CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
2018-05-07	Preparation for adjusting B factor during post-refinement	Thomas White
	Add --no-Bscale option to partialator, and pass down as far as needed residual() no longer does scaling: call scale_one_crystal() first if necessary scale_one() replaces old linear_scale() function to scale a pair of RefLists (but so far does the same as the old function)
2018-05-07	Remove unused parameter	Thomas White

2018-03-02	Don't calculate pobs if reference reflection is weak	Thomas White

2018-02-27	Write logs for test program	Thomas White

2018-02-27	Add --force-bandwidth and --force-radius	Thomas White

2018-02-27	Add current value to grid plots	Thomas White

2018-02-27	Trap very large profile radius values	Thomas White

2018-02-27	partialator: Add -w and --operator options	Thomas White

2018-02-27	partialator: Tidy up old log files, and add --no-logs	Thomas White

2018-02-27	Increase resolution of grid scan	Thomas White
	Needed to see the minimum in profile radius
2018-02-27	Add indices to spectrum graph	Thomas White

2018-02-27	Take modulus of profile radius	Thomas White
	A bit nasty, but avoids lots of NANs
2018-02-27	Add units to grid scan axes	Thomas White

2018-02-27	Reduce granularity of grid scans	Thomas White
	The time taken was excessive.
2018-02-27	Save multiple grid maps	Thomas White

2018-02-27	Trap lambda<0	Thomas White

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