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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog.

2.1.0

Added

  • Added the draw_in_bounds option to the curve plotting so that curves never are plotted outside the data range. Addresses [this issue](#59).

2.0.1

Fixed

  • Don't throw an uninterpretable error if CurveFits.fitParams called with no curves, instead just return empty data frame.

2.0.0

Added

  • The curve fitting parameters (top, bottom, slope) can now be constrained to a range in addition to being completely free or fixed. This can help with fitting some curves more sensibly (see [this issue](#53)). Specifically: - fixtop and fixbottom parameters to HillCurve can be 2-tuples of bounds - added fixslope parameter to HillCurve and CurveFits - New constrain_params_range notebook tests and documents this functionality.
  • Add no_curve_fit_first argument to HillCurve to aid debugging/development.
  • Improvements to metrics for assessing curve fit (see [here](#55 (comment))): - The coefficient of determination (r2) now is one if all points are fit by a straight line, rather than engative infinity. - A root-mean-square-deviation (square root of mean residual) is now calculated as the rmsd attribute of HillCurve objects and reported in fit parameter summaries from CurveFits.

1.1.2

Fixed

  • CurveFits.plotReplicates no longer fails if too many replicates, but instead recycles colors and markers. To make these combinations unique by default, also added another marker to CBMARKERS.

1.1.1

Fixed

  • Fix internal bug in HillCurve that led to failure to try alternative fitting methods if initial fitting failed as it sometimes does for problematic curves.

1.1.0

Added

  • Report whether curve midpoint is in bounds of data (interpolated) or extrapolated, similar to as was already done for icXX: - Added HillCurve.midpoint_bound and HillCurve.midpoint_bound_type attributes - Report 'midpoint_bound' and 'midpoint_bound_type' in CurveFits.fitParams

1.0.0

Added

  • Changes to improve and change way fitting is done. Main conceptual difference is to first fit curves with fixed slope, then re-fit all parameters: - Add test_curves.ipynb example. - Add init_slope to HillCurve and CurveFits - Add fix_slope_first to HillCurve and CurveFits and make it True by default.
  • Add calculation of coefficient of determination for fits (R2) to quantify how well curve fits data: - Add HillCurve.r2 attribute. - Report coefficient of determination as "r2" in CurveFits.fitParams output.
  • Improve exception handling: - Add HillCurveFittingError, and when fitting fails raise this exception rather than RuntimeError as was done previously. - Improve error messages for some exceptions and change a few exception types.
  • Add allow_reps_unequal_conc to CurveFits to all serum/virus replicates with different concentrations

0.10.1

Fixed

  • Fixed bug in CurveFits.combineCurveFits when using only one fit to combine and specifying one of sera, viruses, or serum_virus_replicates_to_drop

0.10.0

Added

  • Added the following parameters to CurveFits.combineCurveFits: sera, viruses, serum_virus_replicates_to_drop.

0.9.0

Added

  • Added the CurveFits.combineCurveFits static method to combine multiple CurveFits objects.

0.8.0

Added

  • Added attempt_shared_legend parameter to CurveFits.plotReplicates to enable plotting many replicates that differ among sera/viruses.

0.7.0

Added

  • Added no_average option to CurveFits.fitParams.

Fixed

  • Fixed problem in fitParams when only some concentrations have replicates.

0.6.0

Fixed

  • Code format with black
  • Lint with ruff
  • Test with GitHub Actions rather than Travis
  • Move examples in docs to notebooks so they can be tested with nbval and added to docs with nbsphinx
  • Update minimum Python to 3.8 and test on 3.11

Removed

  • Stop document the "Rachel-style neutralization" and parsing from Excel as these may be deprecated eventually.

0.5.7

Added

  • Return standard errors on fit parameters.

0.5.6

Fixed

  • Fixed bug with orderlegend in plotGrid.

0.5.5

Fixed

  • Only import dmslogo as needed.

0.5.4

Fixed

  • Fixed reading of Excel *.xlsx files.

0.5.3

Fixed

  • Better fitting of difficult curves by trying multiple optimization methods.

0.5.2

Fixed

  • Better error message if virus or serum is NaN.

0.5.1

Fixed

  • CurveFits now works if viruses or sera are categorical.

0.5.0

Added

  • Added CurveFits.plotViruses method.

0.4.2

Fixed

  • Bug fix in ylabel plotting.

0.4.1

Fixed

  • Better selection of initial fit parameters when infectivity_or_neutralized is 'neutralized'.

0.4.0

Added

  • infectivity_or_neutralized option to allow fitting of fraction neutralized as well as fraction infectivity.

Fixed

  • scipy deprecation warnings.

0.3.1

Fixed

  • Fixed bug when IC50 is at lower bound.

0.3.0

Added

  • Ability to draw vertical lines on neutralization curves (vlines option to CurveFits.plotGrid and CurveFits.plotSera).

0.2.5

Fixed

  • Better fit curves that never reach IC50.

0.2.4

Fixed

  • Fix bug in ymax on some plots generated by CurveFits.

0.2.3

Fixed

  • Fix bug in CurveFits.plotGrid when plotting just wildtype.

0.2.2

Added

  • ignore_serum_virus to CurveFits.plotSera.
  • Added options to CurveFits.plotGrid to not share x- and y-axis, and to allow different labels.

0.2.1

Added

  • Custom titles for CurveFits.plotSera.

0.2.0

Added

  • Allow exclusion of specific dilutions from RachelStyle2019 neutralization assays.
  • More / better coloring options for CurveFits.plotSera.
  • Allow more precise sizing of CurveFits plots.

Changed

  • Smaller tick mark sizes.

0.1.0

Initial release