|
|
|
@2862
|
8 years |
vondreele |
comment out GetFobsSq? from errRefine - should save time recalculating …
|
|
|
|
@2858
|
8 years |
vondreele |
fix Pawley restraint problem
force skip of disordered residues in pdb …
|
|
|
|
@2838
|
8 years |
vondreele |
add a bit of printing to LS & show no. of penalty fxns
|
|
|
|
@2837
|
8 years |
vondreele |
fix aniso Uij derivatives - were messing up Uii on trig/hex 3-fold axes
|
|
|
|
@2815
|
8 years |
vondreele |
sign changes & fix error in texture & Pawley restraints
|
|
|
|
@2808
|
8 years |
vondreele |
small fixes to reflectometry calcs.
fix Hessian restraint bug - wrong …
|
|
|
|
@2797
|
8 years |
vondreele |
fix simulation problem when calc intensities too small
|
|
|
|
@2754
|
8 years |
vondreele |
fix "off-by-one" problem in powder profiles; calc missed last point - …
|
|
|
|
@2753
|
8 years |
vondreele |
minor shuffling about for atom constraints - no discernable impact …
|
|
|
|
@2752
|
8 years |
vondreele |
fix (again) a LeBail? bug on loading a new phase
|
|
|
|
@2750
|
8 years |
vondreele |
fix issues with adding new phase, forgetting to add atoms to it,
and …
|
|
|
|
@2732
|
8 years |
vondreele |
finish up LeBail? extraction option
|
|
|
|
@2728
|
8 years |
vondreele |
disable LeBail? stuff - messed up Rietveld.
|
|
|
|
@2727
|
8 years |
vondreele |
fix issue with formula volume in PDF creation
block Lebail selection …
|
|
|
|
@2718
|
8 years |
vondreele |
implement LaBail? - not finished.
|
|
|
|
@2715
|
8 years |
vondreele |
put histogram numbers in sorted order for View LS parms
remove some …
|
|
|
|
@2695
|
8 years |
vondreele |
use min(intensity) as default for PDF Flat Bkg - gives better start …
|
|
|
|
@2616
|
8 years |
vondreele |
add Durbin-Watson statistic to refinement results for PWDR data
some …
|
|
|
|
@2598
|
8 years |
vondreele |
serviceable derivatives for mag moments - not perfect except for …
|
|
|
|
@2596
|
8 years |
vondreele |
tidy up PDF setup - add IofQmin? default
something that works for 1D …
|
|
|
|
@2550
|
9 years |
vondreele |
fix binary import for Bruker raw files
fix issues for new atoms in mag …
|
|
|
|
@2548
|
9 years |
vondreele |
put profiler into testDeriv.py
|
|
|
|
@2546
|
9 years |
vondreele |
cleanup of all GSASII main routines - remove unused variables, dead …
|
|
|
|
@2539
|
9 years |
vondreele |
fix to unicode character in directory name problem
numerous unused …
|
|
|
|
@2534
|
9 years |
vondreele |
fix exp importer for magnetic structures - mishandled U's
|
|
|
|
@2523
|
9 years |
vondreele |
fix errors in Frac function/derivs for magnetic structures
|
|
|
|
@2522
|
9 years |
vondreele |
Do Ivo's changes & some more work on mag derivatives.
|
|
|
|
@2520
|
9 years |
vondreele |
remove unused & commented Srr fctr & deriv routines
Mag moment …
|
|
|
|
@2512
|
9 years |
vondreele |
remove 'constraint' and 'restraint' from Consraints & Restraints tabs …
|
|
|
|
@2508
|
9 years |
vondreele |
fix move difference curve problem
mag derivs are better but still not …
|
|
|
|
@2506
|
9 years |
vondreele |
some work on automatic mag constraints
move a dlg.Destroy() in …
|
|
|
|
@2501
|
9 years |
vondreele |
fix (again!) mag moment drawings
clean up testDeriv
|
|
|
|
@2500
|
9 years |
vondreele |
protect a dlg in DoIndexPeaks?
fix a lost G2frame.LimitsTable? - need to …
|
|
|
|
@2499
|
9 years |
vondreele |
move setting of G2frame.HKL from MakeReflectionTable? to ShowReflTable?; …
|
|
|
|
@2497
|
9 years |
vondreele |
further work on mag derivatives all seem ok except Mx, My, & Mz
|
|
|
|
@2495
|
9 years |
vondreele |
some cleanup of Data tab
fix (!) crash after Refine for Costraints & …
|
|
|
|
@2493
|
9 years |
vondreele |
add display of phase weight fraction to DData tab
|
|
|
|
@2492
|
9 years |
vondreele |
fix handling of Lande g factor
fix Mag structure factor calcs - now OK …
|
|
|
|
@2491
|
9 years |
vondreele |
fix bug for call to GetPhaseData? in export phase
put in stub for …
|
|
|
|
@2486
|
9 years |
vondreele |
fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4) …
|
|
|
|
@2484
|
9 years |
vondreele |
fix transform to properly move magnetic moments (if space group is not …
|
|
|
|
@2483
|
9 years |
vondreele |
fix site symmetry issues for magnetic moments on special positions
|
|
|
|
@2481
|
9 years |
vondreele |
force Transform to delete nonmagnetic atoms if phase made magnetic & …
|
|
|
|
@2480
|
9 years |
vondreele |
add make magnetic phase to General/Transform? option
trap missing rigid …
|
|
|
|
@2478
|
9 years |
vondreele |
work up to magnetic structure factor calcs.
|
|
|
|
@2405
|
9 years |
vondreele |
fix missing 'Modulated' key problem
|
|
|
|
@2401
|
9 years |
vondreele |
begin adding magnetism; change space group fortran code
modify …
|
|
|
|
@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 …
|
|
|
|
