CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
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	Don't write pgraph.dat if --no-logs	Thomas White

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

2018-02-27	Update copyright date	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	Don't write logs if --no-pr	Thomas White
	It just takes too long.
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	Add Ipart values to pgraph	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	Create a separate image structure for each image	Thomas White
	Because the wavelength is going to be refined and shouldn't be shared. In the future, the wavelength should somehow be refined jointly between multi-crystal images.
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	Use "iteration F" in logs	Thomas White

2018-02-27	Combine pgraph and specgraph into one file for all iterations	Thomas White

2018-02-27	Adjust angle step size	Thomas White

2018-02-27	Add some extra messages	Thomas White

2018-02-27	Tidy up	Thomas White

2018-02-27	Reduce the weight on reflections if they have to be scaled up	Thomas White

2018-02-27	partialator: Stop if reference reflection list can't be loaded	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	New rejection criteria	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	Show the list of reflections if scaling gives NAN (only if the list is short)	Thomas White

2018-02-27	More reflection criteria	Thomas White

2018-02-27	Iterate over the subject list, not the reference	Thomas White

2018-02-27	More information about dropped reflections in scaling	Thomas White