CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
2013-08-01	Fix previous commit	Thomas White

2013-07-31	Flag crystals as "not refined" if SVD fails	Thomas White

2013-07-31	Refine divergence as well	Thomas White

2013-07-31	Rescale the normal equations before attempting to solve	Thomas White
	This makes the equations insensitive to the units of the parameters being refined, e.g. divergence is measured in radians whereas cell parameters are measured in m^-1, so their magnitudes are very different.
2013-07-31	Set C=0 for gsl_cblas_dgemm()	Thomas White

2013-07-31	Use the correct reference list for selection	Thomas White

2013-07-31	Tweak rejection criteria	Thomas White

2013-07-31	Count reflections gained and lost during initial partiality calculation	Thomas White

2013-07-31	Count number of "dud" crystals each iteration, not just at the end	Thomas White

2013-07-31	Tweak error path	Thomas White

2013-07-31	Require scaling convergence to 5%, not 1%	Thomas White

2013-07-31	Revert refinement step if too many reflections are lost	Thomas White

2013-07-31	partialator: New convergence criterion for scaling	Thomas White
	Instead of stopping iteration when the absolute value of any scaling factor changes by more than a certain (small) amount, calculate the ratios of the scaling factors to their previous values, and stop when no scaling factor changes by more than 1% compared to the mean ratio. This method is robust against "drifting" of the scale factors when the partiality estimates are poor.
2013-07-31	hdfsee: Show simple rings even if not using detector geometry	Thomas White

2013-07-26	partialator: Use Lorentz factor in partiality histograms	Thomas White

2013-07-25	Tweak comments	Thomas White

2013-07-25	partialator: Account for Lorentz factor	Thomas White

2013-07-25	partialator: Simplify scaling	Thomas White

2013-07-24	Iteration over reflection list should include other reflections with same ↵	Thomas White
	asymmetric indices This fixes a >2 year old bug in the reflection list, and a bug in tests/list_check.c which allowed it to go undetected for so long. The main situation where it would have caused problems is when asymmetric_indices() was called on a reflection list containing symmetrically equivalent reflections. The only core CrystFEL program which does this is partialator. compare_hkl uses asymmetric_indices(), but the reflections are already guaranteed to be asymmetric by that point (because check_list_symmetry() has been called).
2013-07-24	update_partialities(): Scratch list no longer needed	Thomas White

2013-07-23	Add scripts/split-indexed to Makefile.am	Thomas White

2013-07-22	Add scripts/split-indexed	Thomas White

2013-07-22	compare_hkl: Fix typo	Thomas White

2013-07-18	Get rid of scripts/wibbletron	Thomas White
	It's way out of date
2013-07-18	Emphasise default unique axis in manual	Thomas White

2013-07-05	This is CrystFEL 0.5.10.5.1	Thomas White

2013-07-05	Fix more lies	Thomas White

2013-07-05	Fix uninitialised rval for XDS	Thomas White

2013-07-05	Fix uninitialised rval for GrainSpotter	Thomas White

2013-07-05	Fix lies in indexamajig man page	Thomas White

2013-07-04	Tidy up unused variables	Thomas White

2013-07-04	Fix pointer type	Thomas White

2013-07-04	Mark estimate_resolution() and estimate_mosaicity() as unused	Thomas White

2013-07-04	Update docs	Thomas White

2013-07-04	tests/partialator_merge_check_*: Remove scaling-report.pdf afterwards	Thomas White

2013-07-04	process_hkl: Fix sigma calculation (again)	Thomas White
	Bessel's correction isn't needed here. Or, at least it hasn't been used in the past.
2013-06-30	compare_hkl: Tidy up and fix CRDano	Thomas White

2013-06-29	scripts/alternate-stream: Fix string format injection	Thomas White

2013-06-29	compare_hkl: For 'CRDano', use known mean of zero	Thomas White

2013-06-29	Added rms correlation ratio to compare_hkl (CRDano)	Lorenzo Galli

2013-06-29	partialator: Initialise mosaicity	Thomas White

2013-06-28	partial_sim: Initialise crystal mosaicity, num peaks and num saturated peaks	Thomas White

2013-06-28	Don't check max_adu during gradient search if --use-saturated is given	Thomas White

2013-06-26	Track number of rejected saturated peaks	Thomas White

2013-06-25	Restore sigma calculation with --integration=rings	Thomas White

2013-06-21	Reduce verbosity	Thomas White

2013-06-21	Use tentative_intensity() (with fitted background) for "rings"	Thomas White

2013-06-21	Peak integrals are per box	Thomas White

2013-06-21	Update ChangeLog	Thomas White

2013-06-21	Convert angle to degrees for GrainSpotter	Thomas White