source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @4998   2 months toby partial fix of magnetic constraints (still need to deal w/unvaried …
(edit) @4954   3 months toby minor fullrmc improvements from Bachir, etc.
(edit) @4953   3 months toby fix fullrmc rmax bug
(edit) @4952   3 months toby switch to native fullrmc input modes rather than convert files
(edit) @4951   3 months toby working fullrmc implementation. Much more to do (see TODO in phsGUI), …
(edit) @4919   4 months vondreele change powder peak shape functions to include effect of varying step …
(edit) @4915   4 months vondreele add some doc strings for profile functions in G2pwd rename …
(edit) @4880   5 months toby implement constraints in scriptable, part 3; misc docs fixes
(edit) @4830   7 months vondreele show more places in Absorb output improve image absorption calcs for …
(edit) @4821   7 months toby new peakfit mode in scripting: allow peak width terms to remain …
(edit) @4800   8 months toby finish up docs cleanups
(edit) @4789   8 months toby switch to new HessianLSQ; Ouch#4 msg in GUI; misc wx4.1 fixes; docs …
(edit) @4672   9 months vondreele remove all wx.ALIGN from wx Add with wx.EXPAND - invalid combination …
(edit) @4671   9 months vondreele add refinable multiplier for a fixed background; multiplier is now …
(edit) @4592   11 months vondreele fix crash in CalcPDF where the profile W array was 1 longer than the …
(edit) @4588   11 months toby use G2VarObj for param limits; add more info to seq. ref. done dialog; …
(edit) @4571   12 months vondreele Improvements to polarization stuff
(edit) @4536   14 months vondreele supply missing default pink derivatives fix "Bravais lattice" issues …
(edit) @4532   14 months toby refactor ViewLSparms; more fullrmc work
(edit) @4527   14 months toby limits bug in hist.EditSimulated?; add default for do_refinements(); …
(edit) @4523   14 months toby more fullrmc work, but not done
(edit) @4520   14 months vondreele some corrections for pink beam single peak fits implement pink beam …
(edit) @4519   14 months vondreele G2fpaGUI - minor cleanup G2lattice - test on 'T' instead of 'C' so …
(edit) @4518   15 months toby start on fullrmc update for 5.0; fix for rigid bodies
(edit) @4483   16 months vondreele fix to MagMod? /2 error fix bug in HKLF reflection list
(edit) @4466   16 months vondreele change Pawley refinement menu items for setting/unsetting refine flags …
(edit) @4461   16 months vondreele fix bugs in MakeRMC6f & MakefullrmcPDB
(edit) @4447   16 months vondreele change RMCProfie chi2 to log10 chi2 to match fulrmc chi2 plot fix …
(edit) @4440   16 months vondreele fix atom draw update problem when atoms not in unit cell2Arelated …
(edit) @4435   16 months vondreele fix MakeRMC6f for fractional atom fracs
(edit) @4432   16 months vondreele change ifConstraint flag in Transform to False flag missing reflection …
(edit) @4430   16 months vondreele some cleanup of fullrmc stuff
(edit) @4427   16 months vondreele fullrmc fixes
(edit) @4425   16 months vondreele fix generation of fullrmc pdb file for structures with partial …
(edit) @4420   16 months vondreele improvements to fullrmc interface
(edit) @4417   17 months vondreele further enhancements of the fullrmc - GSAS-II interface; now does atom …
(edit) @4416   17 months vondreele fix 3D surface problem when changing mystrain/size axis remove …
(edit) @4415   17 months vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4405   17 months vondreele continue fullrmc interface work fix bad PatternId? problem in Texture GUI
(edit) @4404   17 months vondreele revise RMCProfile/fullrmc GUI for data files - better interface & has …
(edit) @4400   18 months vondreele add rigid body save to make new pdb file with properly named atoms - …
(edit) @4397   18 months vondreele fullrmc interface for run & view done (for now)
(edit) @4389   18 months vondreele adding fullrmc View & Execute methods. Still to do Setup. Replace …
(edit) @4366   19 months vondreele Add plotting of bond distance & bond angle distributions found in …
(edit) @4347   19 months vondreele restrict G(R) plots to Rmax - sphere enclosed by big box model in …
(edit) @4342   19 months vondreele correct scale factor for xray .bragg file try 1/w for xray real space …
(edit) @4341   19 months vondreele use size & mustrain correctly in making RMCProfile .inst file
(edit) @4337   19 months vondreele add 'Va' for vacancy to valence table skip 'Va' atoms in partials …
(edit) @4334   19 months vondreele make new f(q) & g(r) files suitable for RMCProfile. The g(r) == PDF. …
(edit) @4333   19 months vondreele work on spot masking; change some text, menu names, etc. Add menu item …
(edit) @4328   19 months vondreele Add FITTED_SCALE to RMCprofile options fix issues with changing atom …
(edit) @4324   19 months vondreele revised auto spot finder; set default esdMul = 3 everywhere try …
(edit) @4323   19 months vondreele fixes to ave & fixed CN constraint for RMCProfile
(edit) @4322   19 months vondreele fic Compare plots; some overwritten by mistake
(edit) @4270   20 months vondreele set default directories to G2frame.LastGPXdir or result from …
(edit) @4269   20 months vondreele clear out old bond files before next run of RMCProfile fix conversion …
(edit) @4268   20 months vondreele fixes to RMCProfile - GSAS-II stuff. works with x-ray F(Q), etc.
(edit) @4266   20 months toby add patches for Python 2.7
(edit) @4265   20 months vondreele add bond direction plots to RMCProfile results
(edit) @4264   20 months vondreele Add swap atoms to RMCProfile stuff Handle vacancies
(edit) @4263   20 months vondreele major revision of RMCProfile GUI - now shows in data window instead of …
(edit) @4254   20 months vondreele more RMCProfile setup stuff added
(edit) @4253   21 months vondreele changes to RMCProfile stuff short cut the find unique for P 1 space group
(edit) @4248   21 months vondreele changes to RMCProfile GUI now saves settings diff curve for G(R) plot …
(edit) @4236   21 months vondreele remove dependence on fullrmc existing rearrange RMC options fixes to …
(edit) @4221   21 months vondreele more RMCProfile enhancements
(edit) @4220   21 months vondreele swap order of binds in ValidatedTextCtrl? - might work better?routines …
(edit) @4210   21 months vondreele fix bad DifC name in MakeInst? Add start on MakeRMCPdat routine - makes …
(edit) @4206   21 months vondreele add importer for phase from RMCProfile rmc6f file - structure result …
(edit) @4204   22 months vondreele Fix bad code in MakeBack?
(edit) @4202   22 months vondreele fix check for chebyschev-1 in RMC MakeBack? routine.
(edit) @4201   22 months vondreele add new chebyschev-1 background function; matches that from old gsas. …
(edit) @4200   22 months vondreele Add visualization of RMCProfile results, i.e. G(R), S(Q), partials, …
(edit) @4199   22 months vondreele enhance MakeRMC6f for RMCProfile
(edit) @4196   22 months vondreele ad fullrmc dialog for set up comment out & skip W plot update for …
(edit) @4195   22 months vondreele add a find utility to GSASIIfiles for finding a file within a …
(edit) @4194   22 months vondreele fix bug in absorption calc for TOF fix bug if Cancel from default …
(edit) @4193   22 months vondreele fix comment lines so easier to see in spyder outline use a dummy …
(edit) @4192   22 months vondreele fix OnFileReopen?; broke when some file were deleted beforehand Some …
(edit) @4191   23 months vondreele put in dummy phase tab & menu for fullrmc partial implementation of …
(edit) @4179   2 years vondreele a bit more speedup for polarization correction
(edit) @4166   2 years vondreele fixes to Dysnomia for TOF data
(edit) @4142   2 years vondreele fix panalytical reflectometry mporter - now converts 2theta to q some …
(edit) @4102   2 years vondreele add transfer of flat background to images corrected for 1/dist2 …
(edit) @4080   2 years vondreele fix to ellipsoid size math & GUI revisions
(edit) @4048   2 years vondreele Use extra reflections generated by Dysnomia in forming new Fourier map
(edit) @4046   2 years toby remove histograms that are not added to a phse from the Seq Ref …
(edit) @4030   2 years vondreele fix defaults for ka1-Ka2 powder data to be Bragg-Brentano for both GUI …
(edit) @4021   2 years toby implement filter for screen messages; start to replace print() with …
(edit) @4002   2 years vondreele finish implementation of generating added reflections for Dysnomia. …
(edit) @4001   2 years toby add SeqRes? section to scriptable; minor docs cleanup; show cell even …
(edit) @3999   2 years toby reorg PDF computation/save as non-GUI code, add PDF to scriptable, doc …
(edit) @3995   2 years vondreele Add save of indexed peaks to csv file fix neutron bugs in MEM Dysnomia code
(edit) @3994   2 years vondreele clean finish if Dysonmia fails
(edit) @3993   2 years vondreele fix typo in Dysnomia prep of .mem file
(edit) @3991   2 years vondreele process Dysnomia reflection table result saving new Fosq & phase in …
(edit) @3990   2 years vondreele MEM Dysnomia now works but can be uncontrolled. No feedback into …
(edit) @3959   2 years toby Bugs from Ivo: scripting & seq. table plotting; script addition for …
(edit) @3906   2 years toby implement fixed backgound file in Riteveld Fit; show Rietveld & peak …
(edit) @3848   3 years vondreele since id is a python routine which could be useful in debugging, …
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