source: trunk/GSASIIstrMain.py

Revision Log Mode:


Legend:

Added
Modified
Copied or renamed
Diff Rev Age Author Log Message
(edit) @4860   4 years vondreele change titles & labels for shift/esd plot since it plots intiial …
(edit) @4857   4 years vondreele Add new button to Covariance page - Show last shift/esd bar plot Add …
(edit) @4850   4 years vondreele fix LeBail? test to skip HKLF histograms in G2strMain fix DBW access …
(edit) @4849   4 years toby apply symmetry constraints on rigid body origin; show position vars …
(edit) @4843   4 years toby fix Le Bail issues: LB before refinement; bug for combined fits; …
(edit) @4840   4 years toby LeBail? issues: bug on zero cycles fixed; new LeBail? fit menu item; …
(edit) @4825   4 years toby remove unused & deleted hists from seq ref; option to remove hists …
(edit) @4819   4 years toby seq ref: fix & edit phase vars for 1 hist; spyder conveniences; …
(edit) @4789   4 years toby switch to new HessianLSQ; Ouch#4 msg in GUI; misc wx4.1 fixes; docs …
(edit) @4783   4 years toby wx4.1 updates; new CIF data item; scripting: peak fit details …
(edit) @4780   4 years toby separate hard & SVD singularities, new code in GSASIImath_new.py not …
(edit) @4761   4 years toby refinements with no variables or no cycles
(edit) @4735   4 years vondreele reduce printed precision of bon valence sum from 3 to 2. connect +/- …
(edit) @4723   4 years vondreele add automatic valence bond sum calculator to dist/angle calculator in …
(edit) @4709   4 years vondreele new (BT mostly) version of HessianLSQ & additions; fix nan problem in …
(edit) @4699   4 years toby improve refinement warnings
(edit) @4693   4 years toby updates to math_new after testing; improve output
(edit) @4691   4 years toby major updates to trial version of HessianLSQ
(edit) @4682   4 years toby improve refinement messages; help info
(edit) @4666   5 years vondreele Add output of resonant neutron scattering lengths for CW powder & …
(edit) @4628   5 years toby fixup display of sequential refinement messages
(edit) @4588   5 years toby use G2VarObj for param limits; add more info to seq. ref. done dialog; …
(edit) @4578   5 years toby docs for freezing parameters started + docs cleanup; start scriptable …
(edit) @4534   5 years toby implement variable limits; show cell under Dij vals
(edit) @4456   5 years vondreele fix bug in SytSym?
(edit) @4451   5 years vondreele Add Histogram distances & angles to Phase/Atom/Compute? menu fix …
(edit) @4450   5 years vondreele Add Histogram bonds & angles to Atoms/Compute? menu - makes histogram …
(edit) @4441   5 years vondreele cleanup of GenAtom? fix Dist Angle calcs for an imported phase with no …
(edit) @4416   5 years vondreele fix 3D surface problem when changing mystrain/size axis remove …
(edit) @4399   5 years toby major refactoring & corrections to ISODISTORT mode import and computations
(edit) @4370   5 years vondreele Add new parameter to Data tab - Layer DispSizerThis? is intended to …
(edit) @4289   5 years vondreele start on 'Compare' for comparison of bonding polyhedra between phases …
(edit) @4189   6 years vondreele revert back on progress bar change
(edit) @4188   6 years vondreele try to make refine progress bar stay on top
(edit) @4136   6 years toby fix cancel in refine dialog, tested w/wx2.8,3.0 & 4.0
(edit) @4133   6 years toby seq ref: copynext for phase parms or get from SeqRef? table
(edit) @4111   6 years toby move GetPhaseData? inside histogram loop so sym constraints are …
(edit) @4021   6 years toby implement filter for screen messages; start to replace print() with …
(edit) @4009   6 years toby add convariance to recalibrate all, so esd's are computed properly …
(edit) @3913   6 years toby Update Rietveld cycle-by-cycle
(edit) @3855   6 years toby major speed up with very big sequential fits
(edit) @3845   6 years toby more sequential timing; doc fixes for scriptable
(edit) @3839   6 years vondreele add some timing for plot patterns - controlled by showTiming more inn. …
(edit) @3838   6 years toby fix previous
(edit) @3836   6 years toby add timing for SeqRef?; error msg for unlinked hists in scriptable
(edit) @3764   6 years vondreele fixes to nonFourier modulation & derivatives - zigzag works
(edit) @3748   7 years toby add missing rigid body params to seq. ref
(edit) @3732   7 years toby more fixes for constraint refactor
(edit) @3731   7 years toby seq ref constraint dict corrected
(edit) @3711   7 years toby major constraint update: move conflicting equivs to constraints; allow …
(edit) @3579   7 years vondreele fix transformation error for mag cells disable formation of magnetic …
(edit) @3471   7 years toby repair to "fix these"/seq. ref. code
(edit) @3447   7 years toby fix seq ref constraint numbering bug; fix use if HAP vars in PSvars & …
(edit) @3413   7 years vondreele modify RefineCore? & Refine/SeqRefine? to use ifSeq parameter instead of …
(edit) @3378   7 years vondreele fix seq refine movie of structure fix hide columns in seq table - …
(edit) @3377   7 years vondreele revise sequential refinement to retain previous runs & update those …
(edit) @3371   7 years toby constraint fixes: implement wild-card equivalences, fix use of all for …
(edit) @3369   7 years vondreele make import Bruker raw python 3 compatible revise testDeriv & …
(edit) @3318   7 years vondreele fix problem with GenAtm? - now has spin flip in result.
(edit) @3136   8 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3100   8 years vondreele implement fix FXU for sequential refinements
(edit) @3095   8 years vondreele add new confit parm: Show_timing enable editing of the Use column in …
(edit) @3068   8 years vondreele fix parameter display to show nan (crashed before) trap with error if …
(edit) @3049   8 years toby reset InitMP after SelectConfigSetting?.OnApplyChanges? to allow number …
(edit) @3041   8 years toby Fully implement multiprocessing on reflection loops, but currently …
(edit) @3023   8 years odonnell remove wx dependency for GSASIIscriptable
(edit) @3007   8 years odonnell G2Project.refine does not back up, refactored phase/histogram access, …
(edit) @3000   8 years toby make the two frame version the trunk as we hit version 3000
(edit) @2926   8 years toby fix import & switch msg
(edit) @2894   8 years toby speed derivative computation; add commented timing code
(edit) @2877   8 years toby Plot each histogram after fitting in a sequential refinement
(edit) @2876   8 years toby allow variables to change during seq. ref.; fix error w/unused phases
(edit) @2874   8 years toby Sequential refinement fixes where # of phases change
(edit) @2854   8 years vondreele implement Hessian SVD refinement option (no Levenberg-Marquardt). …
(edit) @2847   8 years vondreele turn off debug in TIF reader provide better(?) trap for LinAlgErrors? …
(edit) @2846   8 years vondreele implement SVD inversion (Moore Penrose invert routine) in Hessian LSQ …
(edit) @2824   8 years vondreele fix 2D strain d-zero calc set Refine dlg=None default for easier …
(edit) @2721   8 years vondreele fix pseudo variable issues when some vals are None fix problem of …
(edit) @2717   8 years vondreele
(edit) @2713   8 years vondreele avoid extraneous holds @ line 405 in GSASIIstrMain.py
(edit) @2698   8 years vondreele work over sequentia fit stuff - allow all parameters shown in table to …
(edit) @2557   9 years toby Fix sequential refinement with not-ready histograms
(edit) @2546   9 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2500   9 years vondreele protect a dlg in DoIndexPeaks? fix a lost G2frame.LimitsTable? - need to …
(edit) @2487   9 years vondreele fix unit cell search range for bond distance & angle restraints fix …
(edit) @2481   9 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2478   9 years vondreele work up to magnetic structure factor calcs.
(edit) @2466   9 years vondreele implement user entered starting Marquardt lambda value (order of …
(edit) @2450   9 years vondreele fix error in matrix in getCellEsd & RetDistAngle? Add new atom drawing …
(edit) @2448   9 years vondreele fix error in getCellEsd - bad v*mat*v inner product. Cell esds now OK
(edit) @2447   9 years toby fix/cleanup 'Reverse Seq'
(edit) @2427   9 years vondreele forgot one
(edit) @2364   9 years vondreele fix spelling of 'p::Vol' in G2grid.
(edit) @2275   9 years vondreele add warning for high Levenberg-Marquardt lambda.
(edit) @2126   9 years vondreele add laueUnique to G2lattice for reindexing hkls to just unique Laue …
(edit) @2091   9 years vondreele fix phase name problem with '(' and ')'
(edit) @2067   10 years vondreele Refactor SS modulation & deriv functions - split nonHKLM part from …
(edit) @2066   10 years vondreele fix problem displaying sym. ops. for triclinic
(edit) @1896   10 years vondreele add auto constraint for TwinFr? sum = 1.0 fix TwinFr? derivative - now …
(edit) @1886   10 years vondreele refactor StructureFactor2 & StructureFactorDerv? for twinning - deriv …
Note: See TracRevisionLog for help on using the revision log.