|
|
|
@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 …
|
|
|
|
@1626
|
10 years |
vondreele |
Changed "Transform atom " to "Transform draw atom" to fix menu problem …
|
|
|
|
@1625
|
10 years |
vondreele |
add a parameter to result from G2stIO.GetPhaseData?
add modulation …
|
|
|
|
@1622
|
10 years |
vondreele |
add 4D charge flipping - works to give 3D structure; only enabled for …
|
|
|
|
@1604
|
11 years |
vondreele |
make modulation wave maps
fix atom index bugs
begin modulated …
|
|
|
|
@1601
|
11 years |
vondreele |
remove some more (3+2) & (3+3) supersymmetry stuff
begin …
|
|
|
|
@1598
|
11 years |
vondreele |
insure super lattice reflection set is unique reflections only
fix …
|
|
|
|
@1595
|
11 years |
vondreele |
change ValEsd? to round at 3.16228 =sqrt(10); same as old GSAS
add mod. …
|
|
|
|
@1581
|
11 years |
vondreele |
fix problem editing R3cR lattice parameters - incorrect angle index …
|
|
|
|
@1531
|
11 years |
vondreele |
fix getVCOV; nonexistant parms return zero.
fix space group output in …
|
|
|
|
@1513
|
11 years |
toby |
update and rebuild docs
|
|
|
|
@1506
|
11 years |
vondreele |
break ReadPowderInstprm? into two pieces; OpenPowderInstprm? is new. …
|
|
|
|
@1474
|
11 years |
vondreele |
1st MC/SA tutorial
various MC/SA fixes
fix to background peak fitting …
|
|
|
|
@1464
|
11 years |
vondreele |
change sig-q & beta-q functionality to be 1/d2 - seems to work better
|
|
|
|
@1462
|
11 years |
vondreele |
add sig-2 to TOF profile coeff.
new d-spacing plot option
|
|
|
|
@1453
|
11 years |
vondreele |
get HKLF data type into RefDict?
create a SetDefaultDData routine in …
|
|
|
|
@1418
|
11 years |
vondreele |
fix HKLF imports for mmcif data
fix some nDig entries for …
|
|
|
|
@1415
|
11 years |
vondreele |
fixed errors in G2strIO: missing exclude of 'Source' for Iparm I/O …
|
|
|
|
@1363
|
11 years |
vondreele |
fix to error in restraint processing
|
|
|
|
@1282
|
11 years |
toby |
sequential refinement updates
|
|
|
|
@1244
|
11 years |
vondreele |
fix geometric correction in integrate - too many 1/cos(2-theta)
plot …
|
|
|
|
@1210
|
11 years |
vondreele |
constrast changed to substance
add absorption results to substances …
|
|
|
|
@1208
|
11 years |
vondreele |
complete contrast calculator for small angle data.
implement a Load …
|
|
|
|
@1207
|
11 years |
vondreele |
add contrast calculator GUI (does nothing yet) to SASD
fix notebook …
|
|
|
|
@1201
|
11 years |
vondreele |
remove bind to leave window in ValidatedTxtCtrl?; interfered with …
|
|
|
|
@1200
|
11 years |
vondreele |
fix error in covar calc!
|
|
|
|
@1146
|
12 years |
vondreele |
small mods
|
|
|
|
@1142
|
12 years |
vondreele |
add 2*Fo-Fc omit to Fourier map collection
|
|
|
|
@1116
|
12 years |
vondreele |
put in progress bar for omit map calculation
|
|
|
|
@1110
|
12 years |
vondreele |
removed Uniq % Phi from reflection data structure - make locally …
|
|
|
|
@1106
|
12 years |
vondreele |
modify reflection array to be a dictionary with 4 items: RefList?, …
|
|
|
|
@1097
|
12 years |
vondreele |
mods to restraint GUI & LS output for restraints
correct torsion & …
|
|
|
|
@1096
|
12 years |
vondreele |
oops - need the numpy random seed routine
|
|
|
|
@1095
|
12 years |
vondreele |
make seed %100000
|
|
|
|
@1094
|
12 years |
vondreele |
small correction on multi MC/SA
|
|
|
|
@1093
|
12 years |
vondreele |
better fix to random number start for multiprocessing
|
|
|
|
@1092
|
12 years |
vondreele |
remove GSASIIsolve - never will be used
put back matrix rescaling for …
|
|
|
|
@1091
|
12 years |
toby |
randomize parallel processes for MC/SA
|
|
|
|
@1083
|
12 years |
vondreele |
no fix to multiprocess on linux - restore to previous
|
|
|
|
@1082
|
12 years |
vondreele |
multiprocess MC/SA fix?
|
|
|
|
@1075
|
12 years |
vondreele |
implement new March-Dollase term in MC/SA
|
|
|
|
@1070
|
12 years |
vondreele |
fix MC/SA solution grid behavior
|
|
|
|
@1066
|
12 years |
vondreele |
more MC/SA fixes
|
|
|
|
@1065
|
12 years |
vondreele |
add MC refinement to MC/SA - works
|
|
|
|
@1064
|
12 years |
vondreele |
a correction to MC/SA math
|
|
|
|
@1063
|
12 years |
vondreele |
change sf calc timing for MC/SA
|
|
|
|
@1062
|
12 years |
vondreele |
a better MC/SA? Still checking it.
|
|
|
|
