source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @5296   3 years toby Start on fullrmc fixes
(edit) @5292   3 years toby fix bug in plotting peak list
(edit) @5288   3 years toby add routines to install gsl and/or diffpy.pdffit2, possibly in a …
(edit) @5285   3 years toby multiple PDFfit2 changes; seems to work well on Windows w/3.7, 3.8 & 3.9
(edit) @5281   3 years toby start putting paths into PDFfit script
(edit) @5278   3 years toby pdffit2 binary split from .py files; works on Mac
(edit) @5273   3 years toby Laue Fringe fixes
(edit) @5271   3 years toby add in Laue Fringe peak fitting
(edit) @5269   3 years toby add config var for pdffit2 and show err message
(edit) @5265   3 years toby back out LaueFringe? dev work
(edit) @5264   3 years toby print weight fraction w/esd even if not directly varied
(edit) @5261   3 years toby cleanups in peak fitting
(edit) @5253   3 years vondreele fix error in PKS importer remove cw multiplier in TOF peak fitting - …
(edit) @5247   3 years vondreele add missing file close in G2pwd MEMupdateReflData change in G2plots …
(edit) @5245   3 years toby add new mode for peak fitting
(edit) @5218   3 years vondreele fix copy issues in TransformDialog? so that new phase is independent of …
(edit) @5205   3 years vondreele more fixes to pdffit & sequential PDFfit - now working
(edit) @5203   3 years vondreele fix 'Type' bug in getBackground for stacking fault simulations add new …
(edit) @5188   3 years vondreele fix G2pwd.UpdatePDFfit to correctly update data set variables (dscale, …
(edit) @5183   3 years vondreele Add a list of atoms moved by each ISO mode
(edit) @5166   3 years vondreele implement ISODISTORT displacement mode parameters for PDFfit limited …
(edit) @5165   3 years vondreele fix structure plot stepping bug with & without sequential fits
(edit) @5164   3 years toby some PWD cleanups from Laue Fringe work & fullrmc
(edit) @5161   3 years vondreele cleanup constraint display - remove excessive wx.RIGHT,wx.LEFT, etc. - …
(edit) @5158   3 years vondreele correct keys for sequential PDFfit refinements - now all int
(edit) @5152   3 years vondreele fix RMC GUI options for PDFfit fix background Bragg peak fits for EDX data
(edit) @5144   3 years vondreele G2pwd - close file left unclosed (fqdata) skip generating …
(edit) @5130   3 years vondreele revise ISODISTORT operation - now uses Method 4 by default. Revise …
(edit) @5124   3 years vondreele Fix problem of computing Bragg peak background function with irregular …
(edit) @5113   4 years vondreele set limits in PDF calcs to use the selected lower limit but ignore the …
(edit) @5112   4 years vondreele implement energy dispersive x-ray data as a new type 'PXE'; assume …
(edit) @5107   4 years vondreele fix instrument parameter file prep for x-ray data in RMCProfile
(edit) @5106   4 years vondreele modifications to handle sequential PDFfit analysis & plot the results. …
(edit) @5096   4 years vondreele add stripped down windows version (no Tests) of diffpy to GSAS-II …
(edit) @5094   4 years vondreele fix issues in export MTZ. Make F as default (instead of F2)
(edit) @5084   4 years toby update PWDR help btn formatting; compute changes to peak values …
(edit) @5075   4 years vondreele finish 1st attempt at GSAS-II to PDFfit interface - it seems to work.
(edit) @5066   4 years vondreele fixes to RMCProfile stuff to accomodate creation of vacancies in …
(edit) @5058   4 years vondreele provide sliders for mode displacements - not connected yet
(edit) @5054   4 years vondreele place run ISODISTORT in General/Compute? menu Create interface to …
(edit) @5050   4 years vondreele further progress on PDFfit interface fix formats in RMCProfile setup.
(edit) @5049   4 years vondreele split the mainSizer in UpdateRMC into 3 sub sizers: …
(edit) @5043   4 years vondreele Add ISODISTORT menu option to RMC menu; active only for PDFfit (under …
(edit) @5041   4 years vondreele begin to add PDFfit to RMC stuff
(edit) @5037   4 years vondreele add use GPU option for running RMCProfile remove scrolled sub panels …
(edit) @5029   4 years vondreele upper limit on crystallite size = 10 (it was 4) consolidate import …
(edit) @5021   4 years vondreele use copy.deepcopy on element info in PDF stuff to avoid cross talk …
(edit) @5018   4 years vondreele do np.nan_to_num on xye to avoid nans in plotting arrays. remove extra …
(edit) @5005   4 years vondreele fix bug for image plate transmission in PDF calcs. (default=0.3 now - …
(edit) @5004   4 years toby better msg on Hessian refine w/0 vars; clean up docs
(edit) @4998   4 years toby partial fix of magnetic constraints (still need to deal w/unvaried …
(edit) @4954   4 years toby minor fullrmc improvements from Bachir, etc.
(edit) @4953   4 years toby fix fullrmc rmax bug
(edit) @4952   4 years toby switch to native fullrmc input modes rather than convert files
(edit) @4951   4 years toby working fullrmc implementation. Much more to do (see TODO in phsGUI), …
(edit) @4919   4 years vondreele change powder peak shape functions to include effect of varying step …
(edit) @4915   4 years vondreele add some doc strings for profile functions in G2pwd rename …
(edit) @4880   4 years toby implement constraints in scriptable, part 3; misc docs fixes
(edit) @4830   4 years vondreele show more places in Absorb output improve image absorption calcs for …
(edit) @4821   4 years toby new peakfit mode in scripting: allow peak width terms to remain …
(edit) @4800   4 years toby finish up docs cleanups
(edit) @4789   4 years toby switch to new HessianLSQ; Ouch#4 msg in GUI; misc wx4.1 fixes; docs …
(edit) @4672   5 years vondreele remove all wx.ALIGN from wx Add with wx.EXPAND - invalid combination …
(edit) @4671   5 years vondreele add refinable multiplier for a fixed background; multiplier is now …
(edit) @4592   5 years vondreele fix crash in CalcPDF where the profile W array was 1 longer than the …
(edit) @4588   5 years toby use G2VarObj for param limits; add more info to seq. ref. done dialog; …
(edit) @4571   5 years vondreele Improvements to polarization stuff
(edit) @4536   5 years vondreele supply missing default pink derivatives fix "Bravais lattice" issues …
(edit) @4532   5 years toby refactor ViewLSparms; more fullrmc work
(edit) @4527   5 years toby limits bug in hist.EditSimulated?; add default for do_refinements(); …
(edit) @4523   5 years toby more fullrmc work, but not done
(edit) @4520   5 years vondreele some corrections for pink beam single peak fits implement pink beam …
(edit) @4519   5 years vondreele G2fpaGUI - minor cleanup G2lattice - test on 'T' instead of 'C' so …
(edit) @4518   5 years toby start on fullrmc update for 5.0; fix for rigid bodies
(edit) @4483   5 years vondreele fix to MagMod? /2 error fix bug in HKLF reflection list
(edit) @4466   5 years vondreele change Pawley refinement menu items for setting/unsetting refine flags …
(edit) @4461   5 years vondreele fix bugs in MakeRMC6f & MakefullrmcPDB
(edit) @4447   5 years vondreele change RMCProfie chi2 to log10 chi2 to match fulrmc chi2 plot fix …
(edit) @4440   5 years vondreele fix atom draw update problem when atoms not in unit cell2Arelated …
(edit) @4435   5 years vondreele fix MakeRMC6f for fractional atom fracs
(edit) @4432   5 years vondreele change ifConstraint flag in Transform to False flag missing reflection …
(edit) @4430   5 years vondreele some cleanup of fullrmc stuff
(edit) @4427   5 years vondreele fullrmc fixes
(edit) @4425   5 years vondreele fix generation of fullrmc pdb file for structures with partial …
(edit) @4420   5 years vondreele improvements to fullrmc interface
(edit) @4417   5 years vondreele further enhancements of the fullrmc - GSAS-II interface; now does atom …
(edit) @4416   5 years vondreele fix 3D surface problem when changing mystrain/size axis remove …
(edit) @4415   5 years vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4405   5 years vondreele continue fullrmc interface work fix bad PatternId? problem in Texture GUI
(edit) @4404   5 years vondreele revise RMCProfile/fullrmc GUI for data files - better interface & has …
(edit) @4400   5 years vondreele add rigid body save to make new pdb file with properly named atoms - …
(edit) @4397   5 years vondreele fullrmc interface for run & view done (for now)
(edit) @4389   5 years vondreele adding fullrmc View & Execute methods. Still to do Setup. Replace …
(edit) @4366   5 years vondreele Add plotting of bond distance & bond angle distributions found in …
(edit) @4347   5 years vondreele restrict G(R) plots to Rmax - sphere enclosed by big box model in …
(edit) @4342   5 years vondreele correct scale factor for xray .bragg file try 1/w for xray real space …
(edit) @4341   5 years vondreele use size & mustrain correctly in making RMCProfile .inst file
(edit) @4337   5 years vondreele add 'Va' for vacancy to valence table skip 'Va' atoms in partials …
(edit) @4334   5 years vondreele make new f(q) & g(r) files suitable for RMCProfile. The g(r) == PDF. …
(edit) @4333   5 years vondreele work on spot masking; change some text, menu names, etc. Add menu item …
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