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|
@3003
|
8 years |
vondreele |
more development of protein validation - still not correct
substitute …
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|
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|
@3000
|
8 years |
toby |
make the two frame version the trunk as we hit version 3000
|
|
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|
@2871
|
8 years |
vondreele |
change ContourColor? default back to Paired even if it is 12 color …
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|
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|
@2863
|
8 years |
vondreele |
extend contour color selection to include reversed ones (doubles the …
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|
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|
@2860
|
8 years |
vondreele |
a bit more of protein validation
|
|
|
|
@2859
|
8 years |
vondreele |
partial implementation of protein check function - not done yet
|
|
|
|
@2858
|
8 years |
vondreele |
fix Pawley restraint problem
force skip of disordered residues in pdb …
|
|
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|
@2854
|
8 years |
vondreele |
implement Hessian SVD refinement option (no Levenberg-Marquardt). …
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|
|
|
@2853
|
8 years |
vondreele |
remove a 'exposed' test print statement
add a print of SVD zeros …
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|
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|
@2847
|
8 years |
vondreele |
turn off debug in TIF reader
provide better(?) trap for LinAlgErrors? …
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|
|
|
@2846
|
8 years |
vondreele |
implement SVD inversion (Moore Penrose invert routine) in Hessian LSQ …
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|
|
|
@2840
|
8 years |
vondreele |
fix PDB importer & reimport atoms
rework RB GUI - now shows just one …
|
|
|
|
@2839
|
8 years |
vondreele |
fix numpy divide issues inquaternions
|
|
|
|
@2838
|
8 years |
vondreele |
add a bit of printing to LS & show no. of penalty fxns
|
|
|
|
@2775
|
8 years |
toby |
make autoint polltime adjustable
|
|
|
|
@2764
|
8 years |
toby |
formatting changes for docs; add debug to conf.py
|
|
|
|
@2755
|
8 years |
vondreele |
extend Export HKLs for powder data to include most all columns in …
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|
|
|
@2571
|
8 years |
vondreele |
fix to charge flipping - a new numpy problem
|
|
|
|
@2546
|
9 years |
vondreele |
cleanup of all GSASII main routines - remove unused variables, dead …
|
|
|
|
@2544
|
9 years |
vondreele |
major cleanup of unused variables, etc.
|
|
|
|
@2522
|
9 years |
vondreele |
Do Ivo's changes & some more work on mag derivatives.
|
|
|
|
@2466
|
9 years |
vondreele |
implement user entered starting Marquardt lambda value (order of …
|
|
|
|
@2448
|
9 years |
vondreele |
fix error in getCellEsd - bad v*mat*v inner product. Cell esds now OK
|
|
|
|
@2330
|
9 years |
vondreele |
angle esds now calculated for seq tables
|
|
|
|
@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 …
|
|
|
|
@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
|
|
|
|
