CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
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

2018-02-27	Switch to simpler scaling algorithm	Thomas White

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

2018-02-27	Fix const	Thomas White

2018-02-27	Don't scale when told not to	Thomas White

2018-02-27	Scaling fixes	Thomas White

2018-02-27	const-cleanliness (and a bit of error checking)	Thomas White

2018-02-27	partial_sim: Update parameter display	Thomas White

2018-02-27	Add progress bar for scaling to reference	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	Fix log scaling	Thomas White

2018-02-27	Set initial OSF for linear scale factors	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	partialator: Add --reference	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