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path: root/src/post-refinement.c
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2018-05-07Add SCALE_VERBOSE_ERRORSThomas White
2018-05-07Move residual() and log_residual() to merge.cThomas White
2018-05-07Preparation for adjusting B factor during post-refinementThomas 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)
2018-05-07Remove unused parameterThomas White
2018-03-02Don't calculate pobs if reference reflection is weakThomas White
2018-02-27Write logs for test programThomas White
2018-02-27Add --force-bandwidth and --force-radiusThomas White
2018-02-27Add current value to grid plotsThomas White
2018-02-27Trap very large profile radius valuesThomas White
2018-02-27partialator: Add -w and --operator optionsThomas White
2018-02-27partialator: Tidy up old log files, and add --no-logsThomas 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
2018-02-27Take modulus of profile radiusThomas White
A bit nasty, but avoids lots of NANs
2018-02-27Add units to grid scan axesThomas White
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
2018-02-27Write 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
2018-02-27Stop 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
2018-02-27Adjust angle step sizeThomas 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
2018-02-27Don'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.
2018-02-27Switch to simpler scaling algorithmThomas White
2018-02-27Fix scaling factor in residual()Thomas White
2018-02-27Scaling fixesThomas White
2018-02-27Residual and scaling fixesThomas White
2018-02-27Find the angles correctly for the 5 degree checkThomas White
2018-02-27Store scale factor in linear formThomas White
2018-02-27Use linear scale when scaling against referenceThomas White
2018-02-27New residual to match Helen's workThomas White
2018-02-27Record residuals before and after refinementThomas White