source: trunk/GSASIIphsGUI.py

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Diff Rev Age Author Log Message
(edit) @4505   3 years toby more fixes to Res RB edit; tweak RB atom assignment displays
(edit) @4504   3 years toby restore error for deleting RB atoms
(edit) @4503   3 years toby fix problems wit multiple instances of a single RB and with adding …
(edit) @4502   3 years vondreele Eliminate the Hatom radius & moved Bond search factor to be under Bond …
(edit) @4501   3 years vondreele move void plotting to be before slice plotting so that voids behind …
(edit) @4500   3 years toby Add sphere of atoms arround view point; show distances to peaks and …
(edit) @4499   3 years toby Add sphere of atoms arround view point; show distances to peaks and …
(edit) @4494   3 years vondreele make voids permanent,add show options for map & voids, draw voids as …
(edit) @4493   3 years vondreele strip valences from atoms in RMCProfile & fullrmc - both are blind to …
(edit) @4492   3 years vondreele cleanup here & there
(edit) @4491   3 years toby Add VoidMap?; change min/max in ValidatedTextCtrl? to xmin/xmax; new …
(edit) @4489   3 years vondreele further fixup of incommensurate mag moment drawings. Now correct.
(edit) @4487   3 years toby abort on Complete Molecule optional; bypass decode error
(edit) @4484   3 years vondreele fix setting RB thermal to 'None' replace call to …
(edit) @4479   3 years toby changes to unique map peaks & plotting after selection
(edit) @4476   3 years vondreele make sure if Uij = None that it is zero, type is 'I' and that after a …
(edit) @4473   3 years toby allow adding of rigid body atoms to atoms list
(edit) @4471   3 years vondreele restore FillCoordSphere? from G2 version #4379
(edit) @4470   3 years vondreele Add option to fade by 50% symmetry equivalent atoms, bonds, etc. in …
(edit) @4468   3 years toby add status msg on Shift-Click atom selection; error message with RB …
(edit) @4464   3 years vondreele reinstate the old FindCoordination? as FindCoordination2 - was used in …
(edit) @4462   3 years vondreele fix bug for not installed RMCProfile
(edit) @4461   3 years vondreele fix bugs in MakeRMC6f & MakefullrmcPDB
(edit) @4460   3 years vondreele correct plots for RMCProfile & fullrmc S(Q) & G(R) plots.
(edit) @4455   3 years toby fix and speed up the "Complete Molecule" command; w/o for mult calc bug
(edit) @4454   3 years vondreele allow selection by atom name (same as by type)
(edit) @4453   3 years vondreele cleanup fixes to G2pshGUI
(edit) @4451   3 years vondreele Add Histogram distances & angles to Phase/Atom/Compute? menu fix …
(edit) @4450   3 years vondreele Add Histogram bonds & angles to Atoms/Compute? menu - makes histogram …
(edit) @4448   3 years toby add complete molecule (slow) & fix use of radii
(edit) @4447   3 years vondreele change RMCProfie chi2 to log10 chi2 to match fulrmc chi2 plot fix …
(edit) @4442   3 years toby better atom selection; try to fix packaging bug
(edit) @4434   3 years vondreele Change Force=True for anisotropic atms in call to GenAtom? in …
(edit) @4433   3 years toby fix problem where histogram has reflections, but is not in phase; …
(edit) @4432   3 years vondreele change ifConstraint flag in Transform to False flag missing reflection …
(edit) @4431   3 years toby new code for locating RBs; redo GUI for RB extractor
(edit) @4430   3 years vondreele some cleanup of fullrmc stuff
(edit) @4427   3 years vondreele fullrmc fixes
(edit) @4425   3 years vondreele fix generation of fullrmc pdb file for structures with partial …
(edit) @4424   3 years toby fix RB selection with 1 RB
(edit) @4423   3 years vondreele fix to RMC stuff
(edit) @4422   3 years vondreele more fullrmc stuff
(edit) @4420   3 years vondreele improvements to fullrmc interface
(edit) @4418   3 years vondreele change macromolecular default drawing from sticks (slow) to van der …
(edit) @4417   3 years vondreele further enhancements of the fullrmc - GSAS-II interface; now does atom …
(edit) @4415   3 years vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4405   3 years vondreele continue fullrmc interface work fix bad PatternId? problem in Texture GUI
(edit) @4404   3 years vondreele revise RMCProfile/fullrmc GUI for data files - better interface & has …
(edit) @4401   3 years vondreele Add texture index & esd to texture results - all 3 different cases. …
(edit) @4400   3 years vondreele add rigid body save to make new pdb file with properly named atoms - …
(edit) @4399   3 years toby major refactoring & corrections to ISODISTORT mode import and computations
(edit) @4398   3 years vondreele fix abc* transform for layers
(edit) @4397   3 years vondreele fullrmc interface for run & view done (for now)
(edit) @4389   3 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 …
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