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path: root/src/post-refinement.c
AgeCommit message (Expand)Author
2018-02-27Record residuals before and after refinementThomas White
2018-02-27Don't allow profile radius to go negativeThomas White
2018-02-27Tweak reflection inclusion criteriaThomas White
2018-02-27Horrible restraint to keep algorithm from drifting too farThomas White
2018-02-27Refine wavelength and make algorithm independent of scaleThomas White
2018-02-27Factorise applying new parameters to crystal, and prepare for refining radiusThomas White
2018-02-27Clean up anglesThomas White
2018-02-27Apply the final shiftsThomas White
2018-02-27Minimisation fixesThomas White
2018-02-27Minimisation debug stuffThomas White
2018-02-27Remove old code (and formatting)Thomas White
2018-02-27Use new reflection list in residual calculationThomas White
2018-02-27New no-gradients minimiser for post-refinementThomas White
2018-02-27New partiality model from Ginn et al.Thomas White
2018-02-27Separate partiality calculation from predictionThomas White
2015-11-18partialator: Scale (strictly) using strong reflections onlyThomas White
2015-11-06Remove unused definitionThomas White
2015-09-29Tidy up verbosity of residualsThomas White
2015-09-29Make prototypes of residual() and log_residual() agreeThomas White
2015-09-25partialator: Rationalise residual calculation and displayThomas White
2015-09-24Reject big B factors before trying PRThomas White
2015-09-09partialator: Ensure initialisation of residualsThomas White
2015-09-07partialator: Clarity about log vs non-log residualsThomas White
2015-08-01partialator: Rationalise rejection diagnosticsThomas White
2015-07-23Do PR with strong reflections onlyThomas White
2015-07-23Add weightings to PRThomas White
2015-07-23Make convergence criterion more stringentThomas White
2015-07-23Split scaling and post-refinement apart (again)Thomas White
2015-07-23Fix PR gradients (again - reverts 22dee8348b165d33262112ed1bbaf7f574b96c7e)Thomas White
2015-07-23Reject large changes of parametersThomas White
2015-07-21Add random partiality modelThomas White
2015-07-21partialator: Tidy up handling of bad crystalsThomas White
2015-07-17partialator: Add --no-prThomas White
2015-07-17Move post refinement multiprocessing stuff to post-refinement.cThomas White
2015-07-08Fix PR gradientsThomas White
2015-06-19Remove old code/formattingThomas White
2015-05-19partialator: Show initial and final residuals (including free)Thomas White
2015-05-19Add free residual and convergence checkThomas White
2015-05-19partialator: Add cross-validation pobs/pcalc graphThomas White
2015-05-19Fix R and div gradientsThomas White
2015-05-19Refuse to refine any crystal with fewer data points than parametersThomas White
2015-05-19Refuse all nan shiftsThomas White
2015-05-19p gradientsThomas White
2015-05-19More debugging / logarithm stuffThomas White
2015-05-19Gradients for logarithmic scalingThomas White
2015-05-19Remove debugging stuffThomas White
2015-05-19partialator: Honour --no-scaleThomas White
2015-05-19Don't choke on negative scaling factorsThomas White
2015-05-19Refine logarithmicallyThomas White
2015-05-19Pass verbosity through to pr_iterate()Thomas White
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