source: trunk/GSASIIlattice.py

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Diff Rev Age Author Log Message
(edit) @4998   2 months toby partial fix of magnetic constraints (still need to deal w/unvaried …
(edit) @4974   3 months vondreele fix single crystal merge routines (missing Instrument Parameters) add …
(edit) @4885   5 months vondreele insert missing '\' in docs correct Sm154 neutron scattering length …
(edit) @4881   5 months vondreele color nonpositive definita thermal parameters in red in Atom list
(edit) @4880   5 months toby implement constraints in scriptable, part 3; misc docs fixes
(edit) @4862   6 months vondreele add A-centered monoclinic to list of indexable lattices. Fix a number …
(edit) @4826   7 months vondreele fix PDF GUI stuff transmission as percent, plot limits for g(r) fix …
(edit) @4818   7 months vondreele Add new routine RBsymCheck to G2lat - it checks RB atom positions for …
(edit) @4810   7 months vondreele fix depreciation warning in G2indx.findMV fix numpy round bug in …
(edit) @4792   8 months toby check in changes to allow cctbx to use DoIndexPeaks and !refinePeaks
(edit) @4791   8 months toby docs chapter numbering
(edit) @4636   11 months toby fixes for sphinx docs
(edit) @4582   12 months vondreele New image calibration/integration routines for 2-theta stepped …
(edit) @4531   14 months vondreele remove q-plot & d-plot options for Limits PWDR plot some cleanup in …
(edit) @4519   14 months vondreele G2fpaGUI - minor cleanup G2lattice - test on 'T' instead of 'C' so …
(edit) @4440   16 months vondreele fix atom draw update problem when atoms not in unit cell2Arelated …
(edit) @4434   16 months vondreele Change Force=True for anisotropic atms in call to GenAtom? in …
(edit) @4421   16 months toby add R.B. extractor; misc doc updates; plt bug after strip Hs; grid …
(edit) @4415   17 months vondreele change export_PDB to handle fullrmc pdb files implement Wenqian's mod …
(edit) @4268   20 months vondreele fixes to RMCProfile - GSAS-II stuff. works with x-ray F(Q), etc.
(edit) @4248   21 months vondreele changes to RMCProfile GUI now saves settings diff curve for G(R) plot …
(edit) @4213   21 months toby multiple small changes to allow docs build under 3.x
(edit) @4195   22 months vondreele add a find utility to GSASIIfiles for finding a file within a …
(edit) @4175   2 years vondreele fix transform for abc* matrix transposed; fix rounding issue fro …
(edit) @3888   2 years vondreele provide contour plot (not finished yet) on structure drawing
(edit) @3801   3 years vondreele combine cell2AB & Gmat2AB in G2lat fixes to mag. str. fctr. math. …
(edit) @3783   3 years vondreele fix Bruker read problem - checked with 1 & 2 block RAW 1.01 files add …
(edit) @3774   3 years vondreele fix super indexing problem in transposeHKLF fix reflection generation …
(edit) @3736   3 years vondreele modifications to allow Load Unit Cell command for incommensurate …
(edit) @3720   3 years toby correct lattice docs; try new IPython 1st for IPyBreak
(edit) @3716   3 years vondreele implement new version of SUBGROUPS & k-SUBGROUPDMAG that return …
(edit) @3686   3 years vondreele install new use of Bilbao site - call SUBGROUPS for making subgroup …
(edit) @3685   3 years vondreele Add progress bar for processing k-SUBGROUPSMAG results - it does take …
(edit) @3659   3 years vondreele apparent fix to P_A 21/c --> P 21/c mono transform; loose mag face …
(edit) @3658   3 years vondreele more fix of incommensurate bug fix of some mag mono transforms to …
(edit) @3657   3 years vondreele un do fix in version 3466 - broke all incommensurate structures add …
(edit) @3656   3 years vondreele skip P_A --> P_I conversion: fails add status bar note for Try …
(edit) @3654   3 years vondreele fix to bug if no atom types selected for mag atom check add code to …
(edit) @3646   3 years vondreele modify UseMagAtomDialog? to have ifOK option - only OK button G2phsGUI) …
(edit) @3638   3 years vondreele implement a count of unique magnetic atoms for each result from …
(edit) @3636   3 years vondreele Add BNS sub 'I' to possible axes list Add Magnetic-IV to tutorial list …
(edit) @3633   3 years vondreele extend Unit Cells List Bravais lattice choices to include Ammm and …
(edit) @3622   3 years vondreele fix for P2221 problem - shift of 1/400 needed
(edit) @3621   3 years vondreele Modify Transform tool to allow setting spins & displaying operators …
(edit) @3617   3 years vondreele fix mag space group counts fix k-SUBGROUPSMAG k-vec input fix lattice …
(edit) @3596   3 years vondreele fix OnTransform? for magnetic phases to give correct atom sites/symmetry
(edit) @3594   3 years vondreele fix vector problem in FindNonstandard? that messed up nonstandard atom …
(edit) @3591   3 years vondreele work on FindNonstandard? for mag space groups enhance UseMagAtomDialog?
(edit) @3590   3 years vondreele make some definitions of missing histogram varbs sort out …
(edit) @3589   3 years vondreele fixes to Bilbao mag symm stuff - now gets nonstd. sp.grp. correct with …
(edit) @3587   3 years vondreele further work on magnetic structures: now proper symmetry processing of …
(edit) @3586   3 years vondreele rename MiltiFloatDialog? to MultiDataDialog? - better now that it does …
(edit) @3585   3 years vondreele change Bilbao dialog to use fractions for kx,ky,kz (not decimals) - …
(edit) @3583   3 years vondreele fixes so orthorhombic mag space groups from Bilbao conserve axes - …
(edit) @3579   3 years vondreele fix transformation error for mag cells disable formation of magnetic …
(edit) @3568   3 years vondreele finish interface with k-SUBGROUPSMAG output - selection of space group …
(edit) @3474   3 years vondreele remove wx.Validator_IsSilent(): wx.Bell() from 2 places in G2ctrlGUI; …
(edit) @3406   3 years vondreele fix Transform to create correct(?) constraints between lattices, atom …
(edit) @3403   3 years vondreele fix a deleted phase problem in powder plots fix uaniso transformation …
(edit) @3402   3 years vondreele fix missing 'linescan' problem in old files fix cell/atom …
(edit) @3346   3 years vondreele fix the 1,1,1,90,90,90 problem for lattice parm default - 2 places
(edit) @3136   4 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3103   4 years vondreele show seq. result in structure drawing - steps thru histograms changing …
(edit) @3097   4 years vondreele fix origin shift transformation & vec,matrix, vec transformations; now …
(edit) @3092   4 years vondreele change # decimal places on pseudovariables from 3 to 5 fix bug on …
(edit) @3000   4 years toby make the two frame version the trunk as we hit version 3000
(edit) @2802   4 years toby updates for doc build
(edit) @2775   4 years toby make autoint polltime adjustable
(edit) @2764   4 years toby formatting changes for docs; add debug to conf.py
(edit) @2560   5 years vondreele make A2Gmat return np.arrays put in spinners for Background & …
(edit) @2546   5 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2512   5 years vondreele remove 'constraint' and 'restraint' from Consraints & Restraints tabs …
(edit) @2486   5 years vondreele fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4) …
(edit) @2484   5 years vondreele fix transform to properly move magnetic moments (if space group is not …
(edit) @2482   5 years vondreele allow atom constraints between phases
(edit) @2481   5 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2480   5 years vondreele add make magnetic phase to General/Transform? option trap missing rigid …
(edit) @2476   5 years vondreele Add new feature to structure plots - display an hkl plane or stack of …
(edit) @2473   5 years vondreele work on magnetic structures - import from EXP, plotting, LS refine …
(edit) @2470   5 years vondreele magnetic structure editing/drawing work - includes site symm restrictions
(edit) @2430   5 years vondreele force limits from d-min to be within allowed range & less than 168.5 …
(edit) @2369   5 years vondreele revisions to inverse pole figure calcs - now close to correct symmetry
(edit) @2367   5 years vondreele add display of inverse pole figure for each histogram - works but are …
(edit) @2233   5 years vondreele force transposed phase atoms to be in unit cell modify structure plot …
(edit) @2232   5 years vondreele fix atom transform problem with incomplete structures
(edit) @2228   5 years vondreele fixes to Transform of unit cell contents
(edit) @2219   5 years vondreele allow fractions in transformation matrix/vector elements fix cell …
(edit) @2218   5 years vondreele work on cell transformations - fills new cell with unique atom set, …
(edit) @2212   5 years vondreele Implement 'abc*' as one of the 'Common' cell transformations. …
(edit) @2154   6 years vondreele remove range restriction on LGmix - inhibited doing refinements do …
(edit) @2147   6 years vondreele handle TOF profile type=2 iparm files (e.g. for GEM) implement …
(edit) @2146   6 years vondreele improve HKL transformation; include set of common choices & trap failures
(edit) @2144   6 years vondreele Merge finished - all Laue groups (1/-1) checked OK
(edit) @2143   6 years vondreele fix cif UIJ order of keys - values OK work on hkl merge all but 321 & …
(edit) @2140   6 years vondreele tighten up zclip for zone 3D hkl plots show transformation rule on …
(edit) @2139   6 years vondreele fix multiple image problem in clibration/display, etc. more Laue …
(edit) @2138   6 years vondreele Add a Use data menu item in the phase Data tab to allow global …
(edit) @2136   6 years vondreele fix indexing problem in 32 bit versions - Skip in ProgressDialog?
(edit) @2135   6 years vondreele more fixes to peak exports to get correct FWHM refactor Merge GUI
(edit) @2131   6 years vondreele revise Laue group lists
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