Tags: cetait/EasySpin
Tags
complete rework of `esfit` (StollLab#206) * esfit revamp: new calling syntax, better decoupling of fitting and GUI code * small edits * initial work to incorporate parameter covariance matrix calculation * esfit: remove -1/+1 range limit; many other edits * eliminate input argument of runFitting * confidence intervals and correlation matrix: first implementation * small edits * consolidate fit results into structure * esfit: swap nesting of rmsd and residuals functions * esfit Jacobian calculation: some improvements in stability * small edits; doc updates * esfit: remove minmax scaling option * improve printing of parameter confidence intervals * esfit: eliminate internal scaling, include std(noise) in uncertainty calculation * bug fixes, works now correctly with autoscaling * esfit: update tests to new syntax * esfit: rename rescale to rescaledata * esfit: add test for parameter standard derivation * esfit: small edits; remove test for 3d data * improve parameter printout * esfit: more edits * small edits * use adaptive parameters in Nelder-Mead simplex algorithm * add Opt.AutoScale; add Opt.x; other edits * fix bug when setting Exp.nPoints * small edits * initial implementation of masking * more work on masking * esfit: various edits * work on callback for optimization algorithms * major edits; initial work to fix GUI * esfit edits and doc updates * esfit: fix behavior for frozen parameters * esfit: update some of the examples * esfit: implement mask interface * esfit: fix rmsd tracking and reporting (now always uses data as is) * esfit: reimplement baseline correction (with and without autoscale) * esfit: implement baseline fitting in GUI * esfit: parameters at limits highlighted in GUI (closes StollLab#135) * esfit: further update and improve examples * esfit: update GUI (include display of uncertainties, improvements and bug fixes) * esfit: updated GUI layout (+bug fixes) * esfit: many GUI improvements and bug fixes * esfit: improve start value control on GUI Co-authored-by: Claudia Tait <claudia.tait@chem.ox.ac.uk>
Update s_sequencer.m (StollLab#224) * Update s_sequencer.m Minor bug where 'ExciteWidth' was stripped from Exp with saffron 'fast' and user defined sequences. * Create saffron_orientation_selective_customsequence.m Test for parity between orientation selective saffron built-in sequence vs custom sequence * Update s_sequencer.m A more appropriate solution given that generalFields refers those shared between 'fast' and thyme.
PreviousNext