|
|
|
@4888
|
2 years |
vondreele |
define Uani as 1/3 trace of diagonalized U matrix in export cif
|
|
|
|
@4887
|
2 years |
toby |
deal with 0 on elem sym; save binary path; support ..._exec in config
|
|
|
|
@4886
|
2 years |
vondreele |
fix reference to masked arrays x,yobs.…
|
|
|
|
@4885
|
2 years |
vondreele |
insert missing '\' in docs
correct Sm154 neutron scattering length …
|
|
|
|
@4884
|
2 years |
toby |
add all cell params to CIF when Dij values are used
|
|
|
|
@4883
|
2 years |
toby |
CIF multiblock export: set temperature in Phase
|
|
|
|
@4882
|
2 years |
toby |
new routine: getCellSU
|
|
|
|
@4881
|
2 years |
vondreele |
color nonpositive definita thermal parameters in red in Atom list
|
|
|
|
@4880
|
2 years |
toby |
implement constraints in scriptable, part 3; misc docs fixes
|
|
|
|
@4879
|
2 years |
toby |
implement constraints in scriptable, part 2
|
|
|
|
@4878
|
2 years |
toby |
implement constraints in scriptable, part 1
|
|
|
|
@4877
|
2 years |
toby |
fix read w/blank name
|
|
|
|
@4876
|
2 years |
toby |
fix cell offsets in CIF export
|
|
|
|
@4875
|
2 years |
vondreele |
Add Nvar to Notebook entry for LS refinement result
|
|
|
|
@4874
|
2 years |
toby |
fix flag on new file
|
|
|
|
@4873
|
2 years |
toby |
add tutorial to index/web page
|
|
|
|
@4872
|
2 years |
toby |
export project to giant ASCII file; add CIF tutorial; set misc svn flags
|
|
|
|
@4871
|
2 years |
toby |
normalized plotting: reset scale
|
|
|
|
@4870
|
2 years |
toby |
problem with limits applied to plotting of wrong histogram; add …
|
|
|
|
@4869
|
2 years |
toby |
.Raise() is causing crashes, use only on wx.Dialog or wx.Frame
|
|
|
|
@4868
|
2 years |
toby |
fix back print issue + some CIF fixes
|
|
|
|
@4867
|
2 years |
vondreele |
fixes to incommensurate structure refinement
|
|
|
|
@4866
|
2 years |
vondreele |
monoclinic indexing returns proper reduced cells
|
|
|
|
@4865
|
2 years |
vondreele |
fixes to monoclinic A,C,I centered cell indexing (still need to do P) …
|
|
|
|
@4864
|
2 years |
vondreele |
proper fix to bond restraint bug
|
|
|
|
@4863
|
2 years |
vondreele |
fix 2 bugs in macromolecular restraints
|
|
|
|
@4862
|
2 years |
vondreele |
add A-centered monoclinic to list of indexable lattices.
Fix a number …
|
|
|
|
@4861
|
2 years |
toby |
fix Bob's RB constraint fix
|
|
|
|
@4860
|
2 years |
vondreele |
change titles & labels for shift/esd plot since it plots intiial …
|
|
|
|
@4859
|
2 years |
vondreele |
use new symmetry constraint scheme in MakeRBParms
|
|
|
|
@4858
|
2 years |
vondreele |
undo "fix" to covariance plot y-axis tick labels
|
|
|
|
@4857
|
2 years |
vondreele |
Add new button to Covariance page - Show last shift/esd bar plot
Add …
|
|
|
|
@4856
|
2 years |
toby |
full CIF fixes
|
|
|
|
@4855
|
2 years |
vondreele |
Add new option to AtomModify? in G2phsGUI - 'Uij' - converts Uiso to …
|
|
|
|
@4854
|
2 years |
vondreele |
apply scheme used for Uiso symmetry constraints to all other symmetry …
|
|
|
|
@4853
|
2 years |
vondreele |
fix to development of Uij constraints for atoms on 3 folds; lines …
|
|
|
|
@4852
|
2 years |
vondreele |
clarify text about constraints in ShowLSParms
put a wx.Raise in for …
|
|
|
|
@4851
|
2 years |
toby |
reformat equivalence pairs as Bob prefers
|
|
|
|
@4850
|
2 years |
vondreele |
fix LeBail? test to skip HKLF histograms in G2strMain
fix DBW access …
|
|
|
|
@4849
|
2 years |
toby |
apply symmetry constraints on rigid body origin; show position vars …
|
|
|
|
@4848
|
2 years |
vondreele |
implement the show/hide systematic absences in single crystal …
|
|
|
|
@4847
|
2 years |
vondreele |
Add (TBD) hide/showtoggle for single crystal systematic extinctions in …
|
|
|
|
@4846
|
2 years |
toby |
save GPX before OnFileSave?
|
|
|
|
@4845
|
2 years |
toby |
Tutorial #50 now in web page
|
|
|
|
@4844
|
2 years |
toby |
Le Bail tutorial; pretty up tutorial table
|
|
|
|
@4843
|
2 years |
toby |
fix Le Bail issues: LB before refinement; bug for combined fits; …
|
|
|
|
@4842
|
2 years |
toby |
fix Refine Cell enable after cell copy; misc wx4.1 fixes
|
|
|
|
@4841
|
2 years |
toby |
fix bind problem w/Sequential plots; open sequential fit tree item on start
|
|
|
|
@4840
|
2 years |
toby |
LeBail? issues: bug on zero cycles fixed; new LeBail? fit menu item; …
|
|
|
|
@4839
|
2 years |
vondreele |
change formatting for scale/phase fraction in G2ddataGUI & G2strIO now …
|
|
|
|
@4838
|
2 years |
vondreele |
comment out MakeDrawAtom? in G2constrGUI & make the call to …
|
|
|
|
@4837
|
2 years |
vondreele |
change line styles in fprme f' & f" plot.
add a Raise for the …
|
|
|
|
@4836
|
2 years |
vondreele |
Change status bar to show useful message about right click when …
|
|
|
|
@4835
|
2 years |
toby |
fix tick animation with weight (w) plot; unable to fix seq plot update …
|
|
|
|
@4834
|
2 years |
vondreele |
change 'RBf' to 'RBVf' & 'RBRf' as appropriate.
|
|
|
|
@4833
|
2 years |
toby |
popup menu for GSGrids; split off sequential display; rename File menu …
|
|
|
|
@4832
|
2 years |
vondreele |
fix gaim map calc to include cylindrical sample absorption
fix phase …
|
|
|
|
@4831
|
2 years |
vondreele |
Fix SHELX hkl importer to deal with 3 digit hkls
|
|
|
|
@4830
|
2 years |
vondreele |
show more places in Absorb output
improve image absorption calcs for …
|
|
|
|
@4829
|
2 years |
toby |
minor bugs: site sym for wrong RB; GUI stuff; force RB edit before …
|
|
|
|
@4828
|
2 years |
vondreele |
another fix to delete vector RB
|
|
|
|
@4827
|
2 years |
vondreele |
fix bug deleting vector RB
|
|
|
|
@4826
|
2 years |
vondreele |
fix PDF GUI stuff transmission as percent, plot limits for g(r)
fix …
|
|
|
|
@4825
|
2 years |
toby |
remove unused & deleted hists from seq ref; option to remove hists …
|
|
|
|
@4824
|
2 years |
vondreele |
add new refinable RB parameter for atom site fraction - always there; …
|
|
|
|
@4823
|
2 years |
toby |
fix naming of new variable constraints; label them & improve …
|
|
|
|
@4822
|
2 years |
toby |
Warn if param limits on constrained vars
|
|
|
|
@4821
|
2 years |
toby |
new peakfit mode in scripting: allow peak width terms to remain …
|
|
|
|
@4820
|
2 years |
vondreele |
remove masks from argument list for MakeGainMap? - not used
Tweak gain …
|
|
|
|
@4819
|
2 years |
toby |
seq ref: fix & edit phase vars for 1 hist; spyder conveniences; …
|
|
|
|
@4818
|
2 years |
vondreele |
Add new routine RBsymCheck to G2lat - it checks RB atom positions for …
|
|
|
|
@4817
|
2 years |
vondreele |
fix a contour level bug - crash when there isn't any
|
|
|
|
@4816
|
2 years |
vondreele |
fix crash in RepaintRBInfo for Vector RBs
|
|
|
|
@4815
|
2 years |
vondreele |
fix problem of shifting RB origin; changed atom fractions!
|
|
|
|
@4814
|
2 years |
toby |
Add 'V' option (vector only) for rigid body fitting -- cleanup
|
|
|
|
@4813
|
2 years |
toby |
Add 'V' option (vector only) for rigid body fitting
|
|
|
|
@4812
|
2 years |
vondreele |
Add Cycle XYZ button on residue RB GUI & add description to help text …
|
|
|
|
@4811
|
2 years |
toby |
more wx4.1 & help button fixes; fix OnLeave? if called when a window is …
|
|
|
|
@4810
|
2 years |
vondreele |
fix depreciation warning in G2indx.findMV
fix numpy round bug in …
|
|
|
|
@4809
|
2 years |
toby |
display more Residue rigid body info; better docs
|
|
|
|
@4808
|
2 years |
vondreele |
Correct values in Compton table as pointed out by Laszlo Temleitner.
|
|
|
|
@4807
|
2 years |
vondreele |
improvement to excluded region operation - now will immediately …
|
|
|
|
@4806
|
2 years |
vondreele |
remove bigSizer from UpdatePWHKPlot - use mainSizer = vertical box …
|
|
|
|
@4805
|
2 years |
toby |
start replacing dataWindow.GetSizer? with .SetSizer? since Sizer could …
|
|
|
|
@4804
|
2 years |
toby |
fix change in MPL posy & posx to nonpositive
|
|
|
|
@4803
|
2 years |
toby |
don't reuse dataWindow sizer for background or PWDR; plotting: reset f …
|
|
|
|
@4802
|
2 years |
vondreele |
upon integration add Dark, Background & Gain map info to Comments
|
|
|
|
@4801
|
2 years |
toby |
Cleanup deleted hists in Phase/data; improve help button location; …
|
|
|
|
@4800
|
2 years |
toby |
finish up docs cleanups
|
|
|
|
@4799
|
2 years |
toby |
work on docs
|
|
|
|
@4798
|
2 years |
toby |
work on docs
|
|
|
|
@4797
|
2 years |
toby |
work on docs
|
|
|
|
@4796
|
2 years |
vondreele |
patch for missing 'Gain map' data item
|
|
|
|
@4795
|
2 years |
toby |
work on docs
|
|
|
|
@4794
|
2 years |
toby |
work on docs
|
|
|
|
@4793
|
2 years |
toby |
work on docs
|
|
|
|
@4792
|
2 years |
toby |
check in changes to allow cctbx to use DoIndexPeaks and !refinePeaks
|
|
|
|
@4791
|
2 years |
toby |
docs chapter numbering
|
|
|
|
@4790
|
2 years |
vondreele |
fix aspect for hkl plots - reflections now circles independent of …
|
|
|
|
@4789
|
2 years |
toby |
switch to new HessianLSQ; Ouch#4 msg in GUI; misc wx4.1 fixes; docs …
|
|
|
|
