Release 1.5

Changelog

Added

• Phasing: support for 2nd order phasing (credits: Florian Schreiner)
• Save to ascii: 2D data now is saved with the 2nd axis described in the header.
• MQMAS model fitting: foldF1 option site resonating outside current spectral window can show as folded signals.
• STMAS ratio for processing (apodization, shearing)
• Tool to scale Carrier and Reference frequencies as an alternative to scale SW in MQMAS experiments.
• Option in 'Fit all' action to copy parameters incrementally after each fit. This can speed up fit in case of smoothly
  evolving dataset between each row.
• Option to shift axis when Rolling data. Correction of D1 folded site is now much easier.

Changed

• WindowsRun.bat updated: Check for PYTHON4SSNAKE variable to find the python interpreter
• Better import of Bruker data (credits: Julien Trébosc):
  • Improved reference frequency loading.
  • Added better loading of nD and hypercomplex datasets.
• Behavior is changed for some MQMAS processing depending on spin and MQ.
  Some shearing ratio and SW scaling sign may be different. Especially scaling
  SW will never be done with negative anymore. Dimension D1 should be reversed instead
  (or FID complex conjugated).
• Updated ReferenceManual

Fixed

• Better text output for history of several functions (credits: Famlam)
• More error checking when inserting workspaces (credits: Famlam)
• Bruker spectral data: better use of NC and NC_proc scaling factors (credits: Julien Trébosc)
• Bruker spectral data: fix detecting hypercomplex data
• Bruker digital filter problems for TopSpin v1.3 or earlier
• Bruker SF not properly read in 1D experiments
• Some fixes and warning suppression in Bruker parameter import
  • raw strings for re with \
  • allow non ascii char in parameter sets (utf-8 or latin-1)
• Windows build: fixed save figure output in PDF/SVG/EPS format
• Saving to Matlab: made sure naming is valid, so data can be loaded in Matlab (credits: Famlam)
• Saving to Matlab: fix for newer numpy/scipy versions
• Decreasing size of data now keeps the custom x-axis if set.
• Chemagnetics data: fixed loading function.
• Fixed some numpy code that was deprecated.
• Macro menu operations now work from fitting windows
• Pq calculation in Czjzek plot corrected.
• Hilbert transform now OK: FT-HT-iFT now result in identical FID as initial FID (was time reversed)
• fix bug #114: changing CSA definition in multi 1D fit now converts all rows to new definition

Version 1.4

Changelog

Added

• Export to CSV file option.
• Fitting: color boxes added to interface, indicating color per site
• Bruker fid load now works for up to 8 dimensions
• Custom x-axis can be restored after an operation cleared this
• Bruker type data from WSolids can now be loaded
• Fitting: improved parameter save.
• Dipolar tool: Now also calculates second moments (credits: Henrik Bradtmüller)
• Fitting: Include separate Lorentz value for satellite transitions (credits: Julien Trébosc)
• Fitting: Adds average Pq and peak Cq values to the Czjzek Distribution Plot (credits: Henrik Bradtmüller)

Removed

• Python2 support.
• Qt4 support.

Changed

• Bruker spectra load: better intensity scaling using NC_proc setting
• MQMAS fitting: Now has chemical shift distribution settings instead of Gauss
• Colour plot shading set to 'hanning'
• Diffusion fit: 2 * pi factor added
• NMR table: update quadrupolar moments to latest values.

Fixed

• Diagonal projection in 2D plot with a small SW in the indirect dim
• A bug occurring when switching between 1/2D plots for high dimensional data

Version 1.3

Changelog

Added

• Added warning that PyQt4 and python2 support will be dropped soon
• Extract part function now has step size
• Load ASCII now has x-axis unit input
• Added support for Bruker ParaVision data
• Fitting window now shows the fit error (RMSD)
• Relaxation and diffusion fitting now show the equation in the fitting window
• Baseline correction with sine/cosine functions now possible
• A multiplot for contour plots has been added
• Projections in contour plots can now be zoomed by hovering over them and scrolling.
• Leaving x and y limits empty in save figure will reset those values
• Added an error message when loading data did not work
• Added a method to load DMFIT 1D spectrum data
• 2D Bruker EPR data can now be loaded
• Plot box can be turned off in save figure

Changed

• WindowsRun.bat now also checks for pyw installer
• Double list interface (e.g. combine workspace) how has buttons.
• New icon for export to ASCII
• Closing ssNake with no open workspace no longer prompts for confirmation
• Number of x and y ticks are now minimized

Fixed

• Fixed an error on loading data in python2
• Fixed opening some utility windows
• Error on save figure in fitting window
• Deleting indices did not accept single integer
• Fixed a bug on undoing digital filter correction
• Fitting data with negative spectral widths lead to inverted spectra
• Fixed a bug in extract part
• Adding hypercomplex data sets had a bug
• Fixed a memory leak when working with large 1D data sets

Version 1.2

Changelog

Added

• New plot type: 2D Colour Plot
• Added experimental support for Bruker ParaVision imaging data
• File browser tree: added 'open file external' and 'open browser here' option
• Reference Manual: added 'Roll' and Diffusion fitting
• Reference Manual: more on fitting 'AddData' and 'ConnectPar'
• Added many docstring to the source code

Changed

• Minimum required Matplotlib version is now 1.5.0

Fixed

• Temperature Calibration Tool: crash on start
• Baseline correction in macro did not work
• Fixed cos2 apodization (was not squared)

Version 1.1

Changelog

Added

• Tooltips have been added
• A fixed startup directory for ssNake can be set from preferences
• Spectra can be aligned based on the maximum position in a given region
• Added autophasing per trace
• The traces in a contour plot can now also display the values at the diagonal
• Added the option for color ranges in array and stacked plots
• The Czjzek distribution can now be stored in a file
• Added a fitting routine for mixed CSA and quadrupole data
• Added a function to roll data
• Added volume integration from the contour plot
• Ctrl and Shift can be used as modifiers to change the step size for various buttons
• Added support of MestreC data
• Linear prediction using LPSVD

Changed

• In peak deconvolution, the resonances outside of the spectral windows are now dropped

Fixed

• Support for Numpy 1.16

Version 1.0

Changelog

Added

• First official version of ssNake

v0.7

Version 0.7