|
|
|
@3247
|
7 years |
vondreele |
implement pick of protein validation bar - new view point on structure …
|
|
|
|
@3245
|
7 years |
vondreele |
fix problem with incommensurate magnetic structures from CIFhklReader …
|
|
|
|
@3242
|
7 years |
vondreele |
implement calc of mean mustrain from generalized mustrain coefficients
|
|
|
|
@3239
|
7 years |
vondreele |
implement use of 2-site disordered amino acid residues in proteins: …
|
|
|
|
@3234
|
7 years |
vondreele |
new G2spc.SSChoice routine finds all allowed super space group symbols …
|
|
|
|
@3227
|
7 years |
vondreele |
incommensurate ndexing changes & fixes
|
|
|
|
@3225
|
7 years |
vondreele |
fix modulation phase
|
|
|
|
@3224
|
7 years |
vondreele |
fix phase offset in modulations
mark places to fix mag structure …
|
|
|
|
@3221
|
7 years |
vondreele |
fix import of magnetic structures from .EXP files
complete list of pre …
|
|
|
|
@3220
|
7 years |
vondreele |
minor fixes to commensurate magnetic cif import & display
|
|
|
|
@3219
|
7 years |
vondreele |
fix import mag commensurate structures - all drawn correctly now …
|
|
|
|
@3215
|
7 years |
vondreele |
mag incommensurate stuff
|
|
|
|
@3212
|
7 years |
vondreele |
fix problem of missing rd.MPhase in phase imports
work on display of …
|
|
|
|
@3211
|
7 years |
vondreele |
fix integer divide in wave display
some fixes to mcif import
|
|
|
|
@3210
|
7 years |
vondreele |
some fixes for magnetic incommensurate cifs - dealing with 2 different …
|
|
|
|
@3208
|
7 years |
vondreele |
fix transformation bug abc -> abc* needed transform of matrix - …
|
|
|
|
@3200
|
8 years |
vondreele |
fix bugs in various exporters for cif & pdb files.
allow for missing …
|
|
|
|
@3197
|
8 years |
vondreele |
Rearrange SingleStringDialog? window - put '?' at end of text box …
|
|
|
|
@3194
|
8 years |
vondreele |
fix to CifFile?
fixes to cbf & tif importers for new Pilatus 2M …
|
|
|
|
@3191
|
8 years |
vondreele |
fix integer divides in responding to unit cell changes on Unit Cells …
|
|
|
|
@3186
|
8 years |
vondreele |
revisions to integrate images so that masks are reused if not changed …
|
|
|
|
@3176
|
8 years |
vondreele |
Add A centered monoclinics to super symmetry ptssdict
Add import of …
|
|
|
|
@3172
|
8 years |
vondreele |
change from wx.DefaultSize? to our defaults if window size is 'None'
A …
|
|
|
|
@3171
|
8 years |
vondreele |
fix missing window size parameter
changes to super symmetry selection stuff
|
|
|
|
@3168
|
8 years |
vondreele |
fix phase data copy operations - needed copy.deepcopy in 2 places …
|
|
|
|
@3136
|
8 years |
vondreele |
make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
|
|
|
|
@3102
|
8 years |
toby |
docs for G2scripting; start thinking about how to postpone G2path.SetBinary?
|
|
|
|
@3097
|
8 years |
vondreele |
fix origin shift transformation & vec,matrix, vec transformations; now …
|
|
|
|
@2875
|
8 years |
toby |
Allow space group entry by number; move SGMessageBox to GSASIIctrls
|
|
|
|
@2809
|
8 years |
vondreele |
add new transform option for moving atoms from setting #1 --> #2
|
|
|
|
@2753
|
8 years |
vondreele |
minor shuffling about for atom constraints - no discernable impact …
|
|
|
|
@2567
|
9 years |
vondreele |
fix to export CIF sym. op. problem
use ValidatedTxtctrl? for all values …
|
|
|
|
@2549
|
9 years |
vondreele |
fix special position restrictions on Mx,MY,Mz on -1 site.
|
|
|
|
@2546
|
9 years |
vondreele |
cleanup of all GSASII main routines - remove unused variables, dead …
|
|
|
|
@2544
|
9 years |
vondreele |
major cleanup of unused variables, etc.
|
|
|
|
@2492
|
9 years |
vondreele |
fix handling of Lande g factor
fix Mag structure factor calcs - now OK …
|
|
|
|
@2486
|
9 years |
vondreele |
fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4) …
|
|
|
|
@2483
|
9 years |
vondreele |
fix site symmetry issues for magnetic moments on special positions
|
|
|
|
@2473
|
9 years |
vondreele |
work on magnetic structures - import from EXP, plotting, LS refine …
|
|
|
|
@2470
|
9 years |
vondreele |
magnetic structure editing/drawing work - includes site symm restrictions
|
|
|
|
@2468
|
9 years |
vondreele |
add dzero calc from compression 2D images
plot magnetic structures; …
|
|
|
|
@2467
|
9 years |
vondreele |
modify 2D strain Dcalc to be dmin+(dmax-dmin)/4. per Yan Gao
begin …
|
|
|
|
@2466
|
9 years |
vondreele |
implement user entered starting Marquardt lambda value (order of …
|
|
|
|
@2464
|
9 years |
vondreele |
magnetic space group work - spin flip display
|
|
|
|
@2461
|
9 years |
vondreele |
magnetic space group determination done
|
|
|
|
@2458
|
9 years |
vondreele |
Mag space group work
|
|
|
|
@2406
|
9 years |
vondreele |
change spin flip from red/black to -1/1
|
|
|
|
@2402
|
9 years |
vondreele |
a patch for use of old fortran binaries
|
|
|
|
@2401
|
9 years |
vondreele |
begin adding magnetism; change space group fortran code
modify …
|
|
|
|
@2367
|
9 years |
vondreele |
add display of inverse pole figure for each histogram - works but are …
|
|
|
|
@2289
|
9 years |
vondreele |
fixed interpretation of space group symbols with :1/2 at end …
|
|
|
|
@2158
|
9 years |
vondreele |
Add C1 to Bravais lattice tables - future use
some replacement of …
|
|
|
|
@2136
|
9 years |
vondreele |
fix indexing problem in 32 bit versions - Skip in ProgressDialog? …
|
|
|
|
@2075
|
10 years |
vondreele |
explicit plot destroy when GSAS2 closes
work on scrolling on phase …
|
|
|
|
@2062
|
10 years |
vondreele |
exclude non variable SS parms from constraint lists
define ZigZag? & …
|
|
|
|
@2061
|
10 years |
vondreele |
modify export app peak lists to include d-spacing as a column
fix 2x …
|
|
|
|
@2025
|
10 years |
vondreele |
|
|
|
|
@1975
|
10 years |
toby |
Address unit test problem with MoveToUnitCell?
|
|
|
|
@1958
|
10 years |
vondreele |
add r-values by SS index
add a fade for frac modulation of atoms in …
|
|
|
|
@1957
|
10 years |
vondreele |
work on SS structure factors
some refactoring of SS special pos code …
|
|
|
|
@1956
|
10 years |
vondreele |
fix (again) fill unit cell, dynamic SS drawing & GenAtom? issues - now …
|
|
|
|
@1955
|
10 years |
vondreele |
Add error message for TOF calibration if peak positions weren't fitted …
|
|
|
|
@1954
|
10 years |
vondreele |
add print line whwn lambda is changed in Levenberg-Marquardt …
|
|
|
|
@1953
|
10 years |
vondreele |
code simplification in FillUnitCell? & MoveToUnitCell?
fix error in GenAtom?
|
|
|
|
@1951
|
10 years |
vondreele |
implement drawing of incommensurate structures - live variation wrt …
|
|
|
|
@1950
|
10 years |
vondreele |
more work on SS special pos.
|
|
|
|
@1948
|
10 years |
vondreele |
modify SS special position code
|
|
|
|
@1917
|
10 years |
vondreele |
better handling of nonmerohedral twins
|
|
|
|
@1873
|
10 years |
vondreele |
add remaining ortho super space group symbols & check all - all done!
|
|
|
|
@1832
|
10 years |
toby |
bug fix in unused grid code; doc fixes and cleanup
|
|
|
|
@1747
|
10 years |
vondreele |
a few more SS site symmetries
|
|
|
|
@1715
|
10 years |
vondreele |
make plot styles global instead of individual; now qplot, dplot work …
|
|
|
|
@1709
|
10 years |
toby |
change sphinx docs links; rebuild & fixing minor formatting
|
|
|
|
@1699
|
10 years |
vondreele |
rework the DData window - now shows only one histogram at a time. …
|
|
|
|
@1695
|
10 years |
vondreele |
4/m ss site symmetries seem now all ok
|
|
|
|
@1692
|
10 years |
vondreele |
further work on SS special position parameter restrictions - …
|
|
|
|
@1658
|
10 years |
vondreele |
correct bugs in single crystal cif output - now good for TOF data …
|
|
|
|
@1643
|
10 years |
vondreele |
fix input of TOF hkl data
fix bond angle calculations
fix 2D & 3D hkl …
|
|
|
|
@1638
|
10 years |
vondreele |
remove status bar from restraint pages. Wasn't used & failed for …
|
|
|
|
@1637
|
10 years |
vondreele |
fixes to peak indexing routines; new Inst argument for getHKLpeak …
|
|
|
|
@1636
|
10 years |
vondreele |
modulation constraints for mono & ortho are now OK.
|
|
|
|
@1635
|
10 years |
vondreele |
modulation functions & constraints
|
|
|
|
@1630
|
10 years |
vondreele |
add export routine for tables of x,y0,y1,y2,... for multiple powder …
|
|
|
|
@1625
|
10 years |
vondreele |
add a parameter to result from G2stIO.GetPhaseData?
add modulation …
|
|
|
|
@1615
|
11 years |
vondreele |
more work on incommensurate wave input to LS
fix FillAtomLookup? …
|
|
|
|
@1613
|
11 years |
vondreele |
missing menu items in PDF controls
trap PDF plotting if no PDF to plot …
|
|
|
|
@1612
|
11 years |
vondreele |
Set up SS atom defaults
fix "config" error
|
|
|
|
@1611
|
11 years |
vondreele |
revision to GSASII.BAT - new citation for small angle
allow super …
|
|
|
|
@1606
|
11 years |
vondreele |
more FillAtomLookUp? errors
a few more orthorhombic SS symbols
some …
|
|
|
|
@1602
|
11 years |
vondreele |
fix SaveIntegration? - wrong default for Index Peaks List
add some more …
|
|
|
|
@1598
|
11 years |
vondreele |
insure super lattice reflection set is unique reflections only
fix …
|
|
|
|
@1587
|
11 years |
vondreele |
use successive approx. to get d from TOF
allow sorting on …
|
|
|
|
@1578
|
11 years |
vondreele |
add wx.Yield in RefineBox?
refactor indexing for normal & superlattice …
|
|
|
|
@1572
|
11 years |
vondreele |
complete SS indexing, apply hklm extinction rules
cleanup indexing, …
|
|
|
|
@1571
|
11 years |
vondreele |
fix typos in small angle tutorials
add menu with copy & reset to …
|
|
|
|
@1570
|
11 years |
vondreele |
fix to G2strIO for space group output.
finish interpretation of super …
|
|
|
|
@1569
|
11 years |
vondreele |
Make 222, mm2, m2m & 2mm SS work. Fill some SS choices
|
|
|
|
@1568
|
11 years |
vondreele |
revise super space group to reflect latest table of unique SS groups …
|
|
|
|
@1567
|
11 years |
vondreele |
fixups of some tetragonals & hexagonals - now confirmed by B. …
|
|
|
|
@1565
|
11 years |
vondreele |
super symmetry stuff - all complete except orthorhombic
|
|
|
|
