source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @1898   7 years vondreele new constraint option - constrain atom variables as a set; constrain …
(edit) @1893   7 years toby fix background fitting by interpolation
(edit) @1889   7 years toby Add fixed background points; animate dragging points and lines; add …
(edit) @1878   7 years vondreele refactor DDataGUI - mostly move event routines to be inside respective …
(edit) @1874   7 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   8 years vondreele add calibration of lam, difC, etc. from index peak positions new …
(edit) @1439   8 years vondreele add difB as a term in d3 for TOF - trial a patch for old files for …
(edit) @1415   8 years vondreele fixed errors in G2strIO: missing exclude of 'Source' for Iparm I/O …
(edit) @1412   8 years vondreele fix theta vs 2-theta error in peak fitting; gave wrong sig,gam vs …
(edit) @1411   8 years vondreele remove unused reference to z-matrix RBs noted in comment about …
(edit) @1373   8 years toby minor source documention fixes
(edit) @1277   8 years vondreele 1st working SASD fit version. Implement UnDo? option for SASD fitting.
(edit) @1274   8 years vondreele implement Bragg peaks in SASD - required new fortran routines …
(edit) @1248   8 years vondreele add setscale for SASD data don't square the 1/cos(2-theta) correction …
(edit) @1217   8 years vondreele add reading of CheMin? tif & png files continue work on small angle stuff
(edit) @1186   8 years vondreele fix esd calc in image calib & strain refine put in Dcalc for strain = …
(edit) @1176   8 years vondreele add a bit of Doc to surface roughness remove deselect tree line - …
(edit) @1175   8 years vondreele add surface roughness (Surotti model) to Bragg-Brentano sample …
(edit) @1174   8 years vondreele correct image integration for sample absorption - cylinders only for now
(edit) @1131   8 years vondreele fix to read Chess A2 tiff files add polarization correction to SASD …
(edit) @1073   8 years vondreele change chebyschev background fxn to match what is in old GSAS. Much …
(edit) @1009   9 years vondreele auto peak search for TOF - no duplicates either small amendment to …
(edit) @998   9 years vondreele make widths correct in Export HKLs from PWD data
(edit) @997   9 years vondreele implement export of hkl files extracted from powder data
(edit) @945   9 years vondreele some mods for POWGEN data for single peak fitting unify profile parm …
(edit) @939   9 years toby fix & cleanup unit tests; add/change doc strings for sphinx; add all …
(edit) @808   9 years vondreele Add Babinet modification to form factors - works OK Use atom Ids for …
(edit) @803   9 years vondreele GSASIImath.py: map search gives mag in name, & change a looping form …
(edit) @801   9 years vondreele fix TOF peak fitting - needed cw*derivs
(edit) @798   9 years vondreele more peak fitting work including TOF
(edit) @797   9 years vondreele some fixes to TOF stuff some fixes to SXC stuff
(edit) @796   9 years vondreele revise instrument parameters (again); now two dictionaries revise key …
(edit) @795   9 years vondreele implement TOF input, peak search & fitting auto peak search convert …
(edit) @794   9 years vondreele still more iparm fixes - maybe that's all of them?
(edit) @762   9 years toby update py files to use native line ends, add update from svn to help …
(edit) @747   9 years vondreele fix to Pawley estimate - subtract background get neg weight on penalty …
(edit) @736   9 years vondreele add space group choice to cell indexing page
(edit) @679   10 years vondreele add Debye-Scherrer absorption to refinement
(edit) @668   10 years vondreele add properties
(edit) @661   10 years toby complete revision number tracking
(edit) @656   10 years vondreele fix Debye background model
(edit) @655   10 years vondreele implement single peak fits for background
(edit) @650   10 years vondreele now reads Rayonix MX300HE tiff files working on peaksUnique bit of …
(edit) @648   10 years vondreele 1st stab at a unique atoms picker - mostly GUI format fix for …
(edit) @482   10 years vondreele move FileDlgFixExt? to G2IO begin to add a save selected seq results to …
(edit) @453   10 years vondreele refactor GSASIIgrid new Hessian based least squares new GSASIImath.py …
(edit) @447   10 years vondreele Add another variation on background - individual peaks (not finished) …
(edit) @446   10 years vondreele continue refactoring of GSASIIgrid.py - DrawAtoms? fix error in …
(edit) @443   10 years vondreele make sum powder profiles numpy arrays change name UpdateBackgroundGrid?
(edit) @432   10 years vondreele remove test prints from GSASIIIO new Gmat2AB routine work on the DData …
(edit) @429   10 years vondreele set 'browser' as default help display fix zero & zero offset to be …
(edit) @411   10 years vondreele fix very old (!) bug in psvfcj.for implement neutron scattering …
(edit) @376   10 years vondreele fix intensity type derivatives - scale, polarization, pref. ori., etc.
(edit) @375   10 years vondreele GSASIIgrid.py - add Pawley estimator to menu GSASIIlattice.py - fix …
(edit) @373   10 years vondreele new covariance item in tree new covariance matrix plotting save cov …
(edit) @372   10 years vondreele Add new background functions & rework background GUI Add hydrostatic …
(edit) @358   10 years vondreele small fixes
(edit) @357   10 years vondreele GSASIIpwd.py - add polarization derivative GSASIIstruct.py - almost …
(edit) @355   10 years vondreele done with peak fitting
(edit) @354   10 years vondreele more cleanup of derivatives
(edit) @353   10 years vondreele modify psvfcj.for to use sh/l only add derivative routine to …
(edit) @350   10 years vondreele implement fortran psVoigt routine - faster by 2X over python fft version
(edit) @345   10 years vondreele put new banner in GSASII.BAT fix for vertical tilt & offset images …
(edit) @343   10 years vondreele cosmetic
(edit) @342   10 years vondreele major modifications to get 1st "working" version of Refine Add …
(edit) @335   11 years vondreele Add delete Pawley list; scratch "leBail" from things mods to texture …
(edit) @315   11 years toby new scons file for compiling (needs linux & win work); update …
(edit) @311   11 years vondreele finish new indexing refinement stuff more on texture plotting
(edit) @309   11 years vondreele change name of "plot" to GSASIItestplot
(edit) @303   11 years vondreele Allow reading of xye (Topas style) files Begin implementation of …
(edit) @301   11 years vondreele Add cancel to progress bar & associated things to make it work
(edit) @299   11 years vondreele Add progress bar to peak fit
(edit) @296   11 years vondreele major change to peak fitting in GSASIIpwd.py & GSASIIpwdGUI.py "Auto …
(edit) @292   11 years vondreele allow more than one phase for calibration fix temperature reading from …
(edit) @289   11 years vondreele
(edit) @275   11 years vondreele use interp1d instead of griddata
(edit) @272   11 years vondreele add slider for "Ruland" coeff. add 'o' option for undoing offset in …
(edit) @271   11 years vondreele make g77 versions of fortran for binwin2.7 - faster than gfortran! fix …
(add) @269   11 years vondreele rename from GSASIIpeak.py
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