CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
2015-09-29	Tidy up verbosity of residuals	Thomas White

2015-09-29	Make prototypes of residual() and log_residual() agree	Thomas White

2015-09-25	partialator: Rationalise residual calculation and display	Thomas White

2015-09-24	Reject big B factors before trying PR	Thomas White

2015-09-09	partialator: Ensure initialisation of residuals	Thomas White

2015-09-07	partialator: Clarity about log vs non-log residuals	Thomas White

2015-08-01	partialator: Rationalise rejection diagnostics	Thomas White

2015-07-23	Do PR with strong reflections only	Thomas White

2015-07-23	Add weightings to PR	Thomas White

2015-07-23	Make convergence criterion more stringent	Thomas White

2015-07-23	Split scaling and post-refinement apart (again)	Thomas White
	Scaling needs the log residual, PR needs the linear one
2015-07-23	Fix PR gradients (again - reverts 22dee8348b165d33262112ed1bbaf7f574b96c7e)	Thomas White
	The gradients are correct, the test way wrong.
2015-07-23	Reject large changes of parameters	Thomas White

2015-07-21	Add random partiality model	Thomas White

2015-07-21	partialator: Tidy up handling of bad crystals	Thomas White

2015-07-17	partialator: Add --no-pr	Thomas White

2015-07-17	Move post refinement multiprocessing stuff to post-refinement.c	Thomas White

2015-07-08	Fix PR gradients	Thomas White
	D'oh! This must have crept in during a big tidyup before a commit
2015-06-19	Remove old code/formatting	Thomas White

2015-05-19	partialator: Show initial and final residuals (including free)	Thomas White

2015-05-19	Add free residual and convergence check	Thomas White

2015-05-19	partialator: Add cross-validation pobs/pcalc graph	Thomas White

2015-05-19	Fix R and div gradients	Thomas White

2015-05-19	Refuse to refine any crystal with fewer data points than parameters	Thomas White

2015-05-19	Refuse all nan shifts	Thomas White

2015-05-19	p gradients	Thomas White

2015-05-19	More debugging / logarithm stuff	Thomas White

2015-05-19	Gradients for logarithmic scaling	Thomas White

2015-05-19	Remove debugging stuff	Thomas White

2015-05-19	partialator: Honour --no-scale	Thomas White

2015-05-19	Don't choke on negative scaling factors	Thomas White

2015-05-19	Refine logarithmically	Thomas White

2015-05-19	Pass verbosity through to pr_iterate()	Thomas White

2015-05-19	Debugging stuff	Thomas White

2015-05-19	Refine B factor as well	Thomas White

2015-05-19	Minimise Ipart-GpIfull/L instead of Ipart-pIfull/GL	Thomas White
	It's about a million times easier
2015-05-13	Debugging stuff	Thomas White

2015-05-13	Fix guide_dev()	Thomas White

2015-05-13	Show shifts when being verbose	Thomas White

2015-05-13	Refuse to make OSFs negative	Thomas White

2015-05-13	Change order of gradient calculation	Thomas White

2015-05-13	Fix totally bogus convergence criterion	Thomas White

2015-05-13	Show number of reflections used when being verbose	Thomas White

2015-05-13	partialator: Move scaling calculation into PR proper	Thomas White

2015-05-06	Remove crystal backup stuff	Thomas White

2015-05-06	Remove unused revert_crystal()	Thomas White

2015-05-06	partialator: Make the gradients indirect, for runtime choice of parameters ↵	Thomas White
	to refine
2015-04-20	Factorise dr/da part of gradient calculation for PR and prediction	Thomas White

2015-04-20	Make panel assignments invariant during prediction- and post-refinement	Thomas White
	Reflections appearing and disappearing are problematic when trying to do a least-squares refinement. Therefore, assume that reflections stay on panel and keep them under consideration even if their partialities go to zero (i.e. they drift off Bragg). This should stabilise both refinements, and simplifies quite a lot of code. Collateral "damage": the old "select_intersection()" is now gone.
2015-03-13	Move solve_svd() to utils	Thomas White