source: trunk

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Diff Rev Age Author Log Message
(edit) @1940   7 years vondreele use atom types in H-atom add; cleanup HydId? dict when H-atoms deleted
(edit) @1939   7 years vondreele change atom naming conventions - remove '()' and H atoms are numbered …
(edit) @1938   7 years vondreele H atoms now inserted into Atom list after their attchment (C, N or O)
(edit) @1936   7 years vondreele Add a printed "score" for unique peaks determination Add "2-theta" to …
(edit) @1935   7 years vondreele apply Uiso (equiv) for H-atom generation/update revise H-atom addition …
(edit) @1934   7 years vondreele fix on self.HKL error
(edit) @1933   7 years vondreele remove old reflection style patches in G2phsGUI & G2plot fix hkl & …
(edit) @1932   7 years vondreele fix problems with plotting & phase handling when there is no structure …
(edit) @1931   7 years vondreele Autoupdate of atom drawing table and drawing after LS refinement and …
(edit) @1930   7 years vondreele allow exclude atoms from H-atom position calcs. hydrogen add …
(edit) @1929   7 years vondreele fix sign error in getRho 8-pt interpolation
(edit) @1928   7 years vondreele fix error in Fourier calc. new getRho routine new add OH hydrogens …
(edit) @1927   7 years vondreele more hydrogen add work
(edit) @1926   7 years vondreele Work on add Hydrogens
(edit) @1925   7 years vondreele create AddHatomDialog? & work on OnHydAtomAdd? allow reading of .cor …
(edit) @1924   7 years vondreele work on H-atom riding constraints extend "short" phase names to full …
(edit) @1923   7 years vondreele further twin work
(edit) @1922   7 years vondreele fix 1 atom powder bug implement merohedral twins of nonmerohedral twin …
(edit) @1921   7 years vondreele twin derivatives now OK.
(edit) @1920   7 years vondreele modify the pack-f.for code to read rectangular MAR images (NX != NY …
(edit) @1919   7 years vondreele Twin derivatives
(edit) @1918   7 years vondreele further mods on twins
(edit) @1917   7 years vondreele better handling of nonmerohedral twins
(edit) @1916   7 years vondreele now read mar2560 image files
(edit) @1915   7 years vondreele start on riding constraints - works for atom frac,x,y,z; skipping u's …
(edit) @1914   7 years vondreele now process non merohedral twins - still some problems
(edit) @1913   7 years vondreele fix sfact importers so twin id=1 by default GUI details for twins fixed
(edit) @1912   7 years vondreele more twin stuff - nonmerohedral mods refl[3] now twin id not mul.
(edit) @1911   7 years toby add new tutorial & cleanup
(edit) @1910   7 years vondreele fix reading run-on numbers in Shelx HKLF 4 files implement all I/O for …
(edit) @1909   7 years vondreele fix import names for HKLF files - now explicit Shelx names fix …
(edit) @1908   7 years vondreele Add save of pole figures in popLA format
(edit) @1907   7 years vondreele comment out the G2plotNB.clear in OnRefine? so that the new plot will …
(edit) @1906   7 years vondreele set lowest map search to 1.0 (from 10.)
(edit) @1903   7 years vondreele
(edit) @1902   7 years vondreele suppress editing of 1st twin element; it is always the identity matrix …
(edit) @1901   7 years toby allow makeBat to be run from inside Canopy
(edit) @1898   7 years vondreele new constraint option - constrain atom variables as a set; constrain …
(edit) @1897   7 years vondreele fix unused histogram bug in G2strIO, uncomment dFdbab lines (they …
(edit) @1896   7 years vondreele add auto constraint for TwinFr? sum = 1.0 fix TwinFr? derivative - now …
(edit) @1895   7 years vondreele fixes to background & twin stuff
(edit) @1894   7 years vondreele Twins & Flack parameter can't exist together - make each exclusive …
(edit) @1893   7 years toby fix background fitting by interpolation
(edit) @1892   7 years toby treat mis-aligned numbers as zero
(edit) @1891   7 years vondreele modify Twin GUI - single refinement flag all derivatives OK except …
(edit) @1890   7 years vondreele fix Flack derivative & other adjustments to single crystal derivatives
(edit) @1889   7 years toby Add fixed background points; animate dragging points and lines; add …
(edit) @1888   7 years vondreele
(edit) @1887   7 years vondreele default new twin to inversion twin - usual case fix twin results …
(edit) @1886   7 years vondreele refactor StructureFactor2 & StructureFactorDerv? for twinning - deriv …
(edit) @1885   7 years vondreele reload atoms now registered in General
(edit) @1884   7 years vondreele remove some unused imports add merohedral/pseudomerohedral Twin Laws …
(edit) @1883   7 years vondreele revise cif importer to handle atoms without type. Atom name is …
(edit) @1882   7 years vondreele fix bug in G2plot that only shows up in Anaconda pythons
(edit) @1881   7 years toby fix bugs in single crystal editing as well as problems with …
(edit) @1880   7 years vondreele fix wx bug in SetMapPeaksText? - 'GridWindow?' vs 'grid window' add …
(edit) @1879   7 years vondreele Flack now refining
(edit) @1878   7 years vondreele refactor DDataGUI - mostly move event routines to be inside respective …
(edit) @1877   7 years vondreele another Flack fix
(edit) @1876   7 years vondreele Flack fix
(edit) @1875   7 years vondreele add Flack parameter to GUI (commented out for now)
(edit) @1874   7 years vondreele minor formatting change for TOF peak fitting fix powder extinction & …
(edit) @1873   7 years vondreele add remaining ortho super space group symbols & check all - all done!
(edit) @1871   7 years toby add missing tutorials
(edit) @1869   7 years vondreele test super space group symbols
(edit) @1868   7 years toby error in tutorial link
(edit) @1866   7 years vondreele Add TOF single crystal tutorial to list
(edit) @1864   7 years vondreele revise single crystal derivatives - now same as for old GSAS Scale & …
(edit) @1863   7 years vondreele fix file name in error msg
(edit) @1862   7 years vondreele remove print
(edit) @1861   7 years vondreele fix missing data error messages
(edit) @1860   7 years vondreele
(edit) @1859   7 years toby fix for windows files with spaces
(edit) @1858   7 years toby add windows installer
(edit) @1857   7 years vondreele worki on derivatives - Fix Uij derivative (i!=j)
(edit) @1852   7 years vondreele addmtexture analysis tutorial to list in G2ctrls remove Clear Texture …
(edit) @1850   7 years toby fix empty directories
(edit) @1845   7 years vondreele fix to texture refine weights
(edit) @1844   7 years vondreele fix math error in inverse pole figure OnMotion? - needed Bmat not Amat
(edit) @1843   7 years vondreele put ';' in Debye fxn background terms (was ':') fix mask issue with …
(edit) @1842   7 years vondreele typo! not setRef should be seqRef
(edit) @1841   7 years vondreele small fix in ExportCells? seqRefine now ignores phase texture
(edit) @1840   7 years vondreele Add an export routine (NB: not in exports!) for Unit Cell results as …
(edit) @1839   7 years vondreele provide graphical display for texture fit, change weighting scheme & …
(edit) @1838   7 years vondreele fix problem reading TOF powder data
(edit) @1837   7 years vondreele fix Mass problem on 1st LS if General not visited after atoms added …
(edit) @1836   7 years vondreele add Prfo to export powder reflections as txt & csv fix G2ctrls (remove …
(edit) @1835   7 years vondreele fix problem with deleting/inserting data into phases fix plot problem …
(edit) @1834   7 years vondreele redefine azimuthal angle in Sample Parms as the center of the …
(edit) @1833   7 years toby prev. ver. also fixed linux menu problem; missed one doc correction
(edit) @1832   7 years toby bug fix in unused grid code; doc fixes and cleanup
(edit) @1831   7 years toby move remaining generic controls to G2ctrls
(edit) @1830   7 years vondreele change ftol on texture refinement - stop on real convergence improve …
(edit) @1829   7 years vondreele fix importers for HIPD & HIPPO data
(edit) @1828   7 years toby more tweaks on phase data; keeps selected histogram across phase
(edit) @1827   7 years toby fix scrollbar problems in many places; phase data in particular
(edit) @1826   7 years vondreele some adjustments to DDataGUI.
(edit) @1825   7 years toby move Texture index
(edit) @1824   7 years toby move Texture index
(edit) @1823   7 years toby revise paint of data tab
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