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@2329
|
9 years |
vondreele |
sequential table distance & angle now OK, esds for distance OK, non …
|
|
|
|
@2328
|
9 years |
vondreele |
seq dist table entries & plot now have sus computed from v-cov matrix
|
|
|
|
@2327
|
9 years |
vondreele |
dist & angles now work for seq results table; esds are fake
|
|
|
|
@2326
|
9 years |
vondreele |
add more to angle calc
|
|
|
|
@2321
|
9 years |
vondreele |
start on CalcDistSig? & AddAngleDialog? from tablet
|
|
|
|
@2319
|
9 years |
vondreele |
remove stray print & add \n to Dist argument for better column heading …
|
|
|
|
@2318
|
9 years |
vondreele |
Add atom-atom distance to seq results table - needs debugging
|
|
|
|
@2314
|
9 years |
vondreele |
change Levenberg/Marquardt? lambda max to 103 from 105 (it was …
|
|
|
|
@2313
|
9 years |
toby |
remove unused pylab reference
|
|
|
|
@2311
|
9 years |
vondreele |
add tracking of 5 user selected reflection phases during charge …
|
|
|
|
@2301
|
9 years |
vondreele |
add FindAllNeighbors? to G2math for finding all symm equiv neighbors …
|
|
|
|
@2275
|
9 years |
vondreele |
add warning for high Levenberg-Marquardt lambda.
|
|
|
|
@2166
|
9 years |
vondreele |
add GetMeanWave? to G2math to return Ka-bar
more work on Stacking …
|
|
|
|
@2154
|
9 years |
vondreele |
remove range restriction on LGmix - inhibited doing refinements
do …
|
|
|
|
@2132
|
9 years |
vondreele |
more rationalization of FWHM calculations
|
|
|
|
@2129
|
9 years |
vondreele |
revisions to FWHM calculations - some math errors fixed
implement …
|
|
|
|
@2115
|
9 years |
vondreele |
remove im from SStructureFactor arguments (always = 1 & not needed) …
|
|
|
|
@2110
|
9 years |
vondreele |
add menu item for global setting of wave vary parameters - TBD
split …
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|
|
|
@2089
|
9 years |
vondreele |
fix mod vector derivs
work on ZigZag/Block? derivs - seem ok on value & …
|
|
|
|
@2084
|
9 years |
vondreele |
fix bug in TOF iparm reading
remove extraneous code in G2imgGUI …
|
|
|
|
@2080
|
10 years |
vondreele |
revert on dmin for 4D charge flip
|
|
|
|
@2079
|
10 years |
vondreele |
new importer for hk6 files from 15ID
|
|
|
|
@2077
|
10 years |
vondreele |
refactor wave data display to do one atom at a time instead of a long GUI
|
|
|
|
@2075
|
10 years |
vondreele |
explicit plot destroy when GSAS2 closes
work on scrolling on phase …
|
|
|
|
@2074
|
10 years |
vondreele |
miscount fix to Block modulation fxn
|
|
|
|
@2073
|
10 years |
vondreele |
numeric derivatives for ZigZag/Block? waves
|
|
|
|
@2072
|
10 years |
vondreele |
replace local codes with routines for ZgZag/Block? wave calcs.
|
|
|
|
@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 …
|
|
|
|
@2064
|
10 years |
vondreele |
more fixed to SS modulation display & Refine listing
|
|
|
|
@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 …
|
|
|
|
@2060
|
10 years |
vondreele |
revise 64bit fortran libraries for linux
|
|
|
|
@2053
|
10 years |
vondreele |
good SS xyz modulation derivatives
|
|
|
|
@2052
|
10 years |
vondreele |
relax cell order rules for C- ortho & C-mono cell indexing
change …
|
|
|
|
@2050
|
10 years |
vondreele |
include Bank no in Instrument parameters - no check yet
expand range …
|
|
|
|
@2046
|
10 years |
vondreele |
some work on SS derivs.
|
|
|
|
@2043
|
10 years |
vondreele |
some SS deriv work
trap G2frame.PatternId? = None (or 0) in …
|
|
|
|
@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. …
|
|
|
|
@2025
|
10 years |
vondreele |
|
|
|
|
@2014
|
10 years |
vondreele |
remove Phi from Modulation & ModulationDerv? args. Not needed
|
|
|
|
@2009
|
10 years |
vondreele |
remove 4Dfourier menu from Wave Data page (best done from General …
|
|
|
|
@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
|
|
|
|
@1996
|
10 years |
vondreele |
fix Fade problem
ModulationDeriv? work
twin sf error fixed
|
|
|
|
@1995
|
10 years |
vondreele |
fix SS atom plotting problem
SS map scale issue
|
|
|
|
@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
|
|
|
|
@1984
|
10 years |
vondreele |
some SS derv work
|
|
|
|
@1981
|
10 years |
vondreele |
fixes to modulation plots & 3D & 4D Fourier map processing
|
|
|
|
@1980
|
10 years |
vondreele |
refBlk=100 version of SStructureFactor - works
|
|
|
|
@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 & …
|
|
|
|
@1974
|
10 years |
vondreele |
good step in ss structure factor clc.
|
|
|
|
@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 …
|
|
|
|
@1956
|
10 years |
vondreele |
fix (again) fill unit cell, dynamic SS drawing & GenAtom? issues - now …
|
|
|
|
@1954
|
10 years |
vondreele |
add print line whwn lambda is changed in Levenberg-Marquardt …
|
|
|
|
@1952
|
10 years |
vondreele |
Add modulation of thermal parameters to drawing
|
|
|
|
@1951
|
10 years |
vondreele |
implement drawing of incommensurate structures - live variation wrt …
|
|
|
|
@1935
|
10 years |
vondreele |
apply Uiso (equiv) for H-atom generation/update
revise H-atom addition …
|
|
|
|
@1930
|
10 years |
vondreele |
allow exclude atoms from H-atom position calcs.
hydrogen add …
|
|
|
|
@1929
|
10 years |
vondreele |
fix sign error in getRho 8-pt interpolation
|
|
|
|
@1928
|
10 years |
vondreele |
fix error in Fourier calc.
new getRho routine
new add OH hydrogens …
|
|
|
|
@1927
|
10 years |
vondreele |
more hydrogen add work
|
|
|
|
@1926
|
10 years |
vondreele |
Work on add Hydrogens
|
|
|
|
@1925
|
10 years |
vondreele |
create AddHatomDialog? & work on OnHydAtomAdd?
allow reading of .cor …
|
|
|
|
@1845
|
10 years |
vondreele |
fix to texture refine weights
|
|
|
|
@1839
|
10 years |
vondreele |
provide graphical display for texture fit, change weighting scheme & …
|
|
|
|
@1837
|
10 years |
vondreele |
fix Mass problem on 1st LS if General not visited after atoms added …
|
|
|
|
@1830
|
10 years |
vondreele |
change ftol on texture refinement - stop on real convergence
improve …
|
|
|
|
@1806
|
10 years |
vondreele |
add 'L' option to plot/not plot lines between points in seqPlots
|
|
|
|
@1800
|
10 years |
vondreele |
show no. space group extinct reflections in HKLF data - rejected from …
|
|
|
|
@1799
|
10 years |
vondreele |
trap missing data error
numpy array sph.harm. texture fit function & …
|
|
|
|
@1792
|
10 years |
vondreele |
remove Exceptions from seqRefine; now returns & makes Message dialog …
|
|
|
|
@1790
|
10 years |
vondreele |
remove unused FORPI from G2strMath
New fitTexture routine to use seq …
|
|
|
|
@1786
|
10 years |
vondreele |
fix anomalous dispersion calcs.
fix SC weights on derivatives
|
|
|
|
@1780
|
10 years |
vondreele |
force collapse of all children when main tree item is collapsed
begin …
|
|
|
|
@1683
|
10 years |
vondreele |
further fixes to FindMolecule? - remove SymOp? stuff; not needed & …
|
|
|
|
@1674
|
10 years |
vondreele |
bad response for extended structures & assemble molecule - now fixed
|
|
|
|
@1673
|
10 years |
vondreele |
add a Copy plot controls to the PWDR/SASD data window. It copies the …
|
|
|
|
@1669
|
10 years |
vondreele |
trap IndexErrors? in GetTypeName? & sortArray
add FindMolecule? to G2math …
|
|
|
|
@1659
|
10 years |
vondreele |
get fourier density min/max & keep them
enter fourier min/max into cif file
|
|
|
|
@1655
|
10 years |
vondreele |
add a Show/Hide? command in the phase/data menu
add importer for ISIS …
|
|
|
|
@1646
|
10 years |
vondreele |
allow search for negative density peaks in charge flip and Fourier …
|
|
|
|
@1645
|
10 years |
vondreele |
define a mapDataType? for the data type used to make the …
|
|
|
|
@1643
|
10 years |
vondreele |
fix input of TOF hkl data
fix bond angle calculations
fix 2D & 3D hkl …
|
|
|
|
@1639
|
10 years |
vondreele |
remove a couple of error messages from G2math.
implement use of …
|
|
|
|
@1635
|
10 years |
vondreele |
modulation functions & constraints
|
|
|
|
@1630
|
10 years |
vondreele |
add export routine for tables of x,y0,y1,y2,... for multiple powder …
|
|
|
|
