source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @2808   5 years vondreele small fixes to reflectometry calcs. fix Hessian restraint bug - wrong …
(edit) @2802   5 years toby updates for doc build
(edit) @2800   5 years vondreele fix a simulation output format use a couple of wx.CallAfter? to fix …
(edit) @2786   5 years vondreele fix seq REFD results display fix 'Rough' problems
(edit) @2785   5 years vondreele add a fit all option for REFD patterns
(edit) @2783   5 years vondreele include imports/G2rfd_xye.py implement instrument smearing of …
(edit) @2777   5 years vondreele implement import of getPDFx G(R) files NB: these have no matching PWDR …
(edit) @2776   5 years vondreele add a number of materials to Substances.py implement multilayer …
(edit) @2774   5 years vondreele implement MC/SA for reflectometry more image importer speed ups
(edit) @2772   5 years vondreele do some speedups of image tiff readers Modify PlotXY so it sort of …
(edit) @2767   5 years vondreele make clearer H->R & R->H transformation labels implement generic unit …
(edit) @2763   5 years vondreele add plotting of reflectometry model scattering profiles add magnetic …
(edit) @2761   5 years vondreele fix parameter bugs for reflectometry add more substances
(edit) @2758   5 years vondreele implement L-BFGS-B and basinhopping (preliminary) minimizers for …
(edit) @2757   5 years vondreele workable reflectometry fitting by Levenberg-Marquart least squares.
(edit) @2755   5 years vondreele extend Export HKLs for powder data to include most all columns in …
(edit) @2754   5 years vondreele fix "off-by-one" problem in powder profiles; calc missed last point - …
(edit) @2740   5 years vondreele fix issue with optimizing PDFs without Sample Bkg. Finish implementing …
(edit) @2717   5 years vondreele
(edit) @2689   5 years vondreele improve DepCorr? needed dist2/1000 - no rescaling needed - now almost …
(edit) @2688   5 years vondreele sequential PDF peak fitting now implemented
(edit) @2681   5 years vondreele fix missing 'Oblique' problem in G2imgGUI fix inner 2-theta limit …
(edit) @2660   5 years vondreele fix issues with new pdf creation & fully trap missing elements problem …
(edit) @2659   5 years vondreele make lab data (2 x-ray wavelengths) instrument default …
(edit) @2652   5 years vondreele fix problem in fit background when no peaks in peaklist
(edit) @2651   5 years vondreele in peakfit add binsperFWHM calc for dach peak fit with warnings if too …
(edit) @2630   5 years vondreele change '(Running)' to Pause' in auto integrate dialog remove remaining …
(edit) @2614   5 years toby add PDF correction optimizer; fix vdWaals bug after adding element in …
(edit) @2600   5 years vondreele remove comment about mag structures under construction set powder peak …
(edit) @2597   5 years vondreele Increase peak bases to 100*sig - NB:no discernable impact on speed
(edit) @2595   5 years vondreele Add spinner to the Flat Bkg correction for PDF
(edit) @2582   5 years vondreele fix issue with Make PDF & 11BM data - 'formula' found but not expected …
(edit) @2567   5 years vondreele fix to export CIF sym. op. problem use ValidatedTxtctrl? for all values …
(edit) @2561   5 years vondreele add Rmax to PDF Controls; default = 100.; will not be exact PDF always …
(edit) @2546   5 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2522   5 years vondreele Do Ivo's changes & some more work on mag derivatives.
(edit) @2519   5 years vondreele bug fix in PDF calculations add option to suppress G(0) ringing in PDF
(edit) @2493   5 years vondreele add display of phase weight fraction to DData tab
(edit) @2481   5 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2473   5 years vondreele work on magnetic structures - import from EXP, plotting, LS refine …
(edit) @2419   5 years vondreele Add use of PWDR limits for PDF calculations improve duplicate peak …
(edit) @2412   5 years vondreele fixes to PDF stuff
(edit) @2361   5 years vondreele fix Debye scattering background fxns. & derivatives.
(edit) @2357   5 years vondreele remove import .Pnn file cleanup CalcRDF
(edit) @2356   5 years vondreele revision to RDF calculation/plot
(edit) @2355   5 years vondreele fix plot bug add RDF calc - in progress add background correction to pdf
(edit) @2334   5 years vondreele fix mask array issue with si.interp1d in scipy 17.0+; use ma.getdata …
(edit) @2239   6 years vondreele catch an id=0 bug in InvokeTreeItem? divide simulated intensity for …
(edit) @2229   6 years vondreele Add Atom Rotate option
(edit) @2206   6 years vondreele find errors in stacking fortran - replace both binwin directories …
(edit) @2197   6 years vondreele replace pyd files for binwin2.7 & binwin64-2.7 implement new pyGetSpc …
(edit) @2195   6 years vondreele remove selected area image multiplier - not necessary fix image …
(edit) @2194   6 years toby make pydiffax optional
(edit) @2192   6 years vondreele fix bug in absorption correction in image integration
(edit) @2191   6 years vondreele reduce printing from DIFFaX routines - new fortran binaries fix bug in …
(edit) @2190   6 years vondreele fix g77/gfortran problem with DIFFaX by putting use of GET_G into …
(edit) @2189   6 years vondreele comment out import pydiffax since g77 version woun't compile (argh)
(edit) @2187   6 years vondreele Modify the Cite please banners to add small angle & DIFFaX references …
(edit) @2184   6 years vondreele fix problems in adding atoms, etc for 'faulted' phases in the regular …
(edit) @2183   6 years vondreele fix General - atomic wt. now updated on isotope change add new …
(edit) @2182   6 years vondreele change selected area diffr multiplier to be pwrs of 2 change layer …
(edit) @2175   6 years vondreele modify DIFFaXDialog - more parameters add selected are plot as a pylab plot
(edit) @2174   6 years vondreele fix image integrate and integrate all with dark & background images …
(edit) @2172   6 years vondreele add new dialog for DIFFaX controls (now empty) fix layer pair plotting …
(edit) @2170   6 years vondreele fix isotope problem for atyoms with no "Nat. Abund." add scale & …
(edit) @2167   6 years vondreele clean up of stacking fault stuff
(edit) @2166   6 years vondreele add GetMeanWave? to G2math to return Ka-bar more work on Stacking …
(edit) @2132   6 years vondreele more rationalization of FWHM calculations
(edit) @2129   6 years vondreele revisions to FWHM calculations - some math errors fixed implement …
(edit) @2049   6 years toby Fix Todd's peakfit crash
(edit) @2023   6 years vondreele fix zero sig problem in iparm calibration
(edit) @2022   6 years vondreele fixes to TOF powder indexing & incommensurate structures
(edit) @2009   6 years vondreele remove 4Dfourier menu from Wave Data page (best done from General …
(edit) @1911   6 years toby add new tutorial & cleanup
(edit) @1898   6 years vondreele new constraint option - constrain atom variables as a set; constrain …
(edit) @1893   6 years toby fix background fitting by interpolation
(edit) @1889   6 years toby Add fixed background points; animate dragging points and lines; add …
(edit) @1878   6 years vondreele refactor DDataGUI - mostly move event routines to be inside respective …
(edit) @1874   6 years vondreele minor formatting change for TOF peak fitting fix powder extinction & …
(edit) @1759   7 years vondreele add two new background functions - power series in Q2 & 1/Q2 - from …
(edit) @1682   7 years vondreele do sums of Bragg intensity, and background terms put results into .lst file
(edit) @1662   7 years vondreele change weighting in diffractometer constant calibration to include d*2 …
(edit) @1652   7 years vondreele add .gsa to default GSAS powder file extensions floors (0.0001) for …
(edit) @1637   7 years vondreele fixes to peak indexing routines; new Inst argument for getHKLpeak …
(edit) @1594   7 years vondreele begin Pawley refinement stuff for incommensurate structures Pawley SS …
(edit) @1578   7 years vondreele add wx.Yield in RefineBox? refactor indexing for normal & superlattice …
(edit) @1572   7 years vondreele complete SS indexing, apply hklm extinction rules cleanup indexing, …
(edit) @1571   7 years vondreele fix typos in small angle tutorials add menu with copy & reset to …
(edit) @1551   7 years vondreele fixes to calibration
(edit) @1515   7 years vondreele allow '#' comments in GSAS iparm files. add class G2ColumnIDDialog for …
(edit) @1496   7 years vondreele Add sequential peak fitting. Change Back:n to Back;n for background …
(edit) @1493   7 years vondreele set move=True for GenAtom? call for FillUnitCell? show bin width in …
(edit) @1484   7 years vondreele change lower limit of LGmix to 0 from 0.1 - recompile Win-32 & Win-64 …
(edit) @1474   7 years vondreele 1st MC/SA tutorial various MC/SA fixes fix to background peak fitting …
(edit) @1464   7 years vondreele change sig-q & beta-q functionality to be 1/d2 - seems to work better
(edit) @1462   7 years vondreele add sig-2 to TOF profile coeff. new d-spacing plot option
(edit) @1459   7 years vondreele add instrument parameters (flight path & detector 2-theta) needed for …
(edit) @1443   7 years vondreele add calibration of lam, difC, etc. from index peak positions new …
(edit) @1439   7 years vondreele add difB as a term in d3 for TOF - trial a patch for old files for …
(edit) @1415   7 years vondreele fixed errors in G2strIO: missing exclude of 'Source' for Iparm I/O …
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