source: trunk/GSASIImath.py

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Diff Rev Age Author Log Message
(edit) @5015   2 months vondreele changes to comments
(edit) @5013   2 months vondreele remove invalid plot drag message - just console clutter current best …
(edit) @5012   3 months vondreele incommensurate mag str fctr correct for MnWO4
(edit) @5011   3 months vondreele incommensurate magnetic structure factors very close to correct
(edit) @5009   3 months vondreele add 'det2thet' to image importers data dict.
(edit) @5002   3 months vondreele allow constraints between like Debye & Bragg peak parameters.
(edit) @5001   3 months vondreele best incommensurate mag. struct. fctrs. so far but still not right.
(edit) @4999   3 months vondreele change incommensurate magneti str. fctr. equations avoid search for …
(edit) @4997   3 months vondreele move imports to top of G2ctrlGUi code so debugger can find it fix …
(edit) @4990   4 months toby renumber ouches to keep unique; give timing on ouch 4
(edit) @4910   5 months vondreele Add Wilson statistics to Reflection list menu - computes Wilson plot, …
(edit) @4903   5 months vondreele fix 2 issues in HessianLSQ for SVN LinAlgErrors? fix a typo in G2plot …
(edit) @4840   8 months toby LeBail? issues: bug on zero cycles fixed; new LeBail? fit menu item; …
(edit) @4839   8 months vondreele change formatting for scale/phase fraction in G2ddataGUI & G2strIO now …
(edit) @4838   8 months vondreele comment out MakeDrawAtom? in G2constrGUI & make the call to …
(edit) @4830   8 months vondreele show more places in Absorb output improve image absorption calcs for …
(edit) @4819   8 months toby seq ref: fix & edit phase vars for 1 hist; spyder conveniences; …
(edit) @4811   9 months toby more wx4.1 & help button fixes; fix OnLeave? if called when a window is …
(edit) @4789   9 months toby switch to new HessianLSQ; Ouch#4 msg in GUI; misc wx4.1 fixes; docs …
(edit) @4770   9 months vondreele reinstitute final call to Hess after convergence - required for proper esds
(edit) @4767   10 months vondreele comment out recalculatin if LS matrix after convergence - faster LS …
(edit) @4764   10 months toby HessianLSQ: force vars to float; small wx 4.1 fixes; scriptable: more …
(edit) @4763   10 months vondreele cleanup tif import for PIL use - remove commented lines move …
(edit) @4761   10 months toby refinements with no variables or no cycles
(edit) @4760   10 months toby fix zero cycle bug
(edit) @4709   10 months vondreele new (BT mostly) version of HessianLSQ & additions; fix nan problem in …
(edit) @4688   10 months toby correct setting of singular vars in old HessianLSQ
(edit) @4671   11 months vondreele add refinable multiplier for a fixed background; multiplier is now …
(edit) @4614   12 months vondreele provide protection for acosd in RotateRBXYZ & UpdateRBXYZ Add sitesym …
(edit) @4598   13 months vondreele cosmetic changes
(edit) @4595   13 months toby add RB sym axis; implement in RB add; minor RB GUI reorg
(edit) @4583   13 months toby revise graphics & input for Insert Rigid Body
(edit) @4578   13 months toby docs for freezing parameters started + docs cleanup; start scriptable …
(edit) @4560   14 months vondreele fix *.10 error in XScattDen - used in reflectometry & small angle …
(edit) @4553   14 months vondreele reimplement new PeaksUnique? code & make more general. Now finds unique …
(edit) @4547   14 months vondreele AddToNotebook? routine added & implemented for peakfit & charge flipping
(edit) @4542   15 months vondreele revert PeaksUniqure? back to version <#4473 so it properly does sorted …
(edit) @4535   15 months vondreele fix X-label for pink powder patterns revert incomm. mag. str. factor …
(edit) @4533   15 months vondreele fix math error in incomm mag str fctr stuff $ expand equations
(edit) @4526   15 months vondreele fix to incomm. moment display
(edit) @4519   16 months vondreele G2fpaGUI - minor cleanup G2lattice - test on 'T' instead of 'C' so …
(edit) @4514   16 months vondreele remove non gpx entries from recent projects continue work on magnetism
(edit) @4513   16 months vondreele fix problem after setting 1-->2 transformation. A block of code …
(edit) @4491   17 months toby Add VoidMap?; change min/max in ValidatedTextCtrl? to xmin/xmax; new …
(edit) @4489   17 months vondreele further fixup of incommensurate mag moment drawings. Now correct.
(edit) @4488   17 months vondreele another try at incommensurate magnetic SF; fix bug in plotting mag moments.
(edit) @4485   17 months vondreele fix plotting of BNS centered modulated magnetic moment plotting
(edit) @4483   17 months vondreele fix to MagMod? /2 error fix bug in HKLF reflection list
(edit) @4479   17 months toby changes to unique map peaks & plotting after selection
(edit) @4431   17 months toby new code for locating RBs; redo GUI for RB extractor
(edit) @4425   18 months vondreele fix generation of fullrmc pdb file for structures with partial …
(edit) @4421   18 months toby add R.B. extractor; misc doc updates; plt bug after strip Hs; grid …
(edit) @4415   18 months vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4401   19 months vondreele Add texture index & esd to texture results - all 3 different cases. …
(edit) @4324   20 months vondreele revised auto spot finder; set default esdMul = 3 everywhere try …
(edit) @4295   21 months vondreele fix crash on zero cycles (e.g.in a simulation)
(edit) @4291   21 months vondreele new tool in Phase/General? - Compare: compares (P 1 only) structures to …
(edit) @4289   21 months vondreele start on 'Compare' for comparison of bonding polyhedra between phases …
(edit) @4285   21 months vondreele fix assemble molecule - need list not range
(edit) @4222   22 months toby Py3 bug fix
(edit) @4213   23 months toby multiple small changes to allow docs build under 3.x
(edit) @4185   2 years vondreele mag math again
(edit) @4183   2 years vondreele moe mg.
(edit) @4182   2 years vondreele mag. str. fctr. changes
(edit) @4176   2 years vondreele best mag ss sf calc for DyMn6Ge6
(edit) @4165   2 years vondreele fix Dysnomia bug for TOF data - array indexing issue remove unused mag …
(edit) @4152   2 years vondreele more mag. stuff
(edit) @4139   2 years vondreele more mag. str. fctr. stuff
(edit) @4138   2 years vondreele comment out unused MagMod2 (no tau variation) SGGray distinction in …
(edit) @4125   2 years vondreele back to incomm. mag. str. fctr.
(edit) @4073   2 years vondreele minor typos & allow import PDB to read no unit cell dummy PDBs from …
(edit) @4058   2 years vondreele G2math now has "right" stuff for mag. str. fctr. calc.
(edit) @4057   2 years vondreele tweaks of the mag. str. fctr. code
(edit) @4055   2 years vondreele minor changes to incomm. mag. srt. fctr. stuff. Still wrong.
(edit) @4054   2 years vondreele changes to incommensurate magnetism math
(edit) @4025   2 years toby more print filtering
(edit) @4016   2 years vondreele fix problem if magcells True but no list of them (in Unit Cells List) …
(edit) @4014   2 years vondreele fix print bug in fourier map calculation
(edit) @3982   2 years vondreele begin work on MEM interface to Dysnomia Change fourier/cf "Resolution" …
(edit) @3964   2 years vondreele fix RB bug involving zipped lists
(edit) @3961   2 years vondreele set self.tutorialPath = '.\G2tutorial' if others fail. Don't know if …
(edit) @3945   2 years vondreele fix 4D display of contour maps; now properly track with atom modulations
(edit) @3941   2 years vondreele fix peak picking problem - missing Z parameter in instparm file. Now …
(edit) @3913   3 years toby Update Rietveld cycle-by-cycle
(edit) @3900   3 years vondreele cursor now reports position/density on contour slice. Contour control …
(edit) @3896   3 years vondreele enormous speed improvement for contour plot - not dependent on map size
(edit) @3894   3 years vondreele optimize getRhos ~ 10-20% improvement is all I could manage
(edit) @3893   3 years vondreele remove commented lines & "improve" getRhos - more numpy oriented - not …
(edit) @3888   3 years vondreele provide contour plot (not finished yet) on structure drawing
(edit) @3877   3 years vondreele micsf again
(edit) @3867   3 years vondreele modulated mag moments now ok; not sf calc
(edit) @3865   3 years vondreele a new attempt at incommensurate mag. str. fctrs.
(edit) @3864   3 years vondreele incommensurate mgnetic str. fctr. calcs.latest attempt
(edit) @3861   3 years vondreele another try at incomm. mag. str. fctr.
(edit) @3853   3 years vondreele incomm.mag. mods
(edit) @3851   3 years vondreele incommensurate mag. str. fctr. agaiin - now close
(edit) @3850   3 years vondreele replace all 0 with 0. in atom insert or add routines incomm. mag. str …
(edit) @3848   3 years vondreele since id is a python routine which could be useful in debugging, …
(edit) @3837   3 years vondreele more on incomm. mag. str. fctr.
(edit) @3835   3 years vondreele Allow constraints on modulation vector changes to incommensurate mag. …
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