source: trunk/GSASIIphsGUI.py

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Diff Rev Age Author Log Message
(edit) @4423   21 months vondreele fix to RMC stuff
(edit) @4422   21 months vondreele more fullrmc stuff
(edit) @4420   21 months vondreele improvements to fullrmc interface
(edit) @4418   21 months vondreele change macromolecular default drawing from sticks (slow) to van der …
(edit) @4417   21 months vondreele further enhancements of the fullrmc - GSAS-II interface; now does atom …
(edit) @4415   21 months vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4405   21 months vondreele continue fullrmc interface work fix bad PatternId? problem in Texture GUI
(edit) @4404   21 months vondreele revise RMCProfile/fullrmc GUI for data files - better interface & has …
(edit) @4401   22 months vondreele Add texture index & esd to texture results - all 3 different cases. …
(edit) @4400   22 months vondreele add rigid body save to make new pdb file with properly named atoms - …
(edit) @4399   22 months toby major refactoring & corrections to ISODISTORT mode import and computations
(edit) @4398   22 months vondreele fix abc* transform for layers
(edit) @4397   22 months vondreele fullrmc interface for run & view done (for now)
(edit) @4389   22 months vondreele adding fullrmc View & Execute methods. Still to do Setup. Replace …
(edit) @4378   22 months vondreele begin fullrmc implementation - 1st avoid crash if not installed - give …
(edit) @4375   22 months vondreele try to rationalize plot & data window behavior - put data window on …
(edit) @4373   22 months vondreele cleanup magnetic sym op display - now allows print of X1,x2,x3,x4 as …
(edit) @4370   23 months vondreele Add new parameter to Data tab - Layer DispSizerThis? is intended to …
(edit) @4366   23 months vondreele Add plotting of bond distance & bond angle distributions found in …
(edit) @4355   23 months vondreele Add RMCProfile-III tutorial to list in G2ctrlGUI so it shows up in …
(edit) @4351   23 months vondreele Work on Compare results for more than one type of bond polyhedra. Now …
(edit) @4348   23 months vondreele Detail work on various RMC plots - getting titles & axes labels correct
(edit) @4347   23 months vondreele restrict G(R) plots to Rmax - sphere enclosed by big box model in …
(edit) @4337   23 months vondreele add 'Va' for vacancy to valence table skip 'Va' atoms in partials …
(edit) @4334   23 months vondreele make new f(q) & g(r) files suitable for RMCProfile. The g(r) == PDF. …
(edit) @4330   2 years vondreele Added RMCProfile-II to list of tutorials fix a crash problem in …
(edit) @4328   2 years vondreele Add FITTED_SCALE to RMCprofile options fix issues with changing atom …
(edit) @4325   2 years vondreele small RMCProfile fixes New auto spot mask version - works
(edit) @4323   2 years vondreele fixes to ave & fixed CN constraint for RMCProfile
(edit) @4322   2 years vondreele fic Compare plots; some overwritten by mistake
(edit) @4321   2 years vondreele correct G(R) partials for atom fraction & scattering length
(edit) @4297   2 years vondreele fix bug in tetrahedral compare code
(edit) @4292   2 years vondreele disable Compare unless phase is P 1.
(edit) @4291   2 years vondreele new tool in Phase/General? - Compare: compares (P 1 only) structures to …
(edit) @4290   2 years vondreele fix Bilbao-GSAS-II connection; use get instead of post in SUBGROUPS.py …
(edit) @4289   2 years vondreele start on 'Compare' for comparison of bonding polyhedra between phases …
(edit) @4272   2 years vondreele fix some directory references add RMCProfile-I tutorial to tutorial menu
(edit) @4270   2 years vondreele set default directories to G2frame.LastGPXdir or result from …
(edit) @4269   2 years vondreele clear out old bond files before next run of RMCProfile fix conversion …
(edit) @4268   2 years vondreele fixes to RMCProfile - GSAS-II stuff. works with x-ray F(Q), etc.
(edit) @4267   2 years vondreele add element "Va" for vacancy with small radius, & zero scattering factors
(edit) @4265   2 years vondreele add bond direction plots to RMCProfile results
(edit) @4264   2 years vondreele Add swap atoms to RMCProfile stuff Handle vacancies
(edit) @4263   2 years vondreele major revision of RMCProfile GUI - now shows in data window instead of …
(edit) @4254   2 years vondreele more RMCProfile setup stuff added
(edit) @4253   2 years vondreele changes to RMCProfile stuff short cut the find unique for P 1 space group
(edit) @4248   2 years vondreele changes to RMCProfile GUI now saves settings diff curve for G(R) plot …
(edit) @4237   2 years vondreele simplify rmcprofile.bat
(edit) @4236   2 years vondreele remove dependence on fullrmc existing rearrange RMC options fixes to …
(edit) @4221   2 years vondreele more RMCProfile enhancements
(edit) @4220   2 years vondreele swap order of binds in ValidatedTextCtrl? - might work better?routines …
(edit) @4210   2 years vondreele fix bad DifC name in MakeInst? Add start on MakeRMCPdat routine - makes …
(edit) @4209   2 years vondreele Add file dialog to help with RMCProfile View option
(edit) @4206   2 years vondreele add importer for phase from RMCProfile rmc6f file - structure result …
(edit) @4202   2 years vondreele fix check for chebyschev-1 in RMC MakeBack? routine.
(edit) @4200   2 years vondreele Add visualization of RMCProfile results, i.e. G(R), S(Q), partials, …
(edit) @4196   2 years vondreele ad fullrmc dialog for set up comment out & skip W plot update for …
(edit) @4195   2 years vondreele add a find utility to GSASIIfiles for finding a file within a …
(edit) @4194   2 years vondreele fix bug in absorption calc for TOF fix bug if Cancel from default …
(edit) @4193   2 years 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) @4183   2 years vondreele moe mg.
(edit) @4175   2 years vondreele fix transform for abc* matrix transposed; fix rounding issue fro …
(edit) @4173   2 years vondreele mag ss fixes
(edit) @4172   2 years vondreele fix to SS operator printing
(edit) @4171   2 years vondreele update SHAPES reference & standardize all doi references
(edit) @4167   2 years vondreele add 2nd setting warning avoid a bug in pair distributioon plots (small …
(edit) @4165   2 years vondreele fix Dysnomia bug for TOF data - array indexing issue remove unused mag …
(edit) @4164   2 years vondreele avoid Dysnomia choice for single crystal data - makes no sense
(edit) @4153   2 years vondreele add nag note for DIFFaX
(edit) @4135   2 years vondreele Use ValidatedTextCtrl? for lattice parm inpt in General tab limit …
(edit) @4052   3 years vondreele add option to remove Dysnomia files after it completes
(edit) @4048   3 years vondreele Use extra reflections generated by Dysnomia in forming new Fourier map
(edit) @4040   3 years vondreele put rigid body Xsizers & Osizers into a dict in G2frame to keep them …
(edit) @4032   3 years vondreele fix 'Resolution' in old gpx to 'GridStep?' fix to bad logical operator …
(edit) @4013   3 years vondreele another try at fix for cylindrical texture & single PWDR data
(edit) @4012   3 years vondreele reinstate texture model as possible with single histograms - skip the …
(edit) @4011   3 years toby test if texture is set non-zero w/o appropriate histograms
(edit) @4000   3 years vondreele begin adding "unobserved" reflections to Dysnomia input
(edit) @3999   3 years toby reorg PDF computation/save as non-GUI code, add PDF to scriptable, doc …
(edit) @3998   3 years vondreele make use of pgrid files from Dysnomia as prior & restart maps
(edit) @3996   3 years vondreele py 3.7 fix to running Dysnomia
(edit) @3995   3 years vondreele Add save of indexed peaks to csv file fix neutron bugs in MEM Dysnomia code
(edit) @3994   3 years vondreele clean finish if Dysonmia fails
(edit) @3993   3 years vondreele fix typo in Dysnomia prep of .mem file
(edit) @3992   3 years vondreele provide protections for Dysnomia - no fourier, missing executable
(edit) @3991   3 years vondreele process Dysnomia reflection table result saving new Fosq & phase in …
(edit) @3990   3 years vondreele MEM Dysnomia now works but can be uncontrolled. No feedback into …
(edit) @3982   3 years vondreele begin work on MEM interface to Dysnomia Change fourier/cf "Resolution" …
(edit) @3970   3 years toby Py3 bug on Pawley Estimate; Scriptable corrections
(edit) @3956   3 years vondreele fix bug in refPlotUpdate - missing phase colors put progress bars in …
(edit) @3953   3 years vondreele change defaults for sphere of enclosure atom add - can be used to get …
(edit) @3949   3 years vondreele suppress green dot density plotting for 4D maps - they aren't correct …
(edit) @3933   3 years vondreele use Status bar message for h/v option on view dir.
(edit) @3931   3 years vondreele alternate settings for view direction appear to work, but still hidden …
(edit) @3928   3 years vondreele fix bug in ReplotPattern? if pattern missing (deleted)
(edit) @3927   3 years vondreele modified makeBat to check about old .gpx registry entries add options …
(edit) @3911   3 years vondreele remove ClearSelection? in SetViewPoint?
(edit) @3909   3 years vondreele Add new menu item to Map Peaks - Invert peak position; inverts map and …
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