source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @3995   4 years vondreele Add save of indexed peaks to csv file fix neutron bugs in MEM Dysnomia code
(edit) @3994   4 years vondreele clean finish if Dysonmia fails
(edit) @3993   4 years vondreele fix typo in Dysnomia prep of .mem file
(edit) @3991   4 years vondreele process Dysnomia reflection table result saving new Fosq & phase in …
(edit) @3990   4 years vondreele MEM Dysnomia now works but can be uncontrolled. No feedback into …
(edit) @3959   4 years toby Bugs from Ivo: scripting & seq. table plotting; script addition for …
(edit) @3906   4 years toby implement fixed backgound file in Riteveld Fit; show Rietveld & peak …
(edit) @3848   4 years vondreele since id is a python routine which could be useful in debugging, …
(edit) @3778   4 years vondreele correct calculation of FWHM for TOF data & fix the alp values in the …
(edit) @3774   4 years vondreele fix super indexing problem in transposeHKLF fix reflection generation …
(edit) @3712   5 years vondreele add new configuration item: PDF_Rmax maximum radius for G(r) …
(edit) @3565   5 years vondreele G2ctrls: change MultiFloatDialog? to accept bool arguments - maybe …
(edit) @3561   5 years vondreele add Print operators option to SGMessageBox for showing operators on …
(edit) @3500   5 years vondreele undo that mask fix - wrong thing to do.
(edit) @3496   5 years vondreele fix issues with masks & powder patterns remove stray print
(edit) @3444   5 years vondreele fix problem of masked xdata values as limits to linspace for …
(edit) @3435   5 years vondreele make new routine GetSpGrpfromUser? & use it inGeneral & Transform fo …
(edit) @3231   5 years vondreele fix bug in IndexPeaks? display fix import pypowder issue in G2math fix …
(edit) @3164   6 years vondreele fix neutron resonant scattering factor calcs. - neglected constant …
(edit) @3157   6 years vondreele add Lorentzian term 'Z' to CW profile instrument parameters - constant …
(edit) @3136   6 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3070   6 years vondreele implement use of background pattern for PWDR data. Used for plot & …
(edit) @3000   6 years toby make the two frame version the trunk as we hit version 3000
(edit) @2849   6 years vondreele change TOF instrument Calibration weighting
(edit) @2838   6 years vondreele add a bit of printing to LS & show no. of penalty fxns
(edit) @2808   6 years vondreele small fixes to reflectometry calcs. fix Hessian restraint bug - wrong …
(edit) @2802   6 years toby updates for doc build
(edit) @2800   6 years vondreele fix a simulation output format use a couple of wx.CallAfter? to fix …
(edit) @2786   6 years vondreele fix seq REFD results display fix 'Rough' problems
(edit) @2785   6 years vondreele add a fit all option for REFD patterns
(edit) @2783   6 years vondreele include imports/G2rfd_xye.py implement instrument smearing of …
(edit) @2777   6 years vondreele implement import of getPDFx G(R) files NB: these have no matching PWDR …
(edit) @2776   6 years vondreele add a number of materials to Substances.py implement multilayer …
(edit) @2774   6 years vondreele implement MC/SA for reflectometry more image importer speed ups
(edit) @2772   6 years vondreele do some speedups of image tiff readers Modify PlotXY so it sort of …
(edit) @2767   6 years vondreele make clearer H->R & R->H transformation labels implement generic unit …
(edit) @2763   6 years vondreele add plotting of reflectometry model scattering profiles add magnetic …
(edit) @2761   6 years vondreele fix parameter bugs for reflectometry add more substances
(edit) @2758   6 years vondreele implement L-BFGS-B and basinhopping (preliminary) minimizers for …
(edit) @2757   6 years vondreele workable reflectometry fitting by Levenberg-Marquart least squares.
(edit) @2755   6 years vondreele extend Export HKLs for powder data to include most all columns in …
(edit) @2754   6 years vondreele fix "off-by-one" problem in powder profiles; calc missed last point - …
(edit) @2740   6 years vondreele fix issue with optimizing PDFs without Sample Bkg. Finish implementing …
(edit) @2717   6 years vondreele
(edit) @2689   6 years vondreele improve DepCorr? needed dist2/1000 - no rescaling needed - now almost …
(edit) @2688   6 years vondreele sequential PDF peak fitting now implemented
(edit) @2681   6 years vondreele fix missing 'Oblique' problem in G2imgGUI fix inner 2-theta limit …
(edit) @2660   6 years vondreele fix issues with new pdf creation & fully trap missing elements problem …
(edit) @2659   6 years vondreele make lab data (2 x-ray wavelengths) instrument default …
(edit) @2652   6 years vondreele fix problem in fit background when no peaks in peaklist
(edit) @2651   6 years vondreele in peakfit add binsperFWHM calc for dach peak fit with warnings if too …
(edit) @2630   6 years vondreele change '(Running)' to Pause' in auto integrate dialog remove remaining …
(edit) @2614   6 years toby add PDF correction optimizer; fix vdWaals bug after adding element in …
(edit) @2600   6 years vondreele remove comment about mag structures under construction set powder peak …
(edit) @2597   6 years vondreele Increase peak bases to 100*sig - NB:no discernable impact on speed
(edit) @2595   6 years vondreele Add spinner to the Flat Bkg correction for PDF
(edit) @2582   6 years vondreele fix issue with Make PDF & 11BM data - 'formula' found but not expected …
(edit) @2567   6 years vondreele fix to export CIF sym. op. problem use ValidatedTxtctrl? for all values …
(edit) @2561   6 years vondreele add Rmax to PDF Controls; default = 100.; will not be exact PDF always …
(edit) @2546   7 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2522   7 years vondreele Do Ivo's changes & some more work on mag derivatives.
(edit) @2519   7 years vondreele bug fix in PDF calculations add option to suppress G(0) ringing in PDF
(edit) @2493   7 years vondreele add display of phase weight fraction to DData tab
(edit) @2481   7 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2473   7 years vondreele work on magnetic structures - import from EXP, plotting, LS refine …
(edit) @2419   7 years vondreele Add use of PWDR limits for PDF calculations improve duplicate peak …
(edit) @2412   7 years vondreele fixes to PDF stuff
(edit) @2361   7 years vondreele fix Debye scattering background fxns. & derivatives.
(edit) @2357   7 years vondreele remove import .Pnn file cleanup CalcRDF
(edit) @2356   7 years vondreele revision to RDF calculation/plot
(edit) @2355   7 years vondreele fix plot bug add RDF calc - in progress add background correction to pdf
(edit) @2334   7 years vondreele fix mask array issue with si.interp1d in scipy 17.0+; use ma.getdata …
(edit) @2239   7 years vondreele catch an id=0 bug in InvokeTreeItem? divide simulated intensity for …
(edit) @2229   7 years vondreele Add Atom Rotate option
(edit) @2206   7 years vondreele find errors in stacking fortran - replace both binwin directories …
(edit) @2197   7 years vondreele replace pyd files for binwin2.7 & binwin64-2.7 implement new pyGetSpc …
(edit) @2195   7 years vondreele remove selected area image multiplier - not necessary fix image …
(edit) @2194   7 years toby make pydiffax optional
(edit) @2192   7 years vondreele fix bug in absorption correction in image integration
(edit) @2191   7 years vondreele reduce printing from DIFFaX routines - new fortran binaries fix bug in …
(edit) @2190   7 years vondreele fix g77/gfortran problem with DIFFaX by putting use of GET_G into …
(edit) @2189   7 years vondreele comment out import pydiffax since g77 version woun't compile (argh)
(edit) @2187   7 years vondreele Modify the Cite please banners to add small angle & DIFFaX references …
(edit) @2184   7 years vondreele fix problems in adding atoms, etc for 'faulted' phases in the regular …
(edit) @2183   7 years vondreele fix General - atomic wt. now updated on isotope change add new …
(edit) @2182   7 years vondreele change selected area diffr multiplier to be pwrs of 2 change layer …
(edit) @2175   7 years vondreele modify DIFFaXDialog - more parameters add selected are plot as a pylab plot
(edit) @2174   7 years vondreele fix image integrate and integrate all with dark & background images …
(edit) @2172   7 years vondreele add new dialog for DIFFaX controls (now empty) fix layer pair plotting …
(edit) @2170   7 years vondreele fix isotope problem for atyoms with no "Nat. Abund." add scale & …
(edit) @2167   7 years vondreele clean up of stacking fault stuff
(edit) @2166   7 years vondreele add GetMeanWave? to G2math to return Ka-bar more work on Stacking …
(edit) @2132   7 years vondreele more rationalization of FWHM calculations
(edit) @2129   7 years vondreele revisions to FWHM calculations - some math errors fixed implement …
(edit) @2049   8 years toby Fix Todd's peakfit crash
(edit) @2023   8 years vondreele fix zero sig problem in iparm calibration
(edit) @2022   8 years vondreele fixes to TOF powder indexing & incommensurate structures
(edit) @2009   8 years vondreele remove 4Dfourier menu from Wave Data page (best done from General …
(edit) @1911   8 years toby add new tutorial & cleanup
(edit) @1898   8 years vondreele new constraint option - constrain atom variables as a set; constrain …
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