source: trunk/GSASIIphsGUI.py

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Diff Rev Age Author Log Message
(edit) @4450   2 years vondreele Add Histogram bonds & angles to Atoms/Compute? menu - makes histogram …
(edit) @4448   2 years toby add complete molecule (slow) & fix use of radii
(edit) @4447   2 years vondreele change RMCProfie chi2 to log10 chi2 to match fulrmc chi2 plot fix …
(edit) @4442   2 years toby better atom selection; try to fix packaging bug
(edit) @4434   2 years vondreele Change Force=True for anisotropic atms in call to GenAtom? in …
(edit) @4433   2 years toby fix problem where histogram has reflections, but is not in phase; …
(edit) @4432   2 years vondreele change ifConstraint flag in Transform to False flag missing reflection …
(edit) @4431   2 years toby new code for locating RBs; redo GUI for RB extractor
(edit) @4430   2 years vondreele some cleanup of fullrmc stuff
(edit) @4427   2 years vondreele fullrmc fixes
(edit) @4425   2 years vondreele fix generation of fullrmc pdb file for structures with partial …
(edit) @4424   2 years toby fix RB selection with 1 RB
(edit) @4423   2 years vondreele fix to RMC stuff
(edit) @4422   2 years vondreele more fullrmc stuff
(edit) @4420   2 years vondreele improvements to fullrmc interface
(edit) @4418   2 years vondreele change macromolecular default drawing from sticks (slow) to van der …
(edit) @4417   2 years vondreele further enhancements of the fullrmc - GSAS-II interface; now does atom …
(edit) @4415   2 years vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4405   2 years vondreele continue fullrmc interface work fix bad PatternId? problem in Texture GUI
(edit) @4404   2 years vondreele revise RMCProfile/fullrmc GUI for data files - better interface & has …
(edit) @4401   2 years vondreele Add texture index & esd to texture results - all 3 different cases. …
(edit) @4400   2 years vondreele add rigid body save to make new pdb file with properly named atoms - …
(edit) @4399   2 years toby major refactoring & corrections to ISODISTORT mode import and computations
(edit) @4398   2 years vondreele fix abc* transform for layers
(edit) @4397   2 years vondreele fullrmc interface for run & view done (for now)
(edit) @4389   2 years vondreele adding fullrmc View & Execute methods. Still to do Setup. Replace …
(edit) @4378   3 years vondreele begin fullrmc implementation - 1st avoid crash if not installed - give …
(edit) @4375   3 years vondreele try to rationalize plot & data window behavior - put data window on …
(edit) @4373   3 years vondreele cleanup magnetic sym op display - now allows print of X1,x2,x3,x4 as …
(edit) @4370   3 years vondreele Add new parameter to Data tab - Layer DispSizerThis? is intended to …
(edit) @4366   3 years vondreele Add plotting of bond distance & bond angle distributions found in …
(edit) @4355   3 years vondreele Add RMCProfile-III tutorial to list in G2ctrlGUI so it shows up in …
(edit) @4351   3 years vondreele Work on Compare results for more than one type of bond polyhedra. Now …
(edit) @4348   3 years vondreele Detail work on various RMC plots - getting titles & axes labels correct
(edit) @4347   3 years vondreele restrict G(R) plots to Rmax - sphere enclosed by big box model in …
(edit) @4337   3 years vondreele add 'Va' for vacancy to valence table skip 'Va' atoms in partials …
(edit) @4334   3 years vondreele make new f(q) & g(r) files suitable for RMCProfile. The g(r) == PDF. …
(edit) @4330   3 years vondreele Added RMCProfile-II to list of tutorials fix a crash problem in …
(edit) @4328   3 years vondreele Add FITTED_SCALE to RMCprofile options fix issues with changing atom …
(edit) @4325   3 years vondreele small RMCProfile fixes New auto spot mask version - works
(edit) @4323   3 years vondreele fixes to ave & fixed CN constraint for RMCProfile
(edit) @4322   3 years vondreele fic Compare plots; some overwritten by mistake
(edit) @4321   3 years vondreele correct G(R) partials for atom fraction & scattering length
(edit) @4297   3 years vondreele fix bug in tetrahedral compare code
(edit) @4292   3 years vondreele disable Compare unless phase is P 1.
(edit) @4291   3 years vondreele new tool in Phase/General? - Compare: compares (P 1 only) structures to …
(edit) @4290   3 years vondreele fix Bilbao-GSAS-II connection; use get instead of post in SUBGROUPS.py …
(edit) @4289   3 years vondreele start on 'Compare' for comparison of bonding polyhedra between phases …
(edit) @4272   3 years vondreele fix some directory references add RMCProfile-I tutorial to tutorial menu
(edit) @4270   3 years vondreele set default directories to G2frame.LastGPXdir or result from …
(edit) @4269   3 years vondreele clear out old bond files before next run of RMCProfile fix conversion …
(edit) @4268   3 years vondreele fixes to RMCProfile - GSAS-II stuff. works with x-ray F(Q), etc.
(edit) @4267   3 years vondreele add element "Va" for vacancy with small radius, & zero scattering factors
(edit) @4265   3 years vondreele add bond direction plots to RMCProfile results
(edit) @4264   3 years vondreele Add swap atoms to RMCProfile stuff Handle vacancies
(edit) @4263   3 years vondreele major revision of RMCProfile GUI - now shows in data window instead of …
(edit) @4254   3 years vondreele more RMCProfile setup stuff added
(edit) @4253   3 years vondreele changes to RMCProfile stuff short cut the find unique for P 1 space group
(edit) @4248   3 years vondreele changes to RMCProfile GUI now saves settings diff curve for G(R) plot …
(edit) @4237   3 years vondreele simplify rmcprofile.bat
(edit) @4236   3 years vondreele remove dependence on fullrmc existing rearrange RMC options fixes to …
(edit) @4221   3 years vondreele more RMCProfile enhancements
(edit) @4220   3 years vondreele swap order of binds in ValidatedTextCtrl? - might work better?routines …
(edit) @4210   3 years vondreele fix bad DifC name in MakeInst? Add start on MakeRMCPdat routine - makes …
(edit) @4209   3 years vondreele Add file dialog to help with RMCProfile View option
(edit) @4206   3 years vondreele add importer for phase from RMCProfile rmc6f file - structure result …
(edit) @4202   3 years vondreele fix check for chebyschev-1 in RMC MakeBack? routine.
(edit) @4200   3 years vondreele Add visualization of RMCProfile results, i.e. G(R), S(Q), partials, …
(edit) @4196   3 years vondreele ad fullrmc dialog for set up comment out & skip W plot update for …
(edit) @4195   3 years vondreele add a find utility to GSASIIfiles for finding a file within a …
(edit) @4194   3 years vondreele fix bug in absorption calc for TOF fix bug if Cancel from default …
(edit) @4193   3 years vondreele fix comment lines so easier to see in spyder outline use a dummy …
(edit) @4192   3 years vondreele fix OnFileReopen?; broke when some file were deleted beforehand Some …
(edit) @4191   3 years vondreele put in dummy phase tab & menu for fullrmc partial implementation of …
(edit) @4183   3 years vondreele moe mg.
(edit) @4175   3 years vondreele fix transform for abc* matrix transposed; fix rounding issue fro …
(edit) @4173   3 years vondreele mag ss fixes
(edit) @4172   3 years vondreele fix to SS operator printing
(edit) @4171   3 years vondreele update SHAPES reference & standardize all doi references
(edit) @4167   3 years vondreele add 2nd setting warning avoid a bug in pair distributioon plots (small …
(edit) @4165   3 years vondreele fix Dysnomia bug for TOF data - array indexing issue remove unused mag …
(edit) @4164   3 years vondreele avoid Dysnomia choice for single crystal data - makes no sense
(edit) @4153   3 years vondreele add nag note for DIFFaX
(edit) @4135   3 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 …
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