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path: root/src/post-refinement.c
AgeCommit message (Collapse)Author
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
Scaling needs the log residual, PR needs the linear one
2015-07-23Fix PR gradients (again - reverts 22dee8348b165d33262112ed1bbaf7f574b96c7e)Thomas White
The gradients are correct, the test way wrong.
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
D'oh! This must have crept in during a big tidyup before a commit
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
2015-05-19Debugging stuffThomas White
2015-05-19Refine B factor as wellThomas White
2015-05-19Minimise Ipart-GpIfull/L instead of Ipart-pIfull/GLThomas White
It's about a million times easier
2015-05-13Debugging stuffThomas White
2015-05-13Fix guide_dev()Thomas White
2015-05-13Show shifts when being verboseThomas White
2015-05-13Refuse to make OSFs negativeThomas White
2015-05-13Change order of gradient calculationThomas White
2015-05-13Fix totally bogus convergence criterionThomas White
2015-05-13Show number of reflections used when being verboseThomas White
2015-05-13partialator: Move scaling calculation into PR properThomas White
2015-05-06Remove crystal backup stuffThomas White
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