source: trunk/GSASIIpwd.py

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Diff Rev Age Author Log Message
(edit) @4432   17 months vondreele change ifConstraint flag in Transform to False flag missing reflection …
(edit) @4430   17 months vondreele some cleanup of fullrmc stuff
(edit) @4427   17 months vondreele fullrmc fixes
(edit) @4425   17 months vondreele fix generation of fullrmc pdb file for structures with partial …
(edit) @4420   17 months vondreele improvements to fullrmc interface
(edit) @4417   17 months vondreele further enhancements of the fullrmc - GSAS-II interface; now does atom …
(edit) @4416   18 months vondreele fix 3D surface problem when changing mystrain/size axis remove …
(edit) @4415   18 months vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4405   18 months vondreele continue fullrmc interface work fix bad PatternId? problem in Texture GUI
(edit) @4404   18 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   19 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   20 months vondreele restrict G(R) plots to Rmax - sphere enclosed by big box model in …
(edit) @4342   20 months vondreele correct scale factor for xray .bragg file try 1/w for xray real space …
(edit) @4341   20 months vondreele use size & mustrain correctly in making RMCProfile .inst file
(edit) @4337   20 months vondreele add 'Va' for vacancy to valence table skip 'Va' atoms in partials …
(edit) @4334   20 months vondreele make new f(q) & g(r) files suitable for RMCProfile. The g(r) == PDF. …
(edit) @4333   20 months vondreele work on spot masking; change some text, menu names, etc. Add menu item …
(edit) @4328   20 months vondreele Add FITTED_SCALE to RMCprofile options fix issues with changing atom …
(edit) @4324   20 months vondreele revised auto spot finder; set default esdMul = 3 everywhere try …
(edit) @4323   20 months vondreele fixes to ave & fixed CN constraint for RMCProfile
(edit) @4322   20 months vondreele fic Compare plots; some overwritten by mistake
(edit) @4270   21 months vondreele set default directories to G2frame.LastGPXdir or result from …
(edit) @4269   21 months vondreele clear out old bond files before next run of RMCProfile fix conversion …
(edit) @4268   21 months vondreele fixes to RMCProfile - GSAS-II stuff. works with x-ray F(Q), etc.
(edit) @4266   21 months toby add patches for Python 2.7
(edit) @4265   21 months vondreele add bond direction plots to RMCProfile results
(edit) @4264   21 months vondreele Add swap atoms to RMCProfile stuff Handle vacancies
(edit) @4263   21 months vondreele major revision of RMCProfile GUI - now shows in data window instead of …
(edit) @4254   21 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   22 months vondreele changes to RMCProfile GUI now saves settings diff curve for G(R) plot …
(edit) @4236   22 months vondreele remove dependence on fullrmc existing rearrange RMC options fixes to …
(edit) @4221   22 months vondreele more RMCProfile enhancements
(edit) @4220   22 months vondreele swap order of binds in ValidatedTextCtrl? - might work better?routines …
(edit) @4210   22 months vondreele fix bad DifC name in MakeInst? Add start on MakeRMCPdat routine - makes …
(edit) @4206   22 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   23 months vondreele enhance MakeRMC6f for RMCProfile
(edit) @4196   23 months vondreele ad fullrmc dialog for set up comment out & skip W plot update for …
(edit) @4195   23 months vondreele add a find utility to GSASIIfiles for finding a file within a …
(edit) @4194   23 months vondreele fix bug in absorption calc for TOF fix bug if Cancel from default …
(edit) @4193   23 months vondreele fix comment lines so easier to see in spyder outline use a dummy …
(edit) @4192   2 years vondreele fix OnFileReopen?; broke when some file were deleted beforehand Some …
(edit) @4191   2 years 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   3 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, …
(edit) @3778   3 years vondreele correct calculation of FWHM for TOF data & fix the alp values in the …
(edit) @3774   3 years vondreele fix super indexing problem in transposeHKLF fix reflection generation …
(edit) @3712   3 years vondreele add new configuration item: PDF_Rmax maximum radius for G(r) …
(edit) @3565   3 years vondreele G2ctrls: change MultiFloatDialog? to accept bool arguments - maybe …
(edit) @3561   3 years vondreele add Print operators option to SGMessageBox for showing operators on …
(edit) @3500   3 years vondreele undo that mask fix - wrong thing to do.
(edit) @3496   3 years vondreele fix issues with masks & powder patterns remove stray print
(edit) @3444   3 years vondreele fix problem of masked xdata values as limits to linspace for …
(edit) @3435   3 years vondreele make new routine GetSpGrpfromUser? & use it inGeneral & Transform fo …
(edit) @3231   4 years vondreele fix bug in IndexPeaks? display fix import pypowder issue in G2math fix …
(edit) @3164   4 years vondreele fix neutron resonant scattering factor calcs. - neglected constant …
(edit) @3157   4 years vondreele add Lorentzian term 'Z' to CW profile instrument parameters - constant …
(edit) @3136   4 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3070   4 years vondreele implement use of background pattern for PWDR data. Used for plot & …
(edit) @3000   4 years toby make the two frame version the trunk as we hit version 3000
(edit) @2849   4 years vondreele change TOF instrument Calibration weighting
(edit) @2838   4 years vondreele add a bit of printing to LS & show no. of penalty fxns
(edit) @2808   4 years vondreele small fixes to reflectometry calcs. fix Hessian restraint bug - wrong …
(edit) @2802   4 years toby updates for doc build
(edit) @2800   4 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
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