source: trunk/GSASIIstrMain.py

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Diff Rev Age Author Log Message
(edit) @4825   8 months toby remove unused & deleted hists from seq ref; option to remove hists …
(edit) @4819   8 months toby seq ref: fix & edit phase vars for 1 hist; spyder conveniences; …
(edit) @4789   9 months toby switch to new HessianLSQ; Ouch#4 msg in GUI; misc wx4.1 fixes; docs …
(edit) @4783   9 months toby wx4.1 updates; new CIF data item; scripting: peak fit details …
(edit) @4780   9 months toby separate hard & SVD singularities, new code in GSASIImath_new.py not …
(edit) @4761   10 months toby refinements with no variables or no cycles
(edit) @4735   10 months vondreele reduce printed precision of bon valence sum from 3 to 2. connect +/- …
(edit) @4723   10 months vondreele add automatic valence bond sum calculator to dist/angle calculator in …
(edit) @4709   10 months vondreele new (BT mostly) version of HessianLSQ & additions; fix nan problem in …
(edit) @4699   10 months toby improve refinement warnings
(edit) @4693   10 months toby updates to math_new after testing; improve output
(edit) @4691   10 months toby major updates to trial version of HessianLSQ
(edit) @4682   10 months toby improve refinement messages; help info
(edit) @4666   11 months vondreele Add output of resonant neutron scattering lengths for CW powder & …
(edit) @4628   12 months toby fixup display of sequential refinement messages
(edit) @4588   13 months toby use G2VarObj for param limits; add more info to seq. ref. done dialog; …
(edit) @4578   13 months toby docs for freezing parameters started + docs cleanup; start scriptable …
(edit) @4534   15 months toby implement variable limits; show cell under Dij vals
(edit) @4456   17 months vondreele fix bug in SytSym?
(edit) @4451   17 months vondreele Add Histogram distances & angles to Phase/Atom/Compute? menu fix …
(edit) @4450   17 months vondreele Add Histogram bonds & angles to Atoms/Compute? menu - makes histogram …
(edit) @4441   17 months vondreele cleanup of GenAtom? fix Dist Angle calcs for an imported phase with no …
(edit) @4416   18 months vondreele fix 3D surface problem when changing mystrain/size axis remove …
(edit) @4399   19 months toby major refactoring & corrections to ISODISTORT mode import and computations
(edit) @4370   20 months vondreele Add new parameter to Data tab - Layer DispSizerThis? is intended to …
(edit) @4289   21 months vondreele start on 'Compare' for comparison of bonding polyhedra between phases …
(edit) @4189   2 years vondreele revert back on progress bar change
(edit) @4188   2 years vondreele try to make refine progress bar stay on top
(edit) @4136   2 years toby fix cancel in refine dialog, tested w/wx2.8,3.0 & 4.0
(edit) @4133   2 years toby seq ref: copynext for phase parms or get from SeqRef? table
(edit) @4111   2 years toby move GetPhaseData? inside histogram loop so sym constraints are …
(edit) @4021   2 years toby implement filter for screen messages; start to replace print() with …
(edit) @4009   2 years toby add convariance to recalibrate all, so esd's are computed properly …
(edit) @3913   3 years toby Update Rietveld cycle-by-cycle
(edit) @3855   3 years toby major speed up with very big sequential fits
(edit) @3845   3 years toby more sequential timing; doc fixes for scriptable
(edit) @3839   3 years vondreele add some timing for plot patterns - controlled by showTiming more inn. …
(edit) @3838   3 years toby fix previous
(edit) @3836   3 years toby add timing for SeqRef?; error msg for unlinked hists in scriptable
(edit) @3764   3 years vondreele fixes to nonFourier modulation & derivatives - zigzag works
(edit) @3748   3 years toby add missing rigid body params to seq. ref
(edit) @3732   3 years toby more fixes for constraint refactor
(edit) @3731   3 years toby seq ref constraint dict corrected
(edit) @3711   3 years toby major constraint update: move conflicting equivs to constraints; allow …
(edit) @3579   3 years vondreele fix transformation error for mag cells disable formation of magnetic …
(edit) @3471   3 years toby repair to "fix these"/seq. ref. code
(edit) @3447   3 years toby fix seq ref constraint numbering bug; fix use if HAP vars in PSvars & …
(edit) @3413   3 years vondreele modify RefineCore? & Refine/SeqRefine? to use ifSeq parameter instead of …
(edit) @3378   3 years vondreele fix seq refine movie of structure fix hide columns in seq table - …
(edit) @3377   3 years vondreele revise sequential refinement to retain previous runs & update those …
(edit) @3371   3 years toby constraint fixes: implement wild-card equivalences, fix use of all for …
(edit) @3369   3 years vondreele make import Bruker raw python 3 compatible revise testDeriv & …
(edit) @3318   4 years vondreele fix problem with GenAtm? - now has spin flip in result.
(edit) @3136   4 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3100   4 years vondreele implement fix FXU for sequential refinements
(edit) @3095   4 years vondreele add new confit parm: Show_timing enable editing of the Use column in …
(edit) @3068   4 years vondreele fix parameter display to show nan (crashed before) trap with error if …
(edit) @3049   4 years toby reset InitMP after SelectConfigSetting?.OnApplyChanges? to allow number …
(edit) @3041   4 years toby Fully implement multiprocessing on reflection loops, but currently …
(edit) @3023   4 years odonnell remove wx dependency for GSASIIscriptable
(edit) @3007   4 years odonnell G2Project.refine does not back up, refactored phase/histogram access, …
(edit) @3000   4 years toby make the two frame version the trunk as we hit version 3000
(edit) @2926   4 years toby fix import & switch msg
(edit) @2894   4 years toby speed derivative computation; add commented timing code
(edit) @2877   4 years toby Plot each histogram after fitting in a sequential refinement
(edit) @2876   4 years toby allow variables to change during seq. ref.; fix error w/unused phases
(edit) @2874   4 years toby Sequential refinement fixes where # of phases change
(edit) @2854   4 years vondreele implement Hessian SVD refinement option (no Levenberg-Marquardt). …
(edit) @2847   4 years vondreele turn off debug in TIF reader provide better(?) trap for LinAlgErrors?
(edit) @2846   4 years vondreele implement SVD inversion (Moore Penrose invert routine) in Hessian LSQ …
(edit) @2824   4 years vondreele fix 2D strain d-zero calc set Refine dlg=None default for easier …
(edit) @2721   5 years vondreele fix pseudo variable issues when some vals are None fix problem of …
(edit) @2717   5 years vondreele
(edit) @2713   5 years vondreele avoid extraneous holds @ line 405 in GSASIIstrMain.py
(edit) @2698   5 years vondreele work over sequentia fit stuff - allow all parameters shown in table to …
(edit) @2557   5 years toby Fix sequential refinement with not-ready histograms
(edit) @2546   5 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2500   5 years vondreele protect a dlg in DoIndexPeaks? fix a lost G2frame.LimitsTable? - need to …
(edit) @2487   5 years vondreele fix unit cell search range for bond distance & angle restraints fix …
(edit) @2481   5 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2478   5 years vondreele work up to magnetic structure factor calcs.
(edit) @2466   5 years vondreele implement user entered starting Marquardt lambda value (order of …
(edit) @2450   5 years vondreele fix error in matrix in getCellEsd & RetDistAngle? Add new atom drawing …
(edit) @2448   5 years vondreele fix error in getCellEsd - bad v*mat*v inner product. Cell esds now OK
(edit) @2447   5 years toby fix/cleanup 'Reverse Seq'
(edit) @2427   5 years vondreele forgot one
(edit) @2364   5 years vondreele fix spelling of 'p::Vol' in G2grid.
(edit) @2275   5 years vondreele add warning for high Levenberg-Marquardt lambda.
(edit) @2126   6 years vondreele add laueUnique to G2lattice for reindexing hkls to just unique Laue …
(edit) @2091   6 years vondreele fix phase name problem with '(' and ')'
(edit) @2067   6 years vondreele Refactor SS modulation & deriv functions - split nonHKLM part from …
(edit) @2066   6 years vondreele fix problem displaying sym. ops. for triclinic
(edit) @1896   6 years vondreele add auto constraint for TwinFr? sum = 1.0 fix TwinFr? derivative - now …
(edit) @1886   6 years vondreele refactor StructureFactor2 & StructureFactorDerv? for twinning - deriv …
(edit) @1852   6 years vondreele addmtexture analysis tutorial to list in G2ctrls remove Clear Texture …
(edit) @1841   6 years vondreele small fix in ExportCells? seqRefine now ignores phase texture
(edit) @1835   6 years vondreele fix problem with deleting/inserting data into phases fix plot problem …
(edit) @1819   6 years toby fix constraints for all test cases
(edit) @1818   7 years toby fix immediate constraint problem; need to double check on skipped …
(edit) @1813   7 years vondreele revise GSAS-II exception handling - traps user aborts & I hope the bad …
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