source: trunk/GSASIImath.py

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Diff Rev Age Author Log Message
(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). …
(edit) @2853   8 years vondreele remove a 'exposed' test print statement add a print of SVD zeros …
(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) @2840   8 years vondreele fix PDB importer & reimport atoms rework RB GUI - now shows just one …
(edit) @2839   8 years vondreele fix numpy divide issues inquaternions
(edit) @2838   8 years vondreele add a bit of printing to LS & show no. of penalty fxns
(edit) @2775   8 years toby make autoint polltime adjustable
(edit) @2764   8 years toby formatting changes for docs; add debug to conf.py
(edit) @2755   8 years vondreele extend Export HKLs for powder data to include most all columns in …
(edit) @2571   8 years vondreele fix to charge flipping - a new numpy problem
(edit) @2546   9 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2544   9 years vondreele major cleanup of unused variables, etc.
(edit) @2522   9 years vondreele Do Ivo's changes & some more work on mag derivatives.
(edit) @2466   9 years vondreele implement user entered starting Marquardt lambda value (order of …
(edit) @2448   9 years vondreele fix error in getCellEsd - bad v*mat*v inner product. Cell esds now OK
(edit) @2330   9 years vondreele angle esds now calculated for seq tables
(edit) @2329   9 years vondreele sequential table distance & angle now OK, esds for distance OK, non …
(edit) @2328   9 years vondreele seq dist table entries & plot now have sus computed from v-cov matrix
(edit) @2327   9 years vondreele dist & angles now work for seq results table; esds are fake
(edit) @2326   9 years vondreele add more to angle calc
(edit) @2321   9 years vondreele start on CalcDistSig? & AddAngleDialog? from tablet
(edit) @2319   9 years vondreele remove stray print & add \n to Dist argument for better column heading …
(edit) @2318   9 years vondreele Add atom-atom distance to seq results table - needs debugging
(edit) @2314   9 years vondreele change Levenberg/Marquardt? lambda max to 103 from 105 (it was …
(edit) @2313   9 years toby remove unused pylab reference
(edit) @2311   9 years vondreele add tracking of 5 user selected reflection phases during charge …
(edit) @2301   9 years vondreele add FindAllNeighbors? to G2math for finding all symm equiv neighbors …
(edit) @2275   9 years vondreele add warning for high Levenberg-Marquardt lambda.
(edit) @2166   9 years vondreele add GetMeanWave? to G2math to return Ka-bar more work on Stacking …
(edit) @2154   9 years vondreele remove range restriction on LGmix - inhibited doing refinements do …
(edit) @2132   9 years vondreele more rationalization of FWHM calculations
(edit) @2129   9 years vondreele revisions to FWHM calculations - some math errors fixed implement …
(edit) @2115   9 years vondreele remove im from SStructureFactor arguments (always = 1 & not needed) …
(edit) @2110   9 years vondreele add menu item for global setting of wave vary parameters - TBD split …
(edit) @2089   9 years vondreele fix mod vector derivs work on ZigZag/Block? derivs - seem ok on value & …
(edit) @2084   9 years vondreele fix bug in TOF iparm reading remove extraneous code in G2imgGUI …
(edit) @2080   10 years vondreele revert on dmin for 4D charge flip
(edit) @2079   10 years vondreele new importer for hk6 files from 15ID
(edit) @2077   10 years vondreele refactor wave data display to do one atom at a time instead of a long GUI
(edit) @2075   10 years vondreele explicit plot destroy when GSAS2 closes work on scrolling on phase …
(edit) @2074   10 years vondreele miscount fix to Block modulation fxn
(edit) @2073   10 years vondreele numeric derivatives for ZigZag/Block? waves
(edit) @2072   10 years vondreele replace local codes with routines for ZgZag/Block? wave calcs.
(edit) @2070   10 years vondreele remove extraneous argument from G2mth.posFourier work on ZigZag/Block? …
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