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path: root/src/post-refinement.c
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2021-03-05Mass update of copyright dates in source code commentsThomas White
2021-01-11UnitCell: Store all representations once they're calculatedThomas White
Previously, the "getter" functions would re-calculate the requested representation every time they were called. This could mean doing a matrix inversion in the middle of a tight loop, wasting loads of time. Now, it stores the calculated values and returns them directly next time. Setting the parameters invalidates the values for all representations other than the one given. The cost of doing this is that the cell can no longer be "const" in the getter functions. This tracked through some other code, but nothing too severe.
2020-07-30Eliminate duplicate symbolsThomas White
This makes searching easier, and also permits Meson's unity build mode.
2020-07-29Port indexamajig to new API, part IThomas White
2020-01-10Mass update of copyright datesThomas White
2019-07-30Spectrum: Define Gaussian using area, not heightThomas White
2019-07-17partialator: Allow refinement of any partiality modelThomas White
2019-07-17Don't repeat scaling when refiningThomas White
This seems to be a major cause of "going off the rails", and the surfaces look reasonable (in fact, better) without it. Plus, if the user says --no-scale, there should be no scaling at all.
2019-07-17partialator: Use Spectrum APIThomas White
2019-07-17Comment out debugThomas White
2019-07-17Really Simple MinimiserThomas White
2019-07-17Fix grid scan boundaries to put plot-pr-contourmap's red dot in the right placeThomas White
2019-07-17Improve column headings in logsThomas White
2019-07-17Don't re-scale when calculating FoM during PRThomas White
2019-07-17partialator: WIP on new minimiserThomas White
2019-07-17partialator: Only strong reflections in specgraph, and remove resolution ↵Thomas White
limit for pgraph Rationale for pgraph: the viewer already has a resolution selector.
2019-07-17Allow correct_reflection() to correct anything, not just intensitiesThomas White
2019-06-21partialator: Be more verbose about minimisation failuresThomas White
2019-06-19Add missing newlineThomas White
2019-03-01partialator: Fix two small memory leaksThomas White
2019-03-01partialator: Check for failed minimiser setup in write_grid()Thomas White
2019-03-01partialator: Fix string overruns in write_grid()Thomas White
2019-01-29Fix some compiler warnings about string handlingThomas White
2019-01-28partialator: Display error message if minimiser can't be set upThomas White
2019-01-28partialator: Catch failure to set up post-refinement minimiserThomas White
2019-01-28partialator: Fix multiple memory leaksThomas White
2018-12-04partialator: Fix leaked file handleThomas White
2018-11-30Factorise correction of intensity for G, B, p and LThomas 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.
2018-09-07s/PRFLAG_CC/PRFLAG_DELTACCHALF/Thomas White
2018-08-30Initial delta CC half stuffThomas White
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
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