source: trunk/GSASIImath.py

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Diff Rev Age Author Log Message
(edit) @4222   5 years toby Py3 bug fix
(edit) @4213   5 years toby multiple small changes to allow docs build under 3.x
(edit) @4185   6 years vondreele mag math again
(edit) @4183   6 years vondreele moe mg.
(edit) @4182   6 years vondreele mag. str. fctr. changes
(edit) @4176   6 years vondreele best mag ss sf calc for DyMn6Ge6
(edit) @4165   6 years vondreele fix Dysnomia bug for TOF data - array indexing issue remove unused mag …
(edit) @4152   6 years vondreele more mag. stuff
(edit) @4139   6 years vondreele more mag. str. fctr. stuff
(edit) @4138   6 years vondreele comment out unused MagMod2 (no tau variation) SGGray distinction in …
(edit) @4125   6 years vondreele back to incomm. mag. str. fctr.
(edit) @4073   6 years vondreele minor typos & allow import PDB to read no unit cell dummy PDBs from …
(edit) @4058   6 years vondreele G2math now has "right" stuff for mag. str. fctr. calc.
(edit) @4057   6 years vondreele tweaks of the mag. str. fctr. code
(edit) @4055   6 years vondreele minor changes to incomm. mag. srt. fctr. stuff. Still wrong.
(edit) @4054   6 years vondreele changes to incommensurate magnetism math
(edit) @4025   6 years toby more print filtering
(edit) @4016   6 years vondreele fix problem if magcells True but no list of them (in Unit Cells List) …
(edit) @4014   6 years vondreele fix print bug in fourier map calculation
(edit) @3982   6 years vondreele begin work on MEM interface to Dysnomia Change fourier/cf "Resolution" …
(edit) @3964   6 years vondreele fix RB bug involving zipped lists
(edit) @3961   6 years vondreele set self.tutorialPath = '.\G2tutorial' if others fail. Don't know if …
(edit) @3945   6 years vondreele fix 4D display of contour maps; now properly track with atom modulations
(edit) @3941   6 years vondreele fix peak picking problem - missing Z parameter in instparm file. Now …
(edit) @3913   6 years toby Update Rietveld cycle-by-cycle
(edit) @3900   6 years vondreele cursor now reports position/density on contour slice. Contour control …
(edit) @3896   6 years vondreele enormous speed improvement for contour plot - not dependent on map size
(edit) @3894   6 years vondreele optimize getRhos ~ 10-20% improvement is all I could manage
(edit) @3893   6 years vondreele remove commented lines & "improve" getRhos - more numpy oriented - not …
(edit) @3888   6 years vondreele provide contour plot (not finished yet) on structure drawing
(edit) @3877   6 years vondreele micsf again
(edit) @3867   6 years vondreele modulated mag moments now ok; not sf calc
(edit) @3865   6 years vondreele a new attempt at incommensurate mag. str. fctrs.
(edit) @3864   6 years vondreele incommensurate mgnetic str. fctr. calcs.latest attempt
(edit) @3861   6 years vondreele another try at incomm. mag. str. fctr.
(edit) @3853   6 years vondreele incomm.mag. mods
(edit) @3851   6 years vondreele incommensurate mag. str. fctr. agaiin - now close
(edit) @3850   6 years vondreele replace all 0 with 0. in atom insert or add routines incomm. mag. str …
(edit) @3848   6 years vondreele since id is a python routine which could be useful in debugging, …
(edit) @3837   6 years vondreele more on incomm. mag. str. fctr.
(edit) @3835   6 years vondreele Allow constraints on modulation vector changes to incommensurate mag. …
(edit) @3821   6 years vondreele more changes for incommensurate mag str fctr remove GUI update after …
(edit) @3818   6 years vondreele implement sqrt(I) plots for multiplots & contour plots - key 's' to …
(edit) @3808   6 years vondreele latest attempt at incommensurate mag str fctr & some cleanup of dead ends
(edit) @3777   6 years vondreele fix wx.SAVE --> wx.FD_SAVE bug work on incommensurate magnetic …
(edit) @3774   6 years vondreele fix super indexing problem in transposeHKLF fix reflection generation …
(edit) @3768   6 years vondreele name fix for single crystal 1D plots remove ZigZag? & Block from …
(edit) @3759   6 years vondreele add fullIntegrate = True to configuration stuff add input control for …
(edit) @3754   6 years vondreele begin work on incommensurate mag. structure factors fix problem of …
(edit) @3738   7 years vondreele fix mag form factor table so Ce & Ce+2 are both seen. Comment section …
(edit) @3675   7 years vondreele 5 spaces for d-spacing in exported cif files - per Jim Kaduk's request …
(edit) @3603   7 years vondreele small mods to SVD stuff
(edit) @3577   7 years vondreele delete MAXMAGN - not using it any more fix (maybe) mag constraints; …
(edit) @3568   7 years vondreele finish interface with k-SUBGROUPSMAG output - selection of space group …
(edit) @3434   7 years vondreele working magnetic extinction check routine w. reference & comments - works
(edit) @3423   7 years vondreele fix chemical composition restraint. Wasn't updating with new fracs …
(edit) @3329   7 years vondreele fix 2 integer divide errors in the Omit map routine fix error …
(edit) @3318   7 years vondreele fix problem with GenAtm? - now has spin flip in result.
(edit) @3287   7 years vondreele fix atom transformation issues in modulation drawings.
(edit) @3285   7 years vondreele start on symmetry constraints for magnetic modulations add error …
(edit) @3282   7 years vondreele proper handling of gray group supersymmetry symbols, fix special …
(edit) @3278   7 years vondreele undo move to unit cell before modulation fix (again) General tab display
(edit) @3268   7 years vondreele begin work on incommensurate mag SF calcs. fix problem with fade calc. …
(edit) @3266   7 years vondreele change modulated wave type assignments so one for each kind of wave …
(edit) @3261   7 years vondreele implement import of mcif with Crenel site fraction functions
(edit) @3259   7 years vondreele modulated mag moment fix
(edit) @3257   7 years vondreele fixes to incommensurate space group symbol handling
(edit) @3254   7 years vondreele fix XsSave? names problem (G2IO) try to get ProgressBar? box to stay on …
(edit) @3247   7 years vondreele implement pick of protein validation bar - new view point on structure …
(edit) @3243   7 years vondreele G2ctrlGUI: comment about PyGridTableBase? - python 3? move VALIDPROTEIN …
(edit) @3241   7 years vondreele Add Nobs to print from Hessian LS fix bug in setting global TLS …
(edit) @3231   7 years vondreele fix bug in IndexPeaks? display fix import pypowder issue in G2math fix …
(edit) @3219   7 years vondreele fix import mag commensurate structures - all drawn correctly now …
(edit) @3215   7 years vondreele mag incommensurate stuff
(edit) @3208   7 years vondreele fix transformation bug abc -> abc* needed transform of matrix - …
(edit) @3187   7 years toby misc docs cleanups; add 1-ID metadata reader & new config variable
(edit) @3164   8 years vondreele fix neutron resonant scattering factor calcs. - neglected constant …
(edit) @3157   8 years vondreele add Lorentzian term 'Z' to CW profile instrument parameters - constant …
(edit) @3136   8 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3103   8 years vondreele show seq. result in structure drawing - steps thru histograms changing …
(edit) @3099   8 years vondreele fixes to protein validation code
(edit) @3097   8 years vondreele fix origin shift transformation & vec,matrix, vec transformations; now …
(edit) @3095   8 years vondreele add new confit parm: Show_timing enable editing of the Use column in …
(edit) @3079   8 years vondreele implement rigid body reference vectors
(edit) @3048   8 years vondreele remove item from config_example.py fix bug in FindAtomsDraw? implement …
(edit) @3045   8 years vondreele plot both protein vlidators (#2 still in erroe) remove config value …
(edit) @3044   8 years vondreele remove local basinhopping
(edit) @3043   8 years vondreele comment block blunder fixed
(edit) @3042   8 years vondreele add scipy license to basinhopping MCSA plot bug fix
(edit) @3033   8 years vondreele fixes to protein validate, "old" works; not "old" close but not perfect
(edit) @3030   8 years vondreele make protein validation work with old (works) and new (doesn't work) …
(edit) @3029   8 years vondreele implement correctly errat for protein validation; erratv2 not right
(edit) @3003   8 years vondreele more development of protein validation - still not correct substitute …
(edit) @3000   8 years toby make the two frame version the trunk as we hit version 3000
(edit) @2871   8 years vondreele change ContourColor? default back to Paired even if it is 12 color …
(edit) @2863   8 years vondreele extend contour color selection to include reversed ones (doubles the …
(edit) @2860   8 years vondreele a bit more of protein validation
(edit) @2859   8 years vondreele partial implementation of protein check function - not done yet
(edit) @2858   8 years vondreele fix Pawley restraint problem force skip of disordered residues in pdb …
(edit) @2854   8 years vondreele implement Hessian SVD refinement option (no Levenberg-Marquardt). …
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