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CHANGES.txt
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CHANGES.txt
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Version 0.0.7
-------------
- autosave option added to analysis methods in order to save the eNMRraw-table in the original expno folder
Version 0.0.6
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- more bugfixes when using other pulse programs with Pavel
Version 0.0.5
-------------
- minor bugfixes
Version 0.0.4
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-bugfix: lin_results_display() now shows the regression correctly again.
Version 0.0.3
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- Option added in tools.Load_eNMRpy_data to not import spectral data and therefore improve performance
- linreg()-method added as a lmfit-based linear regression preventing deprecation of huber regressor. However, linreg() does not work with a threshold.
- going back lin_res_dic dictionary in order to avoid cluttering of the instance variables --> linreg and mobility methods changed.
- output_results got a more precise name: output_properties_csv
- mobility()-method now returns a tuple of values (mobility, error), instead of a tuple of numpy arrays (np.array(mobility), np.array(error))
- MOSY-class was fixed to be compatible with newer pandas versions
- Error fixed when fixing a parameter after fitting the first row. Works now as intended
- option figsize added to the plotting functionality of SpecModel.fit()
- parse_complex option added --> see docstring
- sphinx-frame for documentation added
- changed auto-imports in __init__ when importing eNMRpy
- FileNotFoundError added for missing vdlist
- A more specific error message was included when trying to import 1-dimensional instead of 2-dimensional NMR data.
- This may occur when a measurement did not finish successfully or was aborted.
Version 0.0.2
-------------
- method .save_eNMRpy() added to save already processed measurements for later imports --> see Load_eNMRpy_data
- class Load_eNMRpy_data(_eNMR_Methods): added in tools to import .eNMRpy files
- nifty class returning an object which can be used as other Measurement-objects
- tools module moved from Measurement to main module
- base.Measurement.udic and ._uc removed. They were not in use
- code cleanup removing unnecessary wrapper functions which clutter the code
- eNMRpy.eNMR_Methods.plot_spec_comparison_to_0() removed since its a trivial plotting function
- eNMRpy.eNMR_Methods.analyzePhasecorretion()-wrapper removed!
- this should be done individually and is seldomly practical
- autophase() changed to autophase_phase_analysis()
- eNMRpy.Phasefitting.peakpicker() added, which returns a eNMR.Phasefitting.make_model()-compatible array with picked peaks
- eNMRpy.Phasefitting.SpecModel.set_mathematical_constraints()
- reset function was extended to the vary option solving a previously unintended behavior
- reset without array (expr=None) fixed
- a number of docstrings and comments were added
- eNMRpy.Phasefitting.plot_correlations() changed to eNMRpy.Phasefitting.plot_correlations_heatmap()
- eNMRpy.Phasefitting.SpecModel.plot_init_spec() the single_peaks default was set to False
- eNMRpy.Phasefitting.SpecModel.get_phasedata() changed to .get_result_values(), as it is a more accurate description of the method
Version 0.0.1
-------------
- The subpkg Measurement was added to the build to make it functional
Version 0.0.0
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- SpecModel.set_mathematical_constraints() now resets all mathematical constraints before new assignment, which can be deactivated by setting reset=False