CrystFEL - Data processing for serial crystallography

Age	Commit message (Collapse)	Author
2019-03-01	partialator: Fix two small memory leaks	Thomas White

2019-03-01	partialator: Check for failed minimiser setup in write_grid()	Thomas White

2019-03-01	partialator: Fix string overruns in write_grid()	Thomas White

2019-01-29	Fix some compiler warnings about string handling	Thomas White

2019-01-28	partialator: Display error message if minimiser can't be set up	Thomas White

2019-01-28	partialator: Catch failure to set up post-refinement minimiser	Thomas White

2019-01-28	partialator: Fix multiple memory leaks	Thomas White

2018-12-04	partialator: Fix leaked file handle	Thomas White

2018-11-30	Factorise correction of intensity for G, B, p and L	Thomas White
	There were no fewer than 8 different places in the code where these factors needed to be applied. They all need to agree on conventions such as whether the intensities in the pattern should be multiplied or divided by G to "correct" them. They were not. This commit reduces the number of places to three: one function (actually two functions, so that the value before partiality can also be calculated consistently), plus log_residual and scale_one_crystal, where slightly different logarithmic versions are used instead.
2018-09-07	s/PRFLAG_CC/PRFLAG_DELTACCHALF/	Thomas White

2018-08-30	Initial delta CC half stuff	Thomas White

2018-05-07	Add SCALE_VERBOSE_ERRORS	Thomas White

2018-05-07	Move residual() and log_residual() to merge.c	Thomas White

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.