source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @2717   8 years vondreele
(edit) @2689   8 years vondreele improve DepCorr? needed dist2/1000 - no rescaling needed - now almost …
(edit) @2688   8 years vondreele sequential PDF peak fitting now implemented
(edit) @2681   8 years vondreele fix missing 'Oblique' problem in G2imgGUI fix inner 2-theta limit …
(edit) @2660   8 years vondreele fix issues with new pdf creation & fully trap missing elements problem …
(edit) @2659   8 years vondreele make lab data (2 x-ray wavelengths) instrument default …
(edit) @2652   8 years vondreele fix problem in fit background when no peaks in peaklist
(edit) @2651   8 years vondreele in peakfit add binsperFWHM calc for dach peak fit with warnings if too …
(edit) @2630   8 years vondreele change '(Running)' to Pause' in auto integrate dialog remove remaining …
(edit) @2614   8 years toby add PDF correction optimizer; fix vdWaals bug after adding element in …
(edit) @2600   8 years vondreele remove comment about mag structures under construction set powder peak …
(edit) @2597   8 years vondreele Increase peak bases to 100*sig - NB:no discernable impact on speed
(edit) @2595   8 years vondreele Add spinner to the Flat Bkg correction for PDF
(edit) @2582   8 years vondreele fix issue with Make PDF & 11BM data - 'formula' found but not expected …
(edit) @2567   9 years vondreele fix to export CIF sym. op. problem use ValidatedTxtctrl? for all values …
(edit) @2561   9 years vondreele add Rmax to PDF Controls; default = 100.; will not be exact PDF always …
(edit) @2546   9 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2522   9 years vondreele Do Ivo's changes & some more work on mag derivatives.
(edit) @2519   9 years vondreele bug fix in PDF calculations add option to suppress G(0) ringing in PDF
(edit) @2493   9 years vondreele add display of phase weight fraction to DData tab
(edit) @2481   9 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2473   9 years vondreele work on magnetic structures - import from EXP, plotting, LS refine …
(edit) @2419   9 years vondreele Add use of PWDR limits for PDF calculations improve duplicate peak …
(edit) @2412   9 years vondreele fixes to PDF stuff
(edit) @2361   9 years vondreele fix Debye scattering background fxns. & derivatives.
(edit) @2357   9 years vondreele remove import .Pnn file cleanup CalcRDF
(edit) @2356   9 years vondreele revision to RDF calculation/plot
(edit) @2355   9 years vondreele fix plot bug add RDF calc - in progress add background correction to pdf
(edit) @2334   9 years vondreele fix mask array issue with si.interp1d in scipy 17.0+; use ma.getdata …
(edit) @2239   9 years vondreele catch an id=0 bug in InvokeTreeItem? divide simulated intensity for …
(edit) @2229   9 years vondreele Add Atom Rotate option
(edit) @2206   9 years vondreele find errors in stacking fortran - replace both binwin directories …
(edit) @2197   9 years vondreele replace pyd files for binwin2.7 & binwin64-2.7 implement new pyGetSpc …
(edit) @2195   9 years vondreele remove selected area image multiplier - not necessary fix image …
(edit) @2194   9 years toby make pydiffax optional
(edit) @2192   9 years vondreele fix bug in absorption correction in image integration
(edit) @2191   9 years vondreele reduce printing from DIFFaX routines - new fortran binaries fix bug in …
(edit) @2190   9 years vondreele fix g77/gfortran problem with DIFFaX by putting use of GET_G into …
(edit) @2189   9 years vondreele comment out import pydiffax since g77 version woun't compile (argh)
(edit) @2187   9 years vondreele Modify the Cite please banners to add small angle & DIFFaX references …
(edit) @2184   9 years vondreele fix problems in adding atoms, etc for 'faulted' phases in the regular …
(edit) @2183   9 years vondreele fix General - atomic wt. now updated on isotope change add new …
(edit) @2182   9 years vondreele change selected area diffr multiplier to be pwrs of 2 change layer …
(edit) @2175   9 years vondreele modify DIFFaXDialog - more parameters add selected are plot as a pylab plot
(edit) @2174   9 years vondreele fix image integrate and integrate all with dark & background images …
(edit) @2172   9 years vondreele add new dialog for DIFFaX controls (now empty) fix layer pair plotting …
(edit) @2170   9 years vondreele fix isotope problem for atyoms with no "Nat. Abund." add scale & …
(edit) @2167   9 years vondreele clean up of stacking fault stuff
(edit) @2166   9 years vondreele add GetMeanWave? to G2math to return Ka-bar more work on Stacking …
(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) @2049   10 years toby Fix Todd's peakfit crash
(edit) @2023   10 years vondreele fix zero sig problem in iparm calibration
(edit) @2022   10 years vondreele fixes to TOF powder indexing & incommensurate structures
(edit) @2009   10 years vondreele remove 4Dfourier menu from Wave Data page (best done from General …
(edit) @1911   10 years toby add new tutorial & cleanup
(edit) @1898   10 years vondreele new constraint option - constrain atom variables as a set; constrain …
(edit) @1893   10 years toby fix background fitting by interpolation
(edit) @1889   10 years toby Add fixed background points; animate dragging points and lines; add …
(edit) @1878   10 years vondreele refactor DDataGUI - mostly move event routines to be inside respective …
(edit) @1874   10 years vondreele minor formatting change for TOF peak fitting fix powder extinction & …
(edit) @1759   10 years vondreele add two new background functions - power series in Q2 & 1/Q2 - from …
(edit) @1682   10 years vondreele do sums of Bragg intensity, and background terms put results into .lst file
(edit) @1662   10 years vondreele change weighting in diffractometer constant calibration to include d*2 …
(edit) @1652   10 years vondreele add .gsa to default GSAS powder file extensions floors (0.0001) for …
(edit) @1637   10 years vondreele fixes to peak indexing routines; new Inst argument for getHKLpeak …
(edit) @1594   11 years vondreele begin Pawley refinement stuff for incommensurate structures Pawley SS …
(edit) @1578   11 years vondreele add wx.Yield in RefineBox? refactor indexing for normal & superlattice …
(edit) @1572   11 years vondreele complete SS indexing, apply hklm extinction rules cleanup indexing, …
(edit) @1571   11 years vondreele fix typos in small angle tutorials add menu with copy & reset to …
(edit) @1551   11 years vondreele fixes to calibration
(edit) @1515   11 years vondreele allow '#' comments in GSAS iparm files. add class G2ColumnIDDialog for …
(edit) @1496   11 years vondreele Add sequential peak fitting. Change Back:n to Back;n for background …
(edit) @1493   11 years vondreele set move=True for GenAtom? call for FillUnitCell? show bin width in …
(edit) @1484   11 years vondreele change lower limit of LGmix to 0 from 0.1 - recompile Win-32 & Win-64 …
(edit) @1474   11 years vondreele 1st MC/SA tutorial various MC/SA fixes fix to background peak fitting …
(edit) @1464   11 years vondreele change sig-q & beta-q functionality to be 1/d2 - seems to work better
(edit) @1462   11 years vondreele add sig-2 to TOF profile coeff. new d-spacing plot option
(edit) @1459   11 years vondreele add instrument parameters (flight path & detector 2-theta) needed for …
(edit) @1443   11 years vondreele add calibration of lam, difC, etc. from index peak positions new …
(edit) @1439   11 years vondreele add difB as a term in d3 for TOF - trial a patch for old files for …
(edit) @1415   11 years vondreele fixed errors in G2strIO: missing exclude of 'Source' for Iparm I/O …
(edit) @1412   11 years vondreele fix theta vs 2-theta error in peak fitting; gave wrong sig,gam vs …
(edit) @1411   11 years vondreele remove unused reference to z-matrix RBs noted in comment about …
(edit) @1373   11 years toby minor source documention fixes
(edit) @1277   11 years vondreele 1st working SASD fit version. Implement UnDo? option for SASD fitting.
(edit) @1274   11 years vondreele implement Bragg peaks in SASD - required new fortran routines …
(edit) @1248   11 years vondreele add setscale for SASD data don't square the 1/cos(2-theta) correction …
(edit) @1217   11 years vondreele add reading of CheMin? tif & png files continue work on small angle stuff
(edit) @1186   11 years vondreele fix esd calc in image calib & strain refine put in Dcalc for strain = …
(edit) @1176   11 years vondreele add a bit of Doc to surface roughness remove deselect tree line - …
(edit) @1175   11 years vondreele add surface roughness (Surotti model) to Bragg-Brentano sample …
(edit) @1174   11 years vondreele correct image integration for sample absorption - cylinders only for now
(edit) @1131   12 years vondreele fix to read Chess A2 tiff files add polarization correction to SASD …
(edit) @1073   12 years vondreele change chebyschev background fxn to match what is in old GSAS. Much …
(edit) @1009   12 years vondreele auto peak search for TOF - no duplicates either small amendment to …
(edit) @998   12 years vondreele make widths correct in Export HKLs from PWD data
(edit) @997   12 years vondreele implement export of hkl files extracted from powder data
(edit) @945   12 years vondreele some mods for POWGEN data for single peak fitting unify profile parm …
(edit) @939   12 years toby fix & cleanup unit tests; add/change doc strings for sphinx; add all …
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