCLASS M.W.
  • Fixed a bug where Bayes and DATCLASS M.W. weren’t saved when saving all analysis info.
  • Fixed a bug where RAW woud fail to load in .out files if they were missing values for any of the perceptual criteria.
  • Fixed a bug where an error message was shown whenever a profile with qmax > 0.5 was opened in the M.W. window.
  • Fixed a bug where the Vp M.W. extrapolation range warning could be shown even if the qmax selected was inside the extrapolation range.
  • Added zero lines to DAMMIF, DENSS residual plots.
  • Fixed a bug where running DENSS without averaging could result in an error message.
  • Fixed a bug where running DENSS without averaging or alignment would result in an error message.
  • Fixed a bug where when there was more than one profile in the normalized Kratky plot the dashed lines to guide the eye were not removed when switching from dimensionless Rg to other plots, which would throw off the scale of the plot.
  • Fixed a bug on Windows where the standalone DENSS alignment window didn’t work.
  • Fixed bugs where the advanced options couldn’t be shown in the SUPCOMB or DENSS alignement standalone windows on Windows.
  • RAW now catches SIGINT and SIGTERM and tries to exit gracefully. This mostly fixes an issue with the prebuilt .deb installer where the temp files created when starting RAW don’t get deleted.

2.0.0

Release date: 2020-05-07

Overview

The RAW team is pleased to announce the release of RAW version 2.0.0. This version brings a number of exciting changes, including:

  • Python 3 compatibility!
  • Conversion to pyFAI for radial integration
  • A .deb prebuilt installer for Debian/Ubuntu
  • A new series save format, .hdf5, that can be easily read by other programs. This new format is also ~50-70% smaller than the previous format.
  • New information windows above the control panel to display all your analysis
  • Ability to align DENSS and DAMMIF/N outputs to PDB files
  • Works with ATSAS 3 on all platforms
  • New Series adjustment panel that lets you adjust the scale, offset, and q range for all profiles in a series easily.

There are also a number of smaller new features, and a ton of bug fixes and tweaks.

With this release, we recommend that all users running RAW from source start using Python 3 instead of Python 2.

Important notes:

  • RAW configuration files from 2.0.0 will not necessarily be back compatible with previous versions of RAW. You will get a warning if you load a .cfg file from RAW 2.0.0 in a previous version. Old configuration files can be loaded in RAW 2.0.0.
  • RAW series .hdf5 files from 2.0.0 cannot be opened by previous versions of RAW. The old series .sec files can be opened by 2.0.0.
  • This is the last release that is guaranteed to be Python 2 compatible, since Python 2 hit end of life in January 2020. While we will not intentionally break compatibility with Python 2, we don’t have the resources to test on both Python 2 and 3.

Many thanks to the beta testers who helped test this release:

  • Norm Cyr
  • Richard Gillilan
  • Rob Miller

All changes:

  • All RAW code is now compatible with both Python 2 and 3
  • Conversion to pyFAI for radial integration, including support for using detector angles, polarization correction, dark correction, flatfield correction, and dezingering.
  • A new .deb prebuilt installer for Debian/Ubuntu
  • A new series save format, .hdf5, which is easily read by any program that can load HDF5 data.
  • Modified Control panel button layouts.
  • Added a requirements.txt file for easy pip installation.
  • Added ability to align DENSS results to a PDB or MRC file either from the main DENSS window or an auxiliary window.
  • Updated DENSS to version 1.5.0.
  • Added ability to view help documents in program on MacOS and Windows.
  • Changed a number of default windows sizes and tweaked layouts to be better on all operating systems.
  • Added all new info panels for Profiles, IFTs, and Series that display all relevant analysis information about a selected item.
  • Added ability for users to permanently add new hdf5 file definitions to RAW from inside the program.
  • Added a q cutoff to the volume of correlation calculation.
  • Fixed a bug where the q cutoff for the porod volume MW calculation wasn’t being used for Series files.
  • Fixed a bug where the q cutoff for the porod volume MW calculation wasn’t getting set properly in default mode when the MW window opened.
  • Changed how imports are done on startup so that RAW can be run from the command line in two number of ways, including python <path-to>RAW.py, and as a module as python -m bioxtasraw.RAW
  • Added ability to use SUPCOMB to align dammif/n output with a PDB file, either directly from the main dammif/n window from from a separate window.
  • Fixed a bug where not all of the program output would get written to the log window for damaver, damclust.
  • Added error handling for the main thread, which will reduce amount that RAW freezes from unexpected errors.
  • Changes to prevent/reduce flickering on Windows.
  • You no longer see two overwrite prompts when saving multiple items at once.
  • Fixed a couple of options in the view menu that didn’t work.
  • Added a feature where if a user tries to load more than 100 profiles individually they are asked if they instead want to load them as a series.
  • EFA ranges can now span the whole dataset, allowing better fits for components that are still eluting at the end of the EFA range.
  • Added ability to easily apply the 8/Rg cutoff for dammif in the GNOM panel.
  • Fixed a bug where RAW was not checking for unsaved IFTs on exit.
  • Fixed a bug where IFTs would show as having unsaved changes when there were no unsaved changes.
  • Changed Manipulation and Main Plot names to Profiles.
  • Added ability for RAW to prevent the computer from going to sleep during long calculations, such as DENSS or DAMMIF/N.
  • Fixed a bug where view menu items were not getting properly selected on startup.
  • Added IFT plot axes to the view menu.
  • Added LC Series Analysis to the Tools menu.
  • Fixed a bug where an error message was displayed when quitting RAW.
  • Fixed a bug where running DENSS on a BIFT P(r) function wasn’t using the correct q & i vectors for the refinement.
  • Changed item highlight color.
  • Made masking, centering, and all options panels scrolling panels.
  • Added busy dialogs for saving files.
  • Fixed a bug where failing to save a file could crash RAW.
  • Added a zero line to the normalized Kratky plot.
  • Fixed a bug that could cause dammif/n, damaver, and damclust to stop running on Windows.
  • Fixed a bug where new versions of ATSAS (>=3.0) wouldn’t be found on Windows.
  • Fixed a bug where if filenames got too long and were truncated for dammif the refine step failed.
  • Fixed a bug where making lots of masks could result in an ‘out of window ids’ error.
  • Fixed a bug where masks didn’t stay inverted upon resizing.
  • Fixed a bug where changing the qmin or qmax while BIFT was running an initial search gave an error.
  • BIFT now saves the set q range and reopens the window with that range.
  • BIFT and GNOM windows now default to the min q of the Guinier range if no analysis has previously been done.
  • GNOM analysis now saves alpha value, restores it when window is reopened.
  • MW analysis now saves Porod cutoff choice, density, and VC mol type choice and restores when the window is reopened.
  • Fixed a bug where if you ran dammif or denss again in the same window the results summary wouldn’t display properly.
  • Fixed several bugs related to running ATSAS by properly setting the environment ATSAS and PATH variables.
  • Fixed a bug where the wrong version of ATSAS could be fond on MacOS.
  • Added ability to display P(r) functions on an I(0) normalized plot (set as default).
  • Fixed a bug where custom toolbar buttons didn’t display as toggled properly on MacOS.
  • Added ATSAS MW methods Bayes and DATCLASS (Shape&Size) to the MW panel.
  • Fixed a bug where running datgnom didn’t respect the q ranges set in the GNOM window.
  • Changes for compatibility with wxpython 4.1.0.
  • Fixed a bug where moving a profile between plots didn’t preserve all of the line/marker style settings.
  • Fixed several bugs related to displaying and moving a legend on the plots.
  • New Series adjustment panel that lets you adjust the scale, offset, and q range for all profiles in a series easily.
  • Fixed a bug where the end point for profiles used in GNOM and BIFT was one data point earlier than specified in the controls.

1.6.4

Release date: 2020-03-10

Overview

The RAW team is pleased to announce the release of RAW version 1.6.4. This version adds in a new header type for the MacCHESS SAXS beamline Eiger 4M detector. There are also a few other minor bug fixes.

All changes:

  • Fixed a bug where negative values for error would cause points to not be read from .dat files.
  • Fixed a bug where the BIFT window wouldn’t open if the profile and n min or n max for the q vector set to other than 0 and the length of the q vector.
  • Fixed a bug where looking for bind list keywords that don’t exist in the RAW settings would prevent a file from loading.
  • Fixed a bug where damaver didn’t run with symmetry even if dammif did.
  • Added a name to the dock/menu bar icon.
  • Fixed a bug with moving masks.
  • Added CHESS EIGER 4M to counter file reader options.
  • Fixed type-casting issues for max/min in polygonmasking that caused errors on some older systems.

1.6.3

Release date: 2019-11-01

Overview

The RAW team is pleased to announce the release of RAW version 1.6.3. This version fixes a critical bug where when average detected different files, regardless of user choice it would always average all files (selecting just similar files didn’t work). There are also a few other minor bug fixes.

All changes:

  • Fixed a bug where if you averaged, subtracted, or merged two items with analysis done on them, you could end up with partial analysis info in the resulting file that would cause errors opening analysis windows.
  • Fixed a critical bug where when average detected different files, regardless of user choice it would always average all files (selecting just similar files didn’t work).
  • Fixed a bug where the MW window wouldn’t open if the Guinier fit hadn’t been done.
  • Fixed a (Debian specific?) bug where wx.CallAfter used with wx.MessageBox wasn’t threadsafe and could cause RAW to crash (use wx.MessageDialog).

1.6.2

Release date: 2019-10-28

Overview

The RAW team is pleased to announce the release of RAW version 1.6.2. This version fixes several critical bugs that could prevent DENSS from running. There are no other changes.

1.6.1

Release date: 2019-10-21

Overview

The RAW team is pleased to announce the release of RAW version 1.6.1. This version contains numerous small bug fixes and improvements, particularly for the new series analysis methods released in version 1.6.0.

We anticipate this will be the last release before RAW version 2.0, which will be our first python 3 compatible release. We’re aiming to release version 2.0 sometime around the end of the year.

Note: as part of this release we did test with ATSAS 3.0 (pre-release version), and RAW seems to be compatible with it.

All changes:

  • Fixed a bug where opening the Ambimeter panel could fail if ATSAS was installed in a directory with a space in the path name.
  • Fixed a bug where if RAW didn’t load a settings file when opened it wouldn’t automatically find the ATSAS directory on startup.
  • Fixed a possible bug where using the LC Series Analysis panel on series data being loaded in online mode could fail.
  • Added intensity type selector for the series panel when sending data to the main plot.
  • Fixed a bug where automatic integral baseline start/end region determination could set the wrong control limits.
  • Fixed a bug where zero lines on various plots (like the GNOM P(r)) plot weren’t getting redrawn when necessary.
  • Fixed a bug with autoscaling in the LC Series Analysis plots when changing the data type displayed.
  • Fixed a bug where sample and buffer region comparison in the LC Series Analysis panel could return the wrong indices for dissimilar profiles.
  • Fixed a bug where profile comparison in LC Series Analysis would skip the first profile.
  • Fixed a bug where a very short series (<22 frames) could cause errors when opening the LC Series Analysis panel.
  • Improved automatic buffer search in the absence of major peaks.
  • Improved automatic buffer search to search on the right side of the main peak if it doesn’t find a good buffer region on the left side.
  • Removed a bias to the left side of the peak in the automated sample region search.
  • Removed actual baseline correction values from being saved in file history, as history could get very long (>100000 lines).
  • Added a cutoff for header length, at which point RAW will stop saving file history. This avoids saving extremely large text files.
  • Added compatibility for pyFAI 0.18 (note: on linux and python 2 pyFAI 0.18 seems to be broken, stick with 0.17).
  • Added a new way of loading HDF5 files with definitions done in external files.
  • Added ability to load HDF5 files from LiX.
  • Fixed a bug where identical selected regions in the LC Series Analysis window didn’t count as overlapping.
  • Fixed a couple of typos in messages.
  • Fixed a bug where Ambimeter and GNOM couldn’t run if the current working directory was read only.
  • Improved how ATSAS programs are called, and added use of temporary file names and directories.
  • Fixed a bug where when dragging the image plot with the masking showing you could sometimes get an unexpected error.
  • Added the name of the series to the LC Series Analysis panel.
  • Fixed a bug where baseline subtracted profiles were improperly being skipped when calculating Rg etc in the LC Series Analysis panel.
  • Fixed a bug where if a series was loaded with a baseline already calculated, changing buffer range or other parameters wouldn’t properly recalculate baseline corrected values.
  • Fixed a bug where if you set a baseline, then set it back to none, when exiting the LC Series Analysis window the baseline calculated values would be saved instead of the regular subtracted values.
  • Fixed a bug where if you loaded in a series curve with baseline correction, then turned off baseline correction, it wouldn’t have any calculated values.
  • Fixed a bug where the LC Series Analysis panel would resize itself when any of the collapsible panes were collapsed or expanded.
  • Fixed a bug in the LC Series Analysis panel where if you had a range that was one frame long, when you closed and reopened the analysis window you couldn’t adjust the range.
  • Fixed a bug in the LC Series Analysis panel where if you had a one frame long range you could get a reported correlation in the range.
  • Fixed some issues with window height where windows weren’t opening large enough for all of their contents.
  • Fixed some issues with window size where windows could open up bigger than the screen.
  • Fixed a bug where in certain circumstances opening the SVD and EFA windows could fail.
  • Added compatibility with numba >= 0.44

1.6.0

Release date: 2019-06-07

Overview

The RAW team is pleased to announce the release of RAW version 1.6.0. This version contains several major changes:

  • Completely new and improved SEC-SAXS processing, including new automated buffer and sample region selection and baseline correction. There are also significant speed improvements for SEC-SAXS processing, in addition to the new features.
  • Completely redone BIFT, which fixes several bugs (both minor and major), and adds Monte Carlo error estimation and extrapolation fit of data to I(0).
  • RAW now preserves matching metadata across processes like averaging and subtraction. Metadata is now saved with keywords compatible with the SASBDB to make uploading there easier for users. Users can now also provide arbitrary metadata during data reduction.
  • All new icons which are compatible with retina displays, including changing out the check mark for showing/hiding data on plots for an eye, which we hope will be more intuitive.
  • RAW now loads the last used config, rather than the last saved config, when it starts up.
  • Any analysis window (Guinier, MW, GNOM, etc) can now be opened more than once, allowing easy comparison or side-by-side processing of data sets.

You can see the full set of changes below.

We also want to note that we’re not anticipating any other major feature releases this year. With the upcoming end of life for python 2 at the end of 2019, we need to focus on making RAW work with python 3. Once that is done we will start doing major feature development again.

All changes:

  • Updated DENSS to have the latest features, including refining averaged structures, symmetry constraints, and the ‘Membrane’ protein mode.
  • Completely redid BIFT code from the ground up. This fixes several bugs, and now includes Monte Carlo estimation of errors.
  • Completely redid series analysis for SEC-SAXS data. Now includes automated buffer and sample region determination and baseline correction.
  • Added residual plots to GNOM, BIFT, and DAMMIF/N results.
  • Fixed several bugs related to setting error bar line styles.
  • Added ability to add arbitrary metadata to a file header when an image is processed by RAW
  • Updated the adjusted Porod volume MW method to match the newly published MoW2 approach.
  • Fixed a bug where info panel data could get improperly set
  • All appropriate fields in MW panel now editable.
  • You can now open any analysis window more than once (previously only one instance of each window was allowed).
  • Fixed a bug where in the GNOM window changing q_min or q_max didn’t update the IFT results.
  • RAW now loads the last used config (saved or loaded) by default rather than the last saved.
  • RAW now preserves all shared header values when averaging, subtracting, or merging datasets.
  • Added visual guidelines to the dimensionless Kratky plot.
  • Added option to display normalized residuals, now on by default.
  • Added Rigaku HiPix to known images (requires Fabio 0.9.0)
  • Guinier panel can now export Guinier fit data so users can make the Guinier plots in their plotting software of choice.
  • RAW’s file list no longer displays hidden files.
  • Can now read in time of each data point for BioCAT data.
  • Fixed a bug where closing the BIFT window with BIFT running would crash RAW.
  • Better formatting for numbers displayed in the status bar.
  • Fixed a bug where windows could be too large on low resolution displays.
  • Fixed a bug where series plot calculated data were not highlighted by the locater button.
  • Fixed a bug where markers were not highlighted by the locater button for any plot.
  • Fixed a bug where when selecting a line by clicking on it the plot markers were not highlighted.
  • Fixed a bug where selecting a line on the IFT plot didn’t work.
  • Can now display unsubtracted, subtracted, or baseline corrected intensity in the main series plot.
  • Fixed a bug where series data could be truncated when exporting.
  • Fixed a bug where the SVD window wasn’t doing the SVD on non-error-normalized curves.
  • Moved cormap to cython for speed, increased by at least 5x.
  • Modified layout of the repository to standardize.
  • Autorg now uses numba for just-in-time compiling. Speed increase of 2 orders of magnitude.
  • Fixed bugs that would occur when quick reduce, plot, plot series, or show images were used on folders, ‘..’, or with no files selected.
  • Added ability to plot intensity over a q range for series plots.
  • All-new icons that work with retina displays, including a new ‘eye’ for show/hide instead of a check box (hopefully more intuitive).
  • Fixed a few bugs in the DAMMIF/N GUI.

1.5.2

Release date: 2019-04-04

Overview

The RAW team is pleased to announce the release of RAW version 1.5.2. The only change is this version is a modification to how BioCAT header files are read in, to accommodate a new header file format at that beamline.

1.5.1

Release date: 2018-11-01

Overview

The RAW team is pleased to announce the release of RAW version 1.5.1. This version contains several small bug fixes. Normally we might wait to release these until more major changes had happened, but there is a workshop using RAW soon and we wanted these bugs fixed before then. Significant issues that have been eliminated:

  • An issue where the electron density output from DENSS could fail to load into pymol correctly because the default scaling was too small (still loaded into Chimera fine). Strictly speaking I think this is a workaround for a bug in pymol …
  • Several bugs with running GNOM, including using data with minimal sampling (<100 points).
  • Fixed a bug where the .app package for Mac wasn’t displaying natively on retina displays, so the text was fuzzy.

You can see the full set of changes below.

All changes:

  • Fixed a bug where automatic loading of BioCAT SEC data wouldn’t work if there was more than one underscore in the filename.

  • Fixed a bug where automatic loading of BioCAT SEC data wouldn’t work if there existed another file with the same name but different extension as one of the image files.

  • Added parsing of damsup.log file for bead models, which allows highlighting of the representative model in the dammif summary.

  • Dammif results summary now saved by default.

  • DENSS results summary now saved by default.

  • Fixed several bugs in the GNOM interface that could cause it to fail.

  • Fixed a bug that prevented some .fit files from being loaded.

  • Fixed a bug where the Rg for BIFT was being calculated incorrectly.

  • Fixed a bug where temporary files (with a .tmp prefix) would mess up SEC autoupdates.

  • Fixed an issue where you couldn’t run DENSS twice without closing the panel between each run.

  • Fixed an issue where the default scaling for DENSS was too small, and caused issues loading the electron densities into pymol.

  • Fixed a bug text in some items and list controls would display ‘fuzzy’ on high dpi monitors. This is still an issue for the plot labels.

  • Added the ability to run damaver and damclust on the same set of reconstructions.

  • Fixed a bug where the .app package for Mac wasn’t displaying natively on retina displays, so the text was fuzzy. Note that in order to fix this, even after you install the new version you may have to do the following:

    1. Enter the following commands in your terminal:

      /System/Library/Frameworks/CoreServices.framework/Frameworks/LaunchServices.framework/Support/lsregister -f /Applications/RAW.app
      /System/Library/Frameworks/CoreServices.framework/Frameworks/LaunchServices.framework/Support/lsregister -kill -seed
      /System/Library/Frameworks/CoreServices.framework/Frameworks/LaunchServices.framework/Support/lsregister -f /Applications -all local,user
      
    2. You may then have to right click on RAW.app, select ‘Get Info’ and uncheck the box ‘Open in low resolution mode’

1.5.0

Release date: 2018-08-23

Overview

The RAW team is pleased to announce the release of RAW version 1.5.0. This version focused on several significant updates that will be invisible to most users. Namely:

  • RAW is now compatible with wxpython4
  • RAW no longer uses weave, which has been essentially unsupported for years, to compile code. It now uses the numba just-in-time compiler.

This will make it much easier for us to support RAW, and should make it easier for users to install RAW from source on any platform. It also prepares us for the inevitable transition to Python 3 that has to happen in the next several years.

In addition to a range of bug fixes and small enhancements detailed below, RAW also now incorporates the new DENSS alignment code. This is all done in python, in RAW. This removes the dependency on EMAN2, and means that all parts of density reconstructions work on Windows!

Finally, RAW is now saving configuration files in JSON format. This is human readable, and makes the RAW configuration files more open and accessible for other programs to use. However, this does mean that earlier versions of RAW will not be able to open configuration files created with version 1.5.0 or later. However, configuration files created in earlier versions of RAW ARE compatible with version 1.5.0.

All changes:

  • Fixed a bug where if atsas is in the path but not installed RAW will still find the directory from the path.
  • ATSAS filepaths and filenames should be able to deal with spaces.
  • Fixed various strange threadsafe bugs on debian 8.
  • Weighted average now checks for similarity
  • Fixed a bug where the dammif results window wouldn’t work when you did only one dammif run and had damaver checked.
  • Fixed a bug where dammin in normal mode wouldn’t work on windows.
  • Fixed a bug where dammif/n wouldn’t abort on windows.
  • Added in new expected shape parameter for dammif in custom mode.
  • Fabio, hdf5plugin, and pyfai are now required dependencies, rather than optional dependencies
  • Mode all previously compiled code into using the numba just-in-time compiler. This is important because the previous code was compiled with weave, which has been unsupported for years.
  • Fixed a bug where users could give dammif/n file prefixes that were too long for damaver.
  • Fixed a bug where canceling out of the color change dialog didn’t cancel the color change.
  • Made the plot options box resizable (important for computers with large font size).
  • Fixed a bug where the sec plot right axis framestyle wouldn’t properly restore if you canceled out of the plot options dialog.
  • Significant code restructuring and cleanup.
  • EFA calculations are now in a thread, so it might not freeze the whole GUI.
  • Circle and rectangle masks are now resizable.
  • Added ability to automatically mask pixels at/above/below a given threshold.
  • Added ability to automatically mask images based on known detector panel gaps.
  • Added ability to create predefined size/location circle and rectangle masks.
  • Added ability to control detector image left-right flip and up-down flip.
  • Fixed a bug where RAW could crash under certain conditions when exporting analysis info.
  • Fixed a bug where the Guinier window would give an error under certain circumstances.
  • GNOM and BIFT windows now show scattering profiles on log-lin axes.
  • RAW is now wxpython4 compatible.
  • Added alpha as an available setting in the GNOM window.
  • Fixed several bugs in the GNOM window that caused RAW to unnecessarily calculate the P(r) function, slowing down the program.
  • Added drag and drop file loading for both the plot and control panels.
  • Settings are now saved in JSON format, which is human readable, to increase compatibility and ease of use by other programs. This means that settings saved from RAW 1.5.0 are not compatible with previous versions of RAW. Settings saved from previous version of RAW ARE compatible with RAW 1.5.0.
  • DENSS now uses custom python code for aligning and averaging density. This removes the requirement on EMAN2, which means all parts of DENNS will work on Windows.
  • The image plot now maintains the same zoom when you change images. Previously it would zoom back out to the full image whenever you showed a new image.
  • Fixed a bug where the SVD would sometimes not open correctly.
  • Fixed a bug where if there was one pixel in the q bin during integration the error would be set to 0 instead of the square root of the value
  • Fixed a bug where nans or infinities in the SVD matrix would break SVD/EFA without an appropriate error message.

1.4.0

Release date: 2018-03-20

Overview

The RAW team is pleased to announce the release of RAW version 1.4.0. This is a major feature release for us! The big new feature is that RAW can now use the DENSS method to calculate electron density from SAXS scattering! You can read more about this at http://denss.org/.

To fully use this new feature (for density averaging and enantiomer filtering) you have to install EMAN2 (http://blake.bcm.edu/emanwiki/EMAN2/Install) which, sadly, doesn’t work on Windows. Windows users can still generate densities, but they won’t be able to average them. A new tutorial on DENSS in RAW is now available in the documentation (https://bioxtas-raw.readthedocs.io/en/latest/tutorial/s2_denss.html).

The other feature many folks will be interested in is the new error calculation for Guinier fits, which is a much requested feature. This is now available whenever you open the Guinier panel, and saves and exports with the rest of the analysis information as expected.

We’ve also done the usual set of bug fixes and tweaks. You can find a full list of changes below.

All changes:

  • Added DENSS method for calculating electron density from SAXS profiles
  • Added support for EMAN2 averaging and enantiomer testing of DENSS results
  • Fixed a bug where the GNOM window could fail to exit and save the .out file to the IFT tab
  • Changed the default DAMMIF mode to slow.
  • Changed when the ‘please wait’ message appears when loading SEC-SAXS files in autoupdate mode. Now it only shows up if more than 5 files are loaded at once.
  • Fixed a bug where advanced options for GNOM and DAMMIF couldn’t be set while the respective analysis windows were open.
  • Fixed a bug where the spectral color map couldn’t be displayed, breaking the image control panel.
  • Fixed a bug where ambimeter would try to run in the DAMMIF window even if ambimeter wasn’t available.
  • Fixed a bug where if files were averaged or subtracted and had analysis history, that analysis would get transfered to the new file.
  • Fixed a bug where Guinier fit limits would be improperly displayed on the plot when the Guinier window was first opened.
  • Fixed a bug where calls to set up the DAMMIF results window could be non thread safe.
  • Added estimate of the parameter (Rg and I0) errors for a Guinier fit.
  • Reformatted the MW display to make it more compact.
  • Changed how numbers are displayed in all of the analysis windows, to better handle very large or very small values.
  • GNOM, Ambimeter, DAMMIF windows now open much faster.
  • Added support for BioCAT header files (new style).
  • Added support for autoloading of BioCAT Series curves.
  • Added GNOM P(r) parameters (Rg, I0) errors to the GNOM window, and the estimated Guinier errors.
  • Guinier parameter errors and GNOM P(r) parameter errors are now saved with profiles, and with analysis info spreadsheets.
  • Fixed bugs where spin controls could raises errors if a user entered a blank value.
  • Values from analysis windows are now saved with more precision.
  • Rearranged the manipulation item right click menu to make it more compact, put some less-used items on sub-menus.
  • Changed ‘SEC’ labels to ‘Series’ labels.
  • Fixed an off by one error in SEC autoupdate that could occur for certain file names.
  • Renamed and rearranged some menu items in the IFT item right click menu.
  • Added universal newline support when loading in scattering data.
  • Fixed a bug where averaging could fail if all the averaged files were different form the first file.
  • Fixed a bug where similarity testing could fail with an overflow error if there were too many points in the scattering profile.
  • Minor improvements to plotting speed with large numbers of files.
  • Fixed a bug where having no positive values in a curve displayed on a log-y axis would cause an error.
  • Updated the documentation to include a DENSS tutorial. Updated various other parts of the documentation, including the images, to reflect other new features.
  • Updated all of the installation documentation.
  • Removed the RAW-Windows-Source-Install-Essentials file from the downloads.

1.3.1

Release date: 2017-11-01

Overview

The RAW team is pleased to announce the release of RAW version 1.3.1. This is a very minor release. Several small bugs have been fixed, and we have updated the citations in the program to reflect the release of the new RAW paper. Most of the major work in this release went into updating the documentation, which we have already released on the new website: https://bioxtas-raw.readthedocs.io/

All changes:

  • Made RAW compatible with pyFAI 0.14 (not back compatible with 0.13)
  • Improved the multiwire loading function
  • Updated some citations and error messages in the program
  • Revamped and updated all of the documentation and tutorials. It is now in sphinx format, in the RAW SVN for better tracking.
  • Updated the RAW citation to reflect the newly released RAW paper.
  • Updated the .app build on mac.

1.3.0

Release date: 2017-08-19

Overview

The RAW team is pleased to announce the release of RAW version 1.3.0. This release is a major feature release, and we’re very excited that you get to use all of the fun new stuff we’ve added in! The major new features are:

  • Similarity testing for scattering profiles using the CorMap test. This allows statistical testing of whether or not profiles are similar. This is done automatically when averaging profiles or picking a buffer region of a SEC curve, and is also available in the right click menu for profiles, IFTs, and sec files. In the automatic check, if it detects files that may be different, you’ll see a message asking you how you want to proceed.
  • Normalized Kratky plots can now be made, and are accessible through the right click menu.
  • We’ve added a results summary panel for dammif/n reconstructions that shows the NSD, resolution (if SASRES is installed), and statistics about the individual reconstructions including chi squared, rg, dmax, excluded volume, and molecular weight. There is also a new dammif results viewer panel that lets you get a basic look at the reconstructions (this panel is still very simple).
  • Absolute scaling can now be done using the NIST glassy carbon standard SRM 3600.

In addition to all of these major changes, we’ve made the usual range of small tweaks, bug fixes, and enhancements. See the full list of changes below.

Finally, we’re happy to announce that we’re also releasing a new tutorial, that has been updated to include tutorials for all of the new features mentioned above!

All changes:

  • Fixed a bug where switching between linear and log scale in the image display could change the overall scaling of the image without changing the displayed limits in the dialog.
  • Added a new dammif/n results summary panel.
  • Added a new dammif/n results viewer panel.
  • Added a new normalized kratky plot panel
  • Changed how multiple images in a single file are deal with when loaded as a sec curve (now each is loaded as an individual point on the curve).
  • Added a new check for statistical similarity between profiles (or IFTs or SEC curves).
  • Now on average, RAW automatically checks whether the profiles are statistically similar.
  • Fixed a bug where the first image loaded from a file with multiple images in t was flipped left-to-right relative to the rest.
  • Fixed a bug where if a configuration file is loaded and doesn’t contain certain setting keys (a configuration made with a previous version where those settings don’t exist, for example), those settings are now set to default, rather than left as whatever is loaded in RAW.
  • Added ability to view all images in a single file if the file contains more than one image.
  • Added ability to use glassy carbon (NIST SRM 3600) to calibrate absolute scale.
  • Fixed a bug in subtraction that could result in the q and i vectors being rounded.
  • Fixed a bug where if the beam center was in the masked region of the image it could be assigned a non-zero value.
  • Fixed a bug where a RAW setting for a choice type with default value of None could cause an error when trying to set the field in the Advanced Options window.
  • Added a check for syncing items to make sure that an item is starred and an item is selected.
  • Added ability to reset all settings to default values from the advanced options panel.
  • Marker face, marker edge, and error bar colors are now saved when you save a workspace.
  • Error bars now show up correctly for Guinier, Kratky, and Porod axes in the Main Plots.
  • Added ability to use error weighting in fits, and ability for user to toggle that on and off in the advanced options panel. Fitting is now by default done with error weighting.
  • RAW can now load .txt files.
  • Fixed a bug where on a single core machine there would be no default selection for the number of simultaneous runs in the dammif/n window.
  • Font list now includes matplotlib fonts
  • Changed LaTeX symbols to default to regular instead of italics.
  • Fixed a bug where line size on a plot would change when opening/closing the line properties window without making any changes to the line size in the window.
  • Added ability to use fractional line sizes.
  • Fixed a typo in the readme
  • Removed a message asking if you’re sure you want to load the workspace.
  • RAW now checks whether or not you’re saving something when it quits. If it is saving something, it warns you that you might now want to quit.
  • Legend labels are now saved with a workspace.
  • Fixed a bug where the legend label for IFT items would get changed from the default when you opened the line properties window.
  • Fixed a bug where the calculated markers for a SEC item would show when loading a workspace even if the item wasn’t supposed to be visible.
  • Added sync and superimpose to the right click menu, tools menu.
  • Added the program version to integrated dat files history.
  • Added integration method and calibration parameters to the integrated dat files history.
  • Fixed a bug where a dammin refine would try to run even if damaver didn’t run.
  • Fixed a bug where superimpose could break for different q vectors.
  • Fixed a bug where the slider and custom color boxes in the color dialogs didn’t change line/marker colors.
  • Fixed a bug where in autoupdate mode the SEC plot could fail to switch between rg, mw, i0 on the right axis.
  • Fixed a bug where you couldn’t resize custom question dialogs.
  • Fixed a bug where SVD/EFA wouldn’t work with some sec data loaded in autoupdate mode.
  • Fixed a bug where when updating the SEC data in autoupdate mode, an improper q value could be used when getting the intensity at a given q.
  • Fixed a bug where if improper values were entered in the buffer range or window size and the set/update parameter button was pressed, if autoupdate mode was on it would stop.
  • Removed the error printing on startup that backup.ini file could not be found.
  • Fixed a bug where carrying out EFA to panel 3, then going back to panel 1 and changing the frame range used, then carrying out EFA again could cause an error in the rotation.
  • Fixed a bug where for unsubtracted profiles from images, EFA would use the full profile rather than the appropriately truncated profile.
  • Fixed a bug where the options panel couldn’t be opened twice in windows.
  • Added a check to prevent errors with missing lines when changing plot type in the main plots.
  • Added a check to prevent index errors when setting the q range of a sasm.
  • Fixed a bug where online mode would show an error if the directory being watched was removed.
  • Added a choice in the GNOM panel to force dmax to zero or not.
  • Added ability to use superimpose to find scale, offset, or scale and offset.
  • Fixed a bug where EFA results wouldn’t export due to getting the wrong q values from the scattering profiles.
  • Fixed a bug with new versions of numpy not integrating images correctly. (actually fixed in 1.2.3 rerelease)
  • Changed the generic error message. (actually fixed in 1.2.3 rerelease)
  • Fixed a bug where temporary files that vanish in the online directory could raise an error. (actually fixed in 1.2.3 re-release)
  • Fixed a bug that could cause intensity integration to fail in the sec plot. (actually fixed in 1.2.3 re-release)
  • Fixed a bug where calculating the scale constant of water could cause the main thread to lock up if it had an error.
  • Verified compatibility with ATSAS 2.8.2.
  • Fixed a bug where in the prebuilt windows version any plots not in the main window (for example, Guinier plots) couldn’t be saved.
  • Fixed a bug where line colors didn’t reset properly when canceling out of any of the line properties dialogs.
  • Fixed a bug where the SVD window could have no default selection for type of profile to use.
  • Fixed a bug where the advanced options window didn’t open properly centered on the parent window.
  • Minor speed improvements from code streamlining.

1.2.3

Release date: 2017-05-08

Overview

The RAW team is pleased to announce the release of RAW version 1.2.3. The release again mostly focuses on bug fixes, speed improvements, and other small improvements to the user experience. There is one bit of exciting news: we are releasing a prebuilt version for Mac! Users can now download a .dmg with a RAW.app in it. This can be installed via drag-and-drop, like other app files, and run just like any other app. We hope this will make installation much easier for mac users. If you want to try this, the download is available in the usual area, and the mac install instructions have been updated.

In addition to the new prebuilt version, we’ve also made errors more obvious, now if there is an unhandled error in the program, rather than failing silently it will pop up a dialog box to let you know. We’re hoping this is seen as an improvement!

All changes:

  • Made numerous changes to fix strange behavior in frozen version on mac
  • Created instructions for building a frozen version on mac
  • RAW icon now shows up in the dock instead of the top bar on mac
  • Fixed how RAWWorkDir is used in the program, and how it gets set. It now gets set appropriately for each type of OS
  • Switched to using an embedded version of the BioXTAS logo, for easier packaging
  • Changed the default directory for RAW if there is no previous directory. It now uses the documents directory
  • Fixed a bug in the Porod volume calculation that in some cases could extrapolate to q<0
  • Added Guinier extrapolation to the volume of correlation molecular weight calculation
  • Changed how Guinier extrapolation is done for the adjusted porod volume method
  • Updated some of the text in the More Info buttons of the MW panel
  • Fixed a bug where changing the q vector of a scattering profile would print an error in the console
  • Updated the A and B coefficients for the adjusted porod volume method to perfectly match those used in the paper
  • Updated GNOM and BIFT windows to both report reduced chi squared values
  • Fixed a bug where having an ROI mask set could prevent loading image headers in the calibration section of the advanced settings
  • Tweaked the MW, GNOM, and BIFT GUIs
  • Fixed a bug where GNOM wouldn’t run on SL6 with ATSAS 2.7.2
  • Fixed a bug where rescaling profiles wouldn’t work on a kratky plot
  • Fixed a bug where IFT data plot could display the wrong scale for Guinier and Porod plots
  • Changed how Guinier plots are displayed from I vs. q2 on a loglin scale to log(I) vs. q2 on a linlin scale, to match with labels shown on the plot
  • Fixed a bug that could cause autorg to crash
  • Changed the circle masking tool to draw more quickly/smoothly
  • Improved responsiveness of dragging masks on an image
  • Fixed a bug where the beam center wouldn’t turn off if the masking panel was closed
  • Improved responsiveness of updating positions of calibrant rings and beam center when working in the centering panel
  • Fixed some bugs that could happen when switching between calibration and masking windows without hitting the okay or cancel buttons first
  • Fixed a bug where VC integration was highly unstable in some cases, required switching from simpsons method to trapezoid method for numerical integration
  • Attempted to fix a not reproducible bug where clicking the clear all button could cause a segfault on linux
  • Fixed a bug so that the info panel is only cleared if the user actually decides to clear all items when clicking the clear all button
  • Fixed a bug where loading FoXS files with fits would not load the fit
  • Fixed a bug where PIL.Image couldn’t load files (prevented loading of SAXSLAB300 images)
  • Fixed a bug where if an image load returned no header, RAW could crash
  • Did some futureproofing in the code
  • Fixed a possible memory leak when loading certain image types
  • Attempted to fix an irreproducible bug where masking would fail because pixel positions were floats instead of ints
  • Error bars, if shown, now move properly with the line on scale and offset
  • Fixed a bug where the Guinier window didn’t respect the q limits set on the manipulation panel
  • Set the default plot type to log-lin instead of lin-lin
  • Fixed a bug where using the next/previous image buttons would cause the image to flicker if a fixed range were set for the color scale
  • Fixed a bug where scaling q didn’t mark the item as modified
  • Fixed a bug where online mode loading more than one image didn’t update the image plot
  • Changed the green for the average file name text from green to forest green, which may be easier to read
  • Fixed a bug where the centering panel being displayed without an image loaded could cause an error.
  • Fixed a bug where the ATSAS 2.8.0 GNOM wouldn’t run if an Rg for the profile had not been calculated.
  • Fixed a bug where DAMCLUST wouldn’t run.
  • Added a global error handler to pop up a dialog for unhandled errors.
  • Attempted to fix a bug where the program could run out of control ids on mac, causing a crash.
  • Fixed a bug where damclust and dammin refine could both be selected in the advanced options window.
  • Fixed a bug where dammin refine could be selected without damaver being selected in the advanced options window
  • Fixed a bug where setting a flatfield image could fail if there wasn’t an absolute scale normalization factor set
  • Fixed a bug where GNOM and BIFT autosaving could be turned on without directories selected.
  • Fixed a bug where switching from linear to log scale or vice versa with limits locked in the image display would set the slider bar maximum value incorrectly.
  • Removed tifffile.py (no longer used).
  • Fixed a bug where automated centering wouldn’t work with the newest pyFAI
  • Fixed a bug where typing an incomplete LaTeX expression in the plot label could cause an error.
  • Added some error checking to running GNOM/DATGNOM in case it fails for some reason.

1.2.2

Release date: 2017-03-10

Overview

The RAW team is pleased to announce the release of RAW version 1.2.2. This release mostly focuses on bug fixes, speed improvements, and other small improvements to the user experience. However, there are several changes/new features we think many of our users may want to know about:

  1. RAW now has the ability to do weighted averages of scattering profiles (accessible by the right click menu in the main control panel)
  2. RAW is now compatible with ATSAS version 2.8.0.
  3. You can now run DAMMIN from RAW (previously on DAMMIF was available). This includes using DAMMIN to refine the damstart.pdb file output from DAMAVER, which is now the default option.
  4. RAW can now handle files with multiple images in them, such as Eiger hdf5 files. This is an ongoing project, so some features, such as image viewing and SEC plotting do not yet handle these types of files perfectly.
  5. We have changed how the show/hide and collapse/expand buttons work. Previously they affected all items. Now if no items are selected they affect all items, otherwise they affect the selected items. We hope that once users are accustomed to this change they will find it useful.
  6. RAW has a new header type available, P12 Eiger header files.

Additionally, RAW users should be aware that we have added an additional dependency, the weave package (to replace scipy.weave, which was removed in scipy version 0.19), and that RAW is not yet compatible with matplotlib version 2.0 (released January 2017). We are working on updated install instructions to reflect these changes, and those will be available (hopefully) next week.

As always, we appreciate user feedback, as that is how we improve the program. If you have questions, need help, or want to report a bug, please contact us!

All changes:

  • Added ability to do a weighted average in RAW, using either error based weighting per q point or weighted by a counter value.
  • Many small changes to the code to streamline how plotting works, which should results in modest speed improvements, particularly when working with large numbers of plotted files.
  • If autoscaling is on for plots, plots should now autoscale in all appropriate instances (previously they didn’t autoscale when moving items between plots, rescaling the q range, and a few other instances)
  • Trimmed out many dead functions to make the code easier to maintain.
  • Changed how the visibility check box for control panel items works, which improved show/hide speed for a single item when lots of files were loaded by a factor of 2.
  • Improved speed for certain actions that resulted in marking lots of items as modified.
  • Fixed a bug in autorg where error for the rg value could fail to be calculated
  • Fixed a bug in running GNOM for ATSAS <2.8 where certain advanced settings couldn’t be used.
  • Fixed a bug where flatfielding would fail when using pyFAI to integrate images (not yet publicly available)
  • Fixed a bug where using the roi_counter would fail when using pyFAI to integrate images (not yet publicly available)
  • Fixed a bug where dezingering would fail using python for integration (instead of the compiled c++ modules)
  • Removed the SASIft.py file that was unused.
  • Fixed a bug where having nothing entered for limits in the plot options panel (such as when typing a new limit) would print an error message in the console.
  • Fixed a bug where loading a roi_counter header value with no image header would give an error.
  • Fixed a bug where legend position wasn’t maintained when all items were removed or hidden on a plot.
  • Fixed a bug where the legend wouldn’t go away if all items on the SEC plot were hidden and there had previously been a legend.
  • Updated how legend settings are handled in plot options to improve speed and maintainability.
  • Fixed a bug where plot titles and axes labels didn’t reset appropriately when using the clear all button.
  • Fixed a bug where the plot options font selector boxes didn’t work.
  • Fixed a bug where not all settings were restored to previous values when canceling out of the plot options dialog.
  • Fixed a bug where the Porod volume calculation was not getting properly interpolated to q=0.
  • Fixed a bug where hitting the next/previous image buttons in the RAW Image plot would throw an error and crash RAW if the image currently displayed wasn’t in the current working directory of the Files panel.
  • Fixed a bug where saving items wasn’t threadsafe on scientific linux 6.
  • Fixed a bug in how the error bars for log(I) were calculated in the autorg function.
  • Switched the autorg to calculate the Guinier fit without error weighting, to match how it is done in the Guinier panel.
  • Fixed a bug where the how to cite button in the dammif frame wasn’t getting properly placed in wxpython < 3.0.
  • Addeed the ability to run dammin from the DAMMIF (now DAMMIF/N) window.
  • Added the ability to use dammin to refine damstart files from dammin/f in the DAMMIF window.
  • Fixed a bug where autoMW, autoRG did not respect the limits set for the scattering profile in the manipulation controls.
  • Changed how the show/hide and collapse/expand buttons work. Previously they affected all items. Now if no items are selected they affect all items, otherwise they affect the selected items.
  • Added compatibility for gnom5 from ATSAS 2.8.
  • Counters available for normalization now show up in the combo box in the normalization list panel.
  • Made some progress fixing a windows specific bug having to do with hitting enter after clicking a button in another panel.
  • Fixed some bugs on windows where the mouse would get captured and not released by txtctrl boxes.
  • Fixed a bug where the rename option wasn’t working in the file overwrite dialog.
  • Moved the version number into the RAWGlobals.py file.
  • Improved speed of saving items from RAW, by a factor of ~160x for a large number of files on my test machine.
  • Fixed a bug in the Guinier panel where the maximum point shown in the plot and used for the fit was one less than the maximum point shown in the spin control.
  • Tweaked the autorg function to allow some intervals with qmaxRg > 1.3 (up to 1.35) to improve fitting.
  • Fixed a bug where interpolate did not work on multiple selected scattering profiles.
  • Fixed a bug where interpolate was giving the interpolated file the wrong name.
  • Fixed a bug where writing the header could cause RAW to crash due to improper json serialization.
  • Changed how normalization deals with zero values. Instead of raising an error it prints a warning.
  • Added the GNU disclaimer at the top of all .py files that didn’t have it.
  • Added a header type for P12 Eiger, Petra III
  • Updated image loading and all associated functions to handle multiple images in a single file, for example eiger files.
  • Added filtering of headers so that () and [] characters are removed, as header names with these characters could not be used for normalization.
  • Fixed a bug where image and other headers were getting filtered differently.
  • Added some new file types to the TestData folder.
  • Added error catching for json formatting of file headers upon save. If the header can’t be serialized properly, the files saves without a header (used to cause a crash).
  • Fixed a bug where ambimeter could fail if there were spaces in the filename.
  • Fixed a bug where with older versions of wxpython and matplotlib, failure to find points in the autocentering mode could cause RAW to freeze.
  • Fixed a bug where quick reduce would crash if it couldn’t find the header.
  • Replaced the dependency on scipy.weave with the weave package (which is a fork of scipy.weave), as scipy.weave is removed in scipy 0.19.

1.2.1

Release date: 2016-12-02

Overview

The RAW team is happy to announce the release of RAW version 1.2.1. This version focuses on bug fixes and small improvements to the user experience. There were a few significant changes:

  1. In addition to numerous bug fixes, the EFA technique can now be used with explicit, iterative, or hybrid methods for computing the concentration profiles of the components. Previously, only the iterative approach was available.
  2. We added a new automated centering and calibration routine using the pyFAI library, for better determination of beam center and sample-detector distance.

In addition to a new version of RAW, we have also released new installation instructions for all platforms.

As always, we appreciate user feedback, as that is how we improve the program. If you have questions, need help, or want to report a bug, please contact us!

All changes:

  • Updated online mode so RAW only plots files if there are files to plot. This prevents some flickering when files enter the directory but are not plotted for any reason (such as not being suitable images).
  • Updated online mode so that the “Processing incoming file…” status doesn’t linger forever after an image is processed, but goes away suitably quickly.
  • Fixed a bug that prevented EFA from running on scattering profiles that don’t use the full range of their q vector.
  • Fixed a bug where concentration wasn’t saved when the ‘save all analysis info’ option was used.
  • Fixed a bug where changing SEC plot axes while SEC live update is going could cause a crash
  • Fixed a bug where Normalization information got saved in the scattering profile processing parameters twice, once with a capital N, once with a lowercase n.
  • Fixed a bug where the wrong upper limit was getting set for the end of range controls in the third EFA control panel.
  • Fixed a bug where if no normalizations were set in the normalization list, the solid angle correction would not be saved in the normalization history list for the scattering profile.
  • Made a change where if EFA has a converged solution, if the ranges are changed it uses that solution as a starting point. This leads to faster convergence to the new solution.
  • Added ability to display calibration rings from any calibrant in the pyFAI library.
  • Fixed a bug where plotting certain scattering profiles on a Kratky plot would cause RAW to crash
  • Fixed a bug where having the SEC plot set to display the intensity at a particular q value would prevent structural parameters from being calculated, and in some cases could prevent new SEC items from being plotted.
  • Fixed a bug where the plot legend wasn’t updated if the plot was turned on, then off, and then items were removed from the plot.
  • Added an energy box in the centering and calibration window, so that if energy is entered, wavelength is automatically calibrated, and vice versa.
  • Fixed a bug where changing centering values with no centering values selected could crash RAW.
  • Added ability to explicit calculation of concentrations for EFA, as opposed to currently iterative method.
  • Added ability to use a hybrid method for calculation EFA, using the explicit calculation as a starting point, then refining iteratively.
  • Added ability to chose rotation method for EFA in the third EFA control panel.
  • Fixed a bug where the range plot in the third EFA panel was not refreshing properly when the number of significant values was changed.
  • Fixed a bug where the info panel was not updated when a scattering profile was selected by clicking on it on the main plot.
  • Updated build commands for making a windows installer, including adding some explicit hooks for pyFAI and pyinstaller.
  • Added the optional use of the hdf5plugin to RAW to support eiger images.
  • Fixed a bug in the image display where the dialog box could fail to open because the maximum value in the image was greater than 2^31-1 (the maximum value a wx slider can handle).
  • Added a feature for automatic centering and fitting of the beam center and sample to detector distance. Requires pyFAI to be installed.
  • Added a header reader for g1 eiger files, which have the spec header file one level up from the image files.
  • Fixed a bug where the RAW ROI could not consistently be used for normalization.

1.2.0

Release date: 2016-10-25

Overview

The RAW team is very pleased to announce the release of version 1.2.0. We’ve added two major new features, the first of which is the ability to perform SVD on a set of scattering profiles, IFTs, or a SEC-SAXS curve. We’ve also implemented the exciting new evolving factor analysis (EFA)[1] method for deconvolving overlapping data. This is primarily intended to be applied to SEC-SAXS data, but it is implemented so that it can be applied to any set of scattering profiles or IFTs. We want to note that while EFA is an exciting new technique, it is still in ongoing development. We intend continuing development on the stability and utility of the algorithm.

We will release an updated tutorial document and dataset which includes examples of doing SVD and EFA soon.

As always, we appreciate feedback from users, either positive or negative.

The RAW Team

[1] Steve P. Meisburger, Alexander B. Taylor, Crystal A. Khan, Shengnan Zhang, Paul F. Fitzpatrick, and Nozomi Ando. Journal of the American Chemical Society 2016 138 (20), 6506-6516.

All changes:

  • Added the solid angle correction to the normalization parameters in the sasm history, so that if it is used, that use is recorded.
  • Fixed a bug where SAXSLAB images could not be loaded when using version 3.0 or newer of the pillow library.
  • Added in the ability to use a RAW defined beamstop mask in addition to a SAXSLAB beamstop mask for SAXSLAB data.
  • Fixed a bug (on OSX, wxpython 3.0) where clicking the OK button in the Masking Panel was returning the plot window to the IFT panel instead of the Main Panel.
  • Added in some dialog boxes letting users know they can’t modify the SAXSLAB header mask in RAW. Previously, the Remove and Set buttons in the masking panel appeared to work for the SAXSLAB header beamstop mask, but in reality did nothing. Now they still do nothing, but pop up a dialog letting the user know that nothing has happened (and no longer appear to do anything).
  • Added a molecule type choice to the SEC calculate parameters panel, so that the user no longer has to change the default molecule type in the mol weight options panel.
  • Fixed a bug where the Clear All button was not properly clearing some fields in the SEC control panel.
  • Added SVD capability.
  • Fixed a bug which prevented some .sec curves from being loaded.
  • Added overwrite checking to the .sec saving function.
  • Fixed a bug where the SEC item filename didn’t change when the item was saved with a different name.
  • Made how SEC names are deal with consistent with how scattering profile names are dealt with.
  • Added overwrite checking to the Export data option for SEC curves.
  • The parameters on a SEC plot now default to markers, not lines.
  • Fixed a bug where in a 3 column data file with no non-data first line (empty or otherwise), the first data point would get cut off.
  • Added evolving factor analysis (EFA) capability
  • Added ‘How To Cite’ buttons for the RAW functions that incorporate other people’s work, so that they can correctly cite the methods.
  • Added in backwards compatibility for loading .sec files from previous versions of RAW, and workspaces with saved .sec files from previous versions of RAW.
  • Saving/Loading a workspace now preserves the file order in the workspace.
  • Fixed a bug where selecting log axes would crash RAW if you tried to do so before loading any data.
  • Fixed a bug where the legend label for ift and sec items got set when it didn’t need to be.

1.1.0

Release date: 2016-08-22

Overview

The RAW team is happy to announce the release of version 1.1.0. While there are several significant new features, the major milestone that pushed us into version 1.1 is the integration (after almost a year) of the RAW code that has been available on this website and the RAW code improvements made by Soren Skou for use with the SAXSLAB homesource machines. All of RAW is now unified, and we intend to have only one development trunk for the foreseeable future (though we may have temporary branches for major feature development).

We have also added in a solid angle correction for integrating images into scattering profiles. This correction accounts for the change in solid angle of a pixel as you change q. We have tested it against the solid angle correction implemented in pyFAI, and found that the results are identical. This effect will get stronger at higher q, and cause an overall increase in intensity of integrated profiles. On a Pilatus detector, the solid angle correction has a ~0.5% effect on integrated intensity at q=0.25 A^-1 and ~4% effect at q=0.75 A^-1.

Major new features include:

  • The solid angle correction mentioned above
  • Improved speed when calculating Rg, MW, and I(0) for SEC-SAXS curves (up to a factor of 7 faster in our limited testing)
  • Ability to read in multiwire (.mpa) files
  • Ability to read in headers from SAXS beamline BL19U2 at the Shanghai Synchrotron Radiation Facility
  • Merging, rebinning, and interpolating now all save history information like averaging and subtracting have
  • Scattering profile history (either: averaging, subtracting, merging, rebinning, and interpolating, or information about loading in and normalization) can now be viewed within RAW by right clicking and selecting ‘Show history’
  • RAW is now (mostly) compatible with wxpython 3.0 on Linux

Beyond these changes, there are numerous small improvements, visual tweaks, and bug fixes. You can find a full list of those below.

Simultaneous with this release we are also releasing updated installation guides for all platforms. We are happy to say that we are confidant enough in our ability to produce prebuilt windows installers that we now recommend that windows users install from the .msi files unless they know that they need to compile from source.

As always, we appreciate any feedback (positive, or, especially, negative), bug reports, and suggestions for new features!

All changes:

  • Fixed a bug that prevented BIFT from running in uncomplied mode
  • AutoRG now runs automatically when the Guinier window opens, assuming there is no previous Guinier analysis
  • Fixed a bug where BIFT failing to find a solution caused RAW to crash
  • If autosave is active, and a the folder vanishes, autosave now detects that, and is disabled, instead of crashing RAW
  • When RAW settings are loaded, all folders and files in the settings (autosave directory, online directory, flatfield file) are checked. If they cannot be found, these settings are disabled, and the user is notified.
  • Visual improvements of the BIFT window, DAMMIF window, and some options windows
  • Fixed a bug where analysis windows would show up behind the main window, where you could move them by dragging the title bar without losing focus on the analysis windows, and where you could bring them to the front without first clicking on the main window
  • Changed the layout in the SEC tab to be more descriptive, and to save space
  • Changed welcome dialog info
  • Fixed display problems of the Guinier and GNOM windows under wxpython 2.8 on Ubuntu
  • Added the ability to start online mode at startup with a predefined directory
  • Added the option of automatic saving of BIFT and GNOM results
  • Updated save functions in RAW so that files that RAW saves are not automatically loaded back into RAW
  • Added in option (on by default) to apply a solid angle correction to the integrated data to account for change in solid angle of the pixels with q
  • Fixed several small bugs with the online mode: crashing when the online mode directory ceased to exist, online mode being able to start without selecting an online directory
  • All counters and image header parameters now automatically have any spaces in the file name replaced with underscores, so that they do not crash the normalization
  • DAMCLUST is now available as an alternative to DAMAVER after running DAMMIF
  • Merging, rebinning, and interpolation now add to the file history in the same way that subtracting and averaging have
  • Added a new feature to view the file manipulation history or load history within RAW (right click on a scattering profile in the manipulation list and select ‘Show history’)
  • Added a sorting function to the .dat file saving so that file parameters should always appear in the same order in the saved file
  • Fixed a bug where a tiff file with the wrong header getting read in as a Pilatus tiff file would cause RAW to hang up
  • Added extra error catching to the file header load function
  • Sped up calculation of SEC-SAXS Rg, MW, and I0 by adding a threshold function. The threshold checks the ratio of integrated sample intensity (or whatever intensity is being used for the SEC plot) of the average buffer to the average sample files. If the intensity is not above the set threshold (1.02 by default), it does not try to calculate the parameters. This means all of the buffer curves are automatically skipped, and calculation is much faster. It depends on the threshold and the data, but I saw speed increases of up to ~7x. This can be set by the user in the new SEC-SAXS panel in the Advanced Options window.
  • Changed how normalization information is saved when a .dat file is saved. Now, normalization information is only saved when it is applied. The absolute scale factor applied is also now saved
  • Added more files to the list of files that can be loaded in online mode
  • Updated sync function so that files are only marked as modified when something is changed during the sync
  • Modified how the centering arrows work to catch faster clicks, and to (mostly) prevent two moves with one click (noticed on a mac)
  • Masks with zero area are no longer saved as masks
  • Added the ability to load some multiwire detector files (.mpa files)
  • Added the ability to read in the header for files from BL19U2 at the Shanghai Synchrotron Radiation Facility
  • If the image or beamline header contains a concentration key word, that is now set as the sample concentration in RAW when the image is loaded
  • Fixed a problem where ambimeter in the ATSAS 2.7.2 package could not be run
  • Fixed numerous small and large visual problems with running RAW on linux with wxpython 3.0. I now believe that RAW can be considered compatible with wxpython 3.0 on all platforms, but there are still occasional sizing issues on Linux that it does not handle perfectly
  • Fixed a bug where damaver and damclust would not run if the directory path contained a space

1.0.3

Release date: 2016-07-20

Overview

We’re releasing the latest version of RAW, 1.0.3 today. This includes several minor bug fixes. The timing of the release is done so that the version being demoed at the ACA meeting (http://www.amercrystalassn.org/2016-scientific-program#SAXS) will be identical to the latest release.

All changes:

  • Fixed a bug where saving a mask without an image loaded would cause an error.
  • Fixed a bug where attempting to show a SAXSLAB BS Mask without a SAXSLAB image loaded would cause an error.
  • Fixed a bug where autosaving for files (processed image files, averaged files, subtracted files) could be turned on without a valid save directory selected.
  • Added a feature so that when an autosave directory is cleared, autosave for that file type is turned off.
  • Fixed a bug where the final lines of the damaver output were not being shown in the dammif window.
  • Added some extra information to the two most common error messages we get contacted about: inability to load an image type, and inability to load a header file.
  • Fixed an error where if an image header contained non-unicode characters, when a scattering profile generated from that image header was saved it would crash RAW. Fixed the same error if the header was shown.
  • Removed some unused settings values.
  • Removed the brightness bar in the image settings pop up window, as it was currently disabled. This may be re-enabled in the future.
  • Set the image settings pop up window to have the default upper value be the max pixel value, rather than 65535.
  • Fixed a bug where starting two dammif runs in the same window (running it again after either aborting or letting the current runs finish) did not clear the old log tabs.
  • Fixed a bug where entering a wavelength longer than ~115 A resulted in an error. Now a window pops up informing you of the error and you have to re-enter the wavelength value.
  • Fixed a bug where the quick reduce dialog was not displaying, and thus quick reduce could not be used.
  • Profiles reduced using quick reduce will now have a q range corresponding to the start/end skip points in RAW, consistent with items loaded into RAW and saved from there.
  • Fixed a bug where certain .fit files and FoXS .dat files with 4 columns would not plot properly.
  • Fixed a bug where the x and y axis values of the Guinier plot were not updating when the data range was changed
  • Relabeled the residual plot in the Guinier window with the correct axis labels.
  • Updated how GNOM, BIFT, an Guinier plots are refreshed for improved speed and to remove certain display glitches.
  • Changed the header display in the image panel to be read only (since changes there were not saved).
  • Removed the automation and SANS options panels, as they had no effect. These may be reenabled in the future.
  • Changed the default bin size in RAW for q spacing from 2 to 1.
  • Removed some extraneous print statements.
  • Cleaned up RAWAnalysis.py code and some code in SASFileIO.py
  • Added ability to load .fir files.
  • Fixed a bug where most of the new image types added in RAW 1.0.2 were not being recognized by RAW.

1.0.2

Release date: 2016-06-22

Overview

We’re happy to announce that we’re releasing RAW 1.0.2. This is another version focusing on small bug fixes and speed improvements, to try to increase the stability and usability of the software. As always, please report any bugs you find to us, so we can fix them!

The one major change is the inclusion of the fabIO package (https://pypi.python.org/pypi/fabio) for opening images. This has allowed us to support a number of new image types. RAW now supports images in the following formats:

  • Pilatus TIff
  • CBF
  • SAXSLab300
  • ADSC Quantum
  • Bruker
  • Gatan Digital Micrograph
  • EDNA-XML
  • ESRF EDF
  • FReLoN
  • Nonius KappCCD
  • Fit2D spreadsheet
  • FLICAM
  • General Eelctric
  • Hamamatsu CCD
  • HDF5
  • ILL SANS D11
  • MarCCD 165
  • Mar345
  • Medoptics
  • Numpy 2D Array
  • Oxford Diffraction
  • Pixi
  • Portable aNy Map
  • Rigaku SAXS format
  • 16 bit TIF
  • 32 bit TIF

All changes:

  • Removed tifffile warnings upon opening RAW
  • Improved the SEC-SAXS online mode based on user feedback to make it easier to work with.
  • Fixed an issue where active masks could be removed from memory when saving config files.
  • Fixed an issue where no warning was being displayed when config files failed to save properly.
  • Improved the speed of selecting large numbers of manipulation, IFT, and SEC items by at least 3 orders of magnitude.
  • Updated how loading and plotting works to improve speed by a factor of ~2.5 for both loading and subtracting large numbers of items.
  • Updated the Plot Sec button to improve the speed of file loading in certain cases.
  • Fixed a bug where FLICAM images could no longer be loaded due to changes in how tiffs are loaded in pillow >=3.0
  • Removed some possible issues with loading items where files were not getting closed correctly.
  • Fixed an error where rebinning an item under certain conditions could crash RAW.
  • Added a warning if a users tries to update or send frames from a hidden SEC curve (assumes that they forgot to change their selection)
  • Fixed a big where sending the same frames twice to the main plot from a SEC curve would cause various problems with RAW.
  • IFT items are now marked as modified when they are renamed.
  • Fixed an error caused by clicking on the top item of the advanced options configuration tree
  • Fixed an error in the Image tab where selecting the pan/zoom buttons wouldn’t always properly toggle the button in the toolbar.
  • Fixed a bug where the popup menu for inverting the mask couldn’t show.
  • Fixed a bug where panning or zooming when centering would turn off the silver behenate centering rings
  • Fixed a bug in OS X where holding down the centering arrows didn’t continuously move the beam center position
  • Fixed a bug where the centering arrows wouldn’t move the beam center in smaller than integer steps (when holding them down).
  • Updated the sync function to greatly increase speed when used with lots of items.
  • Updated the superimpose function to greatly increase the speed when used with lots of items.
  • The file panel now automatically refreshes when you switch to the file tab.
  • Added the ability to use the common keyboard shortcut ctrl-A to select all items in the manipulation, IFT, and SEC lists.
  • Fixed an issue with the beam center indicator in the masking panel vanishing when it should not.
  • Fixed a bug where error bar color was not maintained when moving a line between different plots.
  • Fixed a bug where the error bar color selector for the manipulation and IFT line properties displayed the wrong color in the line properties box.
  • Added the ability to change the calculated line name in the SEC line properties box.
  • Fixed an issue where, if the legend position had been changed, it reset to the default position when the legend was updated.
  • Fixed an issue where the legend shadow went away when legend was updated.
  • Added ability to load many more image types using the fabIO library.
  • Fixed a bug where the wrong legend label would sometimes be used for SEC curves in windows.

1.0.1

Release date: 2016-05-23

Overview

We’re very happy to announce that we are releasing RAW 1.0.1. This is a minor release, concentrating on bug fixes and small changes to the user interface.

There is one very exciting piece of news, which is that this release comes with a prebuilt windows installer (.msi file)! This should make it much easier for those on windows to install the program. We’re currently working on a similar thing for OS X.

We are also happy to announce that, to the best of our testing, RAW is compatible with wxpython 3.0 on OS X and Windows (Linux is still a work in progress).

All changes:

  • Fixed a bug where online mode without an online filter would load files twice.
  • Fixed a bug which caused dammif to crash when run in a directory where the path contained a space.
  • Masking panel now defaults to the beamstop mask, not the ROI mask.
  • Fixed a bug where if OS X preview files became visible on another system, loading them would crash RAW.
  • Fixed an intermittent bug where in scientific linux 6 and wxpython 2.8, occasional calls to the File List would crash RAW.
  • Added in error catching, so attempting to load bad .cfg files (either corrupted, or non-RAW files with the same extension) doesn’t crash RAW.
  • Added in automatic verification of saved .cfg files, to check they can be loaded back into RAW.
  • Scrolling with the third mouse button in the Image plot panel, but outside of an image, no longer produces errors in the console.
  • Moving manipulation items between plots now respects visibility of the manipulation items.
  • The plot axes now automatically refresh when the scale or offset of an item is changed if the axes are set to autoscale.
  • Tool tips now work in wxpython 3.0 on OS X
  • Selecting the “remove” option in a right click context menu in the Manipulation, IFT, or SEC control tabs no longer causes a seg fault in wxpython 3.0 and OS X.
  • Removed MM and conc from Guinier panel, to unify GUi so that MW information is only in the MW panel.
  • Added ability to change online mode directory without going offline and back online.
  • Added a sort to the online mode, so that files should load in order if multiple files are detected in a given online mode load sequence.
  • Added a size check to the online mode load, so that if a file fails to load because it hadn’t finished writing/copying, it should load when it is finished.
  • Removed the Load button in the SEC control panel .SEC items are now loaded automatically once the file is selected.
  • Added an online mode for SEC-SAXS
  • Fixed a bug in how SEC-SAXS data was updated when no parameters were being calculated.
  • Added a feature so that RAW’s online mode will not load in files that RAW saves in the online directory.
  • Fixed a bug occasionally preventing the ATSAS directory from being automatically detected.
  • Changing control tabs now automatically clears/loads the info window as appropriate.
  • Fixed a bug with running datgnom from inside RAW that caused it to fail in certain circumstances.

1.0.0

Release date: 2016-05-06

Overview

Very exciting news, we’re moving the project out of beta! That doesn’t mean there aren’t still bugs, or that we’re done adding features. But it does mean that we’re happy with the current build (and that we ran out of numbers to increment in beta).

The major new features in this release:

  • Added support for running GNOM from RAW
  • Added support for running DAMMIF from RAW
  • Added support for running DAMAVER from RAW
  • Added support for running AMBIMETER from RAW
  • Major overhaul of the IFT panel, so it actually works, which involved changing how BIFT is run.

All other changes:

  • Added support for reading in FoXS .dat files that have both experimental and model intensities in them
  • Fixed a bug where after using the Clear SEC data button RAW could still think there were unsaved changes in the SEC panel
  • After removing an item from a plot, the plot axes will automatically resize (unless automatic axes size is turned off in plot options)
  • Added a README file in the RAW directory with information on installation and getting help
  • Fixed an issue with the porod volume MW calculator crashing if the scattering profile extended to q greater than 0.45 A^-1
  • Fixed a bug where MW for RNA was not properly calculated in the SEC plot
  • Added ability to save all integrated scattering profiles from a SEC curve as dats
  • Fixed an issue where header for save analysis csv files was not using the correct delimiter
  • Fixed an issue where beam center did not initially show up correctly in the centering/calibration panel
  • Fixed a bug where changing font size for the plot title and axis labels had no effect
  • Fixed an issue where the home button in the sec plot didn’t work if the calc data existed but was not shown
  • Added complied windows 8 exentions, updated compiled windows 7 extensions.
  • Various other small bug fixes.

1.0.0b

Release date: 2016-03-24

Overview

We are proud to announce that RAW version 1.0.0b has been released for download! This version includes a huge number of new features and bug fixes.

Our favorite new features are:

  • Easy processing of in-line SEC-SAXS data
  • New molecular weight panel for calculating mol. weight from the volume of correlation, adjusted porod volume, and absolute scaling.
  • AutoRG now available.
  • Uncompiled running, which allows RAW to run as long as the appropriate python packages are installed, even if the extension files cannot be compiled.
  • Files saved as .dats now automatically save all analysis information in the header, and reload it into RAW when loaded again.

We have also made significant improvements to speed and responsiveness:

  • Sped up loading and plotting for large numbers of files on a test machine by a factor of ~30
  • Sped up subtraction of large numbers of scattering profiles by a factor of ~4
  • Improved responsiveness when large numbers of scattering profiles are plotted.

Also, there are new, up-to-date install guides available for Windows, Mac, and Linux. Check them out in the files tab.

Finally, we have cleaned up both the code repository and the files area.

If you have questions, or feedback, please contact us!

All changes:

SEC-SAXS data processing:

Added capability to process SEC-SAXS data. This included adding a new SEC tab in the control panel, a new SEC plot, and a new SECM data class.

SEC-SAXS data is collected by continuous framing of the detector while sample is being pumped through a column. The output of that column is connected to the SAXS cell. The new RAW addition allows users to load all of the detector images collected during column elution into a new data type, the SECM. The overall frame intensity is plotted vs. frame number or time, and this should look very similar to the UV-chromatograph that an FPLC produces. The users can then select a range of frames from this curve, and send them to the main plot for processing as normal.

Additionally, the users can select a specified buffer range, and an average window size. The window is then slid across the curve, and the scattering profiles within the window are averaged. The averaged buffer is subtracted from the curves in the window, and radius of gyration, molecular weight, and I(0) are automatically calculated. These are then plotted on the same plot as the ‘SAXS chromatograph’ (intensity vs. frame #), allowing users to quickly get a feel for what is in each peak they measured.

Major code additions:

  • There is now a SEC Panel, SEC Item panel, and SEC Control panel class, based on the Manipulation panel and Item Panel in RAW.py.
  • There is now a new plot class in RAWPlot.py, the SECPlot, which allows for multiple axes on the same plot, and handles the various plotting options.
  • There is a SECM class in SASM.py, which is the data structure for this new thing.
  • There is a new SASCalc.py file, which contains the autorg and automw functions. The autorg is pure python, based on the ATSAS package autorg function. It could probably use some tuning of the various parameters. The automw is also purely python, and based on the Rambo & Tainer correlation volume method for determining molecular weight.
  • There is a new save/load format, extension .sec, for saving SEC objects.
  • The SEC data is saved when the workspace is saved.
  • Various bits and pieces everywhere have been adjusted to accommodate these new panels.

Online mode filtering:

  • Added an online mode section in the advanced option panel. This allows you to turn on online filtering, and give a set of strings that allow you to ignore certain files when they enter the watched folder. You can either set a list of strings in the file name to ignore, or a list of strings that must be in the file name, or some combination. You can also set the location where these strings must occur: at the start, end, or anywhere.

MW Panel:

  • Added a new analysis panel for finding MW. It has methods for MW by I(0) ratio (also in Guinier plot), MW by the Rambo & Tainer method of the volume of correlation, MW by the Porod volume (corrected by the method of Fisher), and MW by absolute intensity.
  • Users can modify default calculation values for the MW in the advanced options MW panel.

Speed improvements:

  • Changed the loadAndPlot function so that it only updates the curves on the plot every 20 curves loaded (and at the end), and only updates the legend after all the curves are loaded. On my machine, for ~400 data files (pilatus 100K tiffs) this sped up loading and plotting by ~30x (~40 s vs. 20 minutes & 15 s).
  • Changed the subtractItems function so that it only updates the curves on the plot every 20 curves loaded (and at the end), and only updates the legend after all the curves are loaded, as with the _loadAndPlot function. On my machine, this sped up subtraction by ~4x (1 min 7 s vs. 4 min 5 s for ~400 manipulation items).
  • Updated online mode to take advantage of the faster plotting, by passing all of the files to be plotted to ‘loadAndPlot’ at once, rather than one at a time (will only matter if files are coming in faster than the online mode update timer)
  • Changed the legend to be off by default (since it significantly hinders performance). Changed the update legend and the legend plot options dialog functions so that this all still works. This seemed to improve load in performance for ~400 data files by ~15% (35 s compared to 40 s).

Uncompiled running:

  • Removed all attempts to compile unused extensions.
  • Added in try/except cycles for importing and compiling compiled extensions.
  • Rewrote compiled extensions scipy.weave code (essentially c code) as pure python.
  • Set it so that if RAW is unable to compile extensions, it displays a warning message to users on startup, and then runs with the pure python versions.
  • Compilation is particularly an issue on windows, so hopefully this will make deploying to windows much easier (even though the program will run slower). Particularly for versions where a windows installer is not available.
  • This required the inclusion of a RAWGlobals file, which contains a variable that notes whether or not the compiled extensions were successfully imported.

Minor changes:

  • Switched from PIL to pillow. PIL is not longer under active development, pillow is a fork of PIL that is still supported. Also, pillow is included in the default enthought python installation, while PIL no longer is.
  • Fixed an issue where integrated scattering profiles could end up with different numbers of points. This was simply disabling the zero trim command in the integration routine.
  • Added in an option to skip points at the end of a scattering profile (identical to the skip at the beginning). This was needed after the removal of the zero trim command when you have entire range of high q masked out (such as to eliminate shadowing from the beam pipe). This setting is accessible in the advanced options calibration dialog.
  • Added in a parse function and header profile for log files from the BioCAT beamline.
  • Removed the requirement that the beam position be an integer.
  • Added in the ability to add a ‘zero line’ to the main plots (a horizontal line at y=0), in the plot options dialog.
  • Fixed the plot options dialog so that it can be opened when no items are loaded in the plot.
  • Fixed how the plot options dialog handles legend settings, so it doesn’t break if there are no curves already plotted.
  • Fixed plot options so that setting x limits and y limits when auto limits is not checked actually affects the graph. Also fixed the limits so that they properly acquire the current axis limits when plot options is opened.
  • Made it so that turning auto fitting axes back on forces the plot to autofit the axes when the plot option dialog is closed with the okay button.
  • Fixed a bug where the legend would turn on when an item was hid/shown in the manipulation panel, even if the legend was previously turned off.
  • Fixed a bug where error bars didn’t turn off when an item was hidden in the manipulation panel with error bars turned on.
  • Made it so that the borders check boxes in the plot options window actually cause the borders (and tick marks) to turn on and off in the plot.
  • Changed the Guinier plot panel so that it automatically updates the MW when the concentration is entered (instead of needing one of the up/down arrows to be hit in the spin control)
  • Fixed a bug where the MW of a SASM object wasn’t updated when the SASM object was set as a MW standard.
  • Fixed a bug in the menu creation of the file browser pane where the right click menu wouldn’t open on a mac (wxpython >=2.9.2.4)
  • Fixed a bug where the concentration of a sasm object was getting improperly set when the clearinfo function in the information panel was called.
  • Made the info panel Rg, MW, and I(0) boxes read only, since user modified values in those boxes aren’t saved
  • Made the info panel conc box update whenever it gets text, so that if you update the concentration and click on another sasm it still saves the concentration.
  • Fixed the options window not opening at the right size.
  • Switched to using json to save/load sasm parameter dictionary contents in .dat files. This allows easy saving and loading of dictionaries in human readable format. So now all parameters (header, counters, analysis, etc) are loaded. NOTE: THIS IS NOT STRICTLY BACKWARD COMPATIBLE. RAW can still load old .dat files (and primus .dat files), but it cannot load analysis information out of the old files. This doesn’t really affect anything, as for the old files the analysis information didn’t load anyways.
  • Modified how saving of averaged files history is done. Added in saving of subtracted files history. Now all of the averaging and subtracting manipulation history of a file is saved in the history entry of the parameters dictionary. This works even when you average or subtract files that are already averaged or subtracted. It is mostly human readable in the saved .dat file (though as you get more layers deep in averaging or subtracting it gets hard to tell what is what).
  • Fixed a bug where the correct qmin and qmax weren’t loading in the Guinier window when a previous Guinier analysis had been done.
  • Changed it so that when guinier or mol. weight analysis is done, if the results are different from previous analysis, the scattering profile is marked as modified to denote that the results are not saved.
  • Fixed a bug where plot axes didn’t auto resize when curves were moved from the top main plot to the bottom main plot and vice versa.
  • Fixed a bug where selecting ‘Help!’ in the help menu crashed RAW. No in-program help is yet available, but a message dialog now tells the user to look for help on the raw project homepage.
  • Set ‘okay’ button to be selected by default in the welcome window.
  • Fixed a bug where on mac, last saved settings wouldn’t load from the dialog on startup (this may have also been affecting other OSes).
  • Enabled normalization by ROI counter using an ‘ROI counter mask’ (formerly called a transparent beamstop mask).
  • Fixed a bug where minor tick marks weren’t turning off for log axes that weren’t shown (such as top and right) (I believe this was introduced by an updated version of matplotlib, I don’t remember seeing it before).
  • Fixed the logarithmic image scale display in the image panel. It works now, and is enabled.
  • Disabled nexus support to remove error on starting raw (can be easily re-enabled, it is simply commented out in a couple places in SASFileIO).
  • Updated the manipulation and IFT item saves so that it offers the choice to rename the file when saving a single file, and so that there are more explicit instructions when saving multiple files.
  • Fixed a bug in the rebin function, where it wasn’t setting the qrange according to the original sasm.
  • Fixed a bug where comparison of q vectors to test for subtraction was done by length rather than elementwise by q.
  • When scattering profiles with different q vectors are subtracted, choosing to force the subtraction now actually carries out the subtraction (with appropriate matching/rebinning of the q vectors).
  • Fixed a bug so that the average function now tests the q vectors point wise, rather than by length, to make sure they actually match.
  • Added a feature to export all analysis information from sasm objects as an alternative to selecting which analysis features you want to save.
  • Update the old save analysis feature to be called ‘save item info’ in the menu, since it can save things that aren’t analysis. Updated the layout of that window a little bit, and added ability to save the new MW analysis info into the item.
  • Added scattering profile manipulation into the tools menu: average, subtract, merge, rebin, interpolate, normalize by concentration, change q scale, set as MW standard.
  • Upon quitting, RAW now checks whether there are unsaved changes to manipulation or SEC items, and asks for confirmation of quitting if there are.
  • Added show image, show data, show header options to the view menu.
  • File list maintains sort order upon refresh.
  • Doing a Guinier fit on a scattering profile that is all zeros no long crashes RAW.
  • Subtraction can handle mismatched q vectors.
  • Autosave for averaged and subtracted files now available.
  • Features supporting SAXSLab300 image format now available.