|
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|
@2240
|
9 years |
vondreele |
Trap bad cell refinement in Rietveld
|
|
|
|
@2155
|
9 years |
vondreele |
fix bug - Mustrain: should be Mustrain; everywhere
|
|
|
|
@2130
|
9 years |
vondreele |
fix refinement with excluded regions & correctly show reflection list …
|
|
|
|
@2123
|
9 years |
vondreele |
code cleanup & simplification in StructureFactor? & Dervs
block …
|
|
|
|
@2122
|
9 years |
vondreele |
minor fixes in Twin structure factor calcs
|
|
|
|
@2121
|
9 years |
vondreele |
fix errors in StructureFactorDerv2; only apparent in TOF XN refinements
|
|
|
|
@2115
|
9 years |
vondreele |
remove im from SStructureFactor arguments (always = 1 & not needed) …
|
|
|
|
@2111
|
9 years |
vondreele |
fix to mod vec edit & search
comment out unused StructureFactorDerv? …
|
|
|
|
@2110
|
9 years |
vondreele |
add menu item for global setting of wave vary parameters - TBD
split …
|
|
|
|
@2097
|
9 years |
vondreele |
name fix in AtomTypeSelect? - remove ( & )
split StructureFactorDeriv? …
|
|
|
|
@2096
|
9 years |
vondreele |
a bit more blocked derivative work - Babinet parms now OK.
|
|
|
|
@2094
|
9 years |
vondreele |
implement reflection block processing for sf derivatives for non …
|
|
|
|
@2089
|
9 years |
vondreele |
fix mod vector derivs
work on ZigZag/Block? derivs - seem ok on value & …
|
|
|
|
@2078
|
10 years |
vondreele |
fix initial refinement of HKLF Scale problem; now estimates Scale if …
|
|
|
|
@2076
|
10 years |
vondreele |
fix TOF bugs in G2index & SStructureFactor
|
|
|
|
@2075
|
10 years |
vondreele |
explicit plot destroy when GSAS2 closes
work on scrolling on phase …
|
|
|
|
@2070
|
10 years |
vondreele |
remove extraneous argument from G2mth.posFourier
work on ZigZag/Block? …
|
|
|
|
@2067
|
10 years |
vondreele |
Refactor SS modulation & deriv functions - split nonHKLM part from …
|
|
|
|
@2061
|
10 years |
vondreele |
modify export app peak lists to include d-spacing as a column
fix 2x …
|
|
|
|
@2052
|
10 years |
vondreele |
relax cell order rules for C- ortho & C-mono cell indexing
change …
|
|
|
|
@2046
|
10 years |
vondreele |
some work on SS derivs.
|
|
|
|
@2041
|
10 years |
vondreele |
enter space group (R -3 c) for Alumina image calibrant - gives better …
|
|
|
|
@2040
|
10 years |
vondreele |
make sure XSC is reflection import default Type
convert Biso to Uiso …
|
|
|
|
@2038
|
10 years |
vondreele |
add betaij2Uij to G2lattice
revisions to SS structure factor calcs. …
|
|
|
|
@2024
|
10 years |
vondreele |
dmin in indexing of unit cells is now taken directly from the powder …
|
|
|
|
@2014
|
10 years |
vondreele |
remove Phi from Modulation & ModulationDerv? args. Not needed
|
|
|
|
@2006
|
10 years |
vondreele |
minor work on SS structure factors
|
|
|
|
@2005
|
10 years |
vondreele |
add print every 100 refl. in structurefactorderv routines
fix atom loc …
|
|
|
|
@2004
|
10 years |
vondreele |
SS derivative work
|
|
|
|
@2000
|
10 years |
vondreele |
fix structure factor & derivatives for single crystal & twins
fix …
|
|
|
|
@1999
|
10 years |
vondreele |
|
|
|
|
@1996
|
10 years |
vondreele |
fix Fade problem
ModulationDeriv? work
twin sf error fixed
|
|
|
|
@1993
|
10 years |
vondreele |
numerical derivatives for x modulations - work but slow
show density …
|
|
|
|
@1992
|
10 years |
vondreele |
fix SS position derivative error
|
|
|
|
@1990
|
10 years |
vondreele |
Structure factor derivs for SS continued…
|
|
|
|
@1988
|
10 years |
vondreele |
fix atom id problem in AddRestraints?
refactor Modulation & …
|
|
|
|
@1987
|
10 years |
vondreele |
set up wave derivatives
|
|
|
|
@1986
|
10 years |
vondreele |
OpenGL.GLE doesn't seem to work - only used for proteins
fix …
|
|
|
|
@1984
|
10 years |
vondreele |
some SS derv work
|
|
|
|
@1980
|
10 years |
vondreele |
refBlk=100 version of SStructureFactor - works
|
|
|
|
@1979
|
10 years |
vondreele |
fix to SS structure factor now works
start SSderiv & block hkl processing
|
|
|
|
@1978
|
10 years |
vondreele |
fix to update reflections in HKLplot
remove ZigZag? from incommensurate …
|
|
|
|
@1977
|
10 years |
vondreele |
More modulation structure factor stuff, begin SSF derivatives
|
|
|
|
@1976
|
10 years |
vondreele |
fix bug in plotting 3D HKLs
SS str. Fctr. mods - add site fraction & …
|
|
|
|
@1973
|
10 years |
vondreele |
fix plot error after refine; GetPatternTreeItemId? returned zero If so …
|
|
|
|
@1970
|
10 years |
vondreele |
Add pygauleg to pypowder.for - recompile Win2.7 & Win2.7-64
work on SS …
|
|
|
|
@1966
|
10 years |
vondreele |
new 3D HKL plot commands for selecting view axes & set a zone plot - …
|
|
|
|
@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 …
|
|
|
|
@1955
|
10 years |
vondreele |
Add error message for TOF calibration if peak positions weren't fitted …
|
|
|
|
@1924
|
10 years |
vondreele |
work on H-atom riding constraints
extend "short" phase names to full …
|
|
|
|
@1923
|
10 years |
vondreele |
further twin work
|
|
|
|
@1922
|
10 years |
vondreele |
fix 1 atom powder bug
implement merohedral twins of nonmerohedral twin …
|
|
|
|
@1921
|
10 years |
vondreele |
twin derivatives now OK.
|
|
|
|
@1919
|
10 years |
vondreele |
Twin derivatives
|
|
|
|
@1918
|
10 years |
vondreele |
further mods on twins
|
|
|
|
@1917
|
10 years |
vondreele |
better handling of nonmerohedral twins
|
|
|
|
@1915
|
10 years |
vondreele |
start on riding constraints - works for atom frac,x,y,z; skipping u's …
|
|
|
|
@1914
|
10 years |
vondreele |
now process non merohedral twins - still some problems
|
|
|
|
@1913
|
10 years |
vondreele |
fix sfact importers so twin id=1 by default
GUI details for twins fixed
|
|
|
|
@1912
|
10 years |
vondreele |
more twin stuff - nonmerohedral mods
refl[3] now twin id not mul.
|
|
|
|
@1910
|
10 years |
vondreele |
fix reading run-on numbers in Shelx HKLF 4 files
implement all I/O for …
|
|
|
|
@1902
|
10 years |
vondreele |
suppress editing of 1st twin element; it is always the identity matrix …
|
|
|
|
@1897
|
10 years |
vondreele |
fix unused histogram bug in G2strIO, uncomment dFdbab lines (they …
|
|
|
|
@1896
|
10 years |
vondreele |
add auto constraint for TwinFr? sum = 1.0
fix TwinFr? derivative - now …
|
|
|
|
@1895
|
10 years |
vondreele |
fixes to background & twin stuff
|
|
|
|
@1894
|
10 years |
vondreele |
Twins & Flack parameter can't exist together - make each exclusive …
|
|
|
|
@1891
|
10 years |
vondreele |
modify Twin GUI - single refinement flag
all derivatives OK except …
|
|
|
|
@1890
|
10 years |
vondreele |
fix Flack derivative & other adjustments to single crystal derivatives
|
|
|
|
@1888
|
10 years |
vondreele |
|
|
|
|
@1887
|
10 years |
vondreele |
default new twin to inversion twin - usual case
fix twin results …
|
|
|
|
@1886
|
10 years |
vondreele |
refactor StructureFactor2 & StructureFactorDerv? for twinning - deriv …
|
|
|
|
@1884
|
10 years |
vondreele |
remove some unused imports
add merohedral/pseudomerohedral Twin Laws …
|
|
|
|
@1880
|
10 years |
vondreele |
fix wx bug in SetMapPeaksText? - 'GridWindow?' vs 'grid window'
add …
|
|
|
|
@1879
|
10 years |
vondreele |
Flack now refining
|
|
|
|
@1878
|
10 years |
vondreele |
refactor DDataGUI - mostly move event routines to be inside respective …
|
|
|
|
@1877
|
10 years |
vondreele |
another Flack fix
|
|
|
|
@1875
|
10 years |
vondreele |
add Flack parameter to GUI (commented out for now)
|
|
|
|
@1874
|
10 years |
vondreele |
minor formatting change for TOF peak fitting
fix powder extinction & …
|
|
|
|
@1864
|
10 years |
vondreele |
revise single crystal derivatives - now same as for old GSAS
Scale & …
|
|
|
|
@1862
|
10 years |
vondreele |
remove print
|
|
|
|
@1860
|
10 years |
vondreele |
|
|
|
|
@1857
|
10 years |
vondreele |
worki on derivatives - Fix Uij derivative (i!=j)
|
|
|
|
@1835
|
10 years |
vondreele |
fix problem with deleting/inserting data into phases
fix plot problem …
|
|
|
|
@1816
|
10 years |
vondreele |
fix penalty fxn bug
|
|
|
|
@1815
|
10 years |
vondreele |
revise MovePatternTreeToGrid? to have PickId? set near top & not in …
|
|
|
|
@1813
|
10 years |
vondreele |
revise GSAS-II exception handling - traps user aborts & I hope the bad …
|
|
|
|
@1812
|
10 years |
vondreele |
make new ranId for phases imported from gpx files
eliminate all raise …
|
|
|
|
@1810
|
10 years |
vondreele |
texture PO penalty fxn. now active
|
|
|
|
@1800
|
10 years |
vondreele |
show no. space group extinct reflections in HKLF data - rejected from …
|
|
|
|
@1798
|
10 years |
vondreele |
fix a problem witj Ka1/Ka2 data when last reflection Ka2 falls out …
|
|
|
|
@1797
|
10 years |
vondreele |
flag HKLF space group extinct reflections (mul=0) & not count them
|
|
|
|
@1793
|
10 years |
vondreele |
a few more corrections to texture stuff
|
|
|
|
@1792
|
10 years |
vondreele |
remove Exceptions from seqRefine; now returns & makes Message dialog …
|
|
|
|
@1791
|
10 years |
vondreele |
use sample angles in sp.harm. PO refinement for non Bragg-Brentano …
|
|
|
|
@1790
|
10 years |
vondreele |
remove unused FORPI from G2strMath
New fitTexture routine to use seq …
|
|
|
|
@1787
|
10 years |
vondreele |
remove user reject HKL selection from Reflection List
implement rule …
|
|
|
|
@1786
|
10 years |
vondreele |
fix anomalous dispersion calcs.
fix SC weights on derivatives
|
|
|
|
@1785
|
10 years |
vondreele |
Add new routine to GSAS.py, StartProject?, called by both OpenFile? & …
|
|
|
|
@1784
|
10 years |
vondreele |
Make F refinement the default
Add a clearreject option for HKLF …
|
|
|
|
