CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
2018-02-27	Write spectra and grid scans after every iteration, and also before the ↵	Thomas White
	first and at end Also, do it in parallel.
2018-02-27	Tidy up and fix	Thomas White

2018-02-27	Write spectrum graph at end again	Thomas White

2018-02-27	write_gridscan(): Use own minimiser	Thomas White

2018-02-27	write_gridscan(): Handle cycle=-1	Thomas White

2018-02-27	Split out setup of minimiser	Thomas White

2018-02-27	Split out grid scan	Thomas White

2018-02-27	Move specgraph stuff to post-refinement.c	Thomas White

2018-02-27	Write logs for every twentieth crystal	Thomas White

2018-02-27	See if pattern fits better in other orientation	Thomas White

2018-02-27	Add grid search output	Thomas White

2018-02-27	Create a new UnitCell when rotating the crystal	Thomas White

2018-02-27	Stop if GSL gives us NAN residual	Thomas White
	Happens if the initial position is close to a tight minimum, so all simplex vertices have bad values.
2018-02-27	Write log files of numbers per simplex iteration	Thomas White

2018-02-27	Reduce verbosity	Thomas White

2018-02-27	Mark crystals as bad if they don't scale properly	Thomas White

2018-02-27	Adjust angle step size	Thomas White

2018-02-27	Weight reflections by partiality in residual	Thomas White

2018-02-27	Verbosity adjustments	Thomas White

2018-02-27	Restore redundancy check	Thomas White

2018-02-27	Use GSL_NAN instead of infinity to indicate failed function evaluation	Thomas White
	This is what the GSL manual says should be done.
2018-02-27	Pass serial number and verbosity level down	Thomas White

2018-02-27	Don't complain loudly about scaling failures during refinement	Thomas White
	As long as it doesn't end up somewhere bad, it can probe where it likes.
2018-02-27	Switch to simpler scaling algorithm	Thomas White

2018-02-27	Fix scaling factor in residual()	Thomas White

2018-02-27	Scaling fixes	Thomas White

2018-02-27	Residual and scaling fixes	Thomas White

2018-02-27	Find the angles correctly for the 5 degree check	Thomas White

2018-02-27	Store scale factor in linear form	Thomas White

2018-02-27	Use linear scale when scaling against reference	Thomas White

2018-02-27	New residual to match Helen's work	Thomas White

2018-02-27	Record residuals before and after refinement	Thomas White

2018-02-27	Don't allow profile radius to go negative	Thomas White

2018-02-27	Tweak reflection inclusion criteria	Thomas White

2018-02-27	Horrible restraint to keep algorithm from drifting too far	Thomas White

2018-02-27	Refine wavelength and make algorithm independent of scale	Thomas White

2018-02-27	Factorise applying new parameters to crystal, and prepare for refining radius	Thomas White

2018-02-27	Clean up angles	Thomas White

2018-02-27	Apply the final shifts	Thomas White

2018-02-27	Minimisation fixes	Thomas White

2018-02-27	Minimisation debug stuff	Thomas White

2018-02-27	Remove old code (and formatting)	Thomas White

2018-02-27	Use new reflection list in residual calculation	Thomas White

2018-02-27	New no-gradients minimiser for post-refinement	Thomas White

2018-02-27	New partiality model from Ginn et al.	Thomas White

2018-02-27	Separate partiality calculation from prediction	Thomas White

2015-11-18	partialator: Scale (strictly) using strong reflections only	Thomas White

2015-11-06	Remove unused definition	Thomas White

2015-09-29	Tidy up verbosity of residuals	Thomas White

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