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path: root/src/post-refinement.c
AgeCommit message (Collapse)Author
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
2018-02-27Don't allow profile radius to go negativeThomas White
2018-02-27Tweak reflection inclusion criteriaThomas White
2018-02-27Horrible restraint to keep algorithm from drifting too farThomas White
2018-02-27Refine wavelength and make algorithm independent of scaleThomas White
2018-02-27Factorise applying new parameters to crystal, and prepare for refining radiusThomas White
2018-02-27Clean up anglesThomas White
2018-02-27Apply the final shiftsThomas White
2018-02-27Minimisation fixesThomas White
2018-02-27Minimisation debug stuffThomas White
2018-02-27Remove old code (and formatting)Thomas White
2018-02-27Use new reflection list in residual calculationThomas White
2018-02-27New no-gradients minimiser for post-refinementThomas White
2018-02-27New partiality model from Ginn et al.Thomas White
2018-02-27Separate partiality calculation from predictionThomas White
2015-11-18partialator: Scale (strictly) using strong reflections onlyThomas White
2015-11-06Remove unused definitionThomas White
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