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2018-02-27Add current value to grid plotsThomas White
2018-02-27Trap very large profile radius valuesThomas White
2018-02-27Replace debugging code with an assert()Thomas White
2018-02-27partialator: Add -w and --operator optionsThomas White
2018-02-27Don't write pgraph.dat if --no-logsThomas White
2018-02-27partialator: Tidy up old log files, and add --no-logsThomas White
2018-02-27Update copyright dateThomas White
2018-02-27Update comment to clarify interpretation of bandwidthThomas White
2018-02-27Increase resolution of grid scanThomas White
Needed to see the minimum in profile radius
2018-02-27Add indices to spectrum graphThomas White
2018-02-27Halve the bandwidthThomas White
2018-02-27Take modulus of profile radiusThomas White
A bit nasty, but avoids lots of NANs
2018-02-27Set integral range to +/- 3 sigmaThomas White
2018-02-27Add units to grid scan axesThomas White
2018-02-27Don't write logs if --no-prThomas White
It just takes too long.
2018-02-27Reduce granularity of grid scansThomas White
The time taken was excessive.
2018-02-27Save multiple grid mapsThomas White
2018-02-27Trap lambda<0Thomas White
2018-02-27Add Ipart values to pgraphThomas White
2018-02-27Write spectra and grid scans after every iteration, and also before the ↵Thomas White
first and at end Also, do it in parallel.
2018-02-27Tidy up and fixThomas White
2018-02-27Write spectrum graph at end againThomas White
2018-02-27write_gridscan(): Use own minimiserThomas White
2018-02-27write_gridscan(): Handle cycle=-1Thomas White
2018-02-27Split out setup of minimiserThomas White
2018-02-27Split out grid scanThomas White
2018-02-27Move specgraph stuff to post-refinement.cThomas White
2018-02-27Write logs for every twentieth crystalThomas White
2018-02-27See if pattern fits better in other orientationThomas White
2018-02-27Add grid search outputThomas White
2018-02-27Create a new UnitCell when rotating the crystalThomas White
2018-02-27Create a separate image structure for each imageThomas 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.
2018-02-27Stop if GSL gives us NAN residualThomas White
Happens if the initial position is close to a tight minimum, so all simplex vertices have bad values.
2018-02-27Write log files of numbers per simplex iterationThomas White
2018-02-27Reduce verbosityThomas White
2018-02-27Mark crystals as bad if they don't scale properlyThomas White
2018-02-27Use "iteration F" in logsThomas White
2018-02-27Combine pgraph and specgraph into one file for all iterationsThomas White
2018-02-27Adjust angle step sizeThomas White
2018-02-27Add some extra messagesThomas White
2018-02-27Tidy upThomas White
2018-02-27Reduce the weight on reflections if they have to be scaled upThomas White
2018-02-27partialator: Stop if reference reflection list can't be loadedThomas White
2018-02-27Weight reflections by partiality in residualThomas White
2018-02-27Verbosity adjustmentsThomas White
2018-02-27Restore redundancy checkThomas White
2018-02-27Use GSL_NAN instead of infinity to indicate failed function evaluationThomas White
This is what the GSL manual says should be done.
2018-02-27Pass serial number and verbosity level downThomas White
2018-02-27New rejection criteriaThomas White
2018-02-27Don't complain loudly about scaling failures during refinementThomas White
As long as it doesn't end up somewhere bad, it can probe where it likes.