source: trunk/GSASIIphsGUI.py

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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) @1933   7 years vondreele remove old reflection style patches in G2phsGUI & G2plot fix hkl & …
(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) @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) @1918   7 years vondreele further mods on twins
(edit) @1917   7 years vondreele better handling of nonmerohedral twins
(edit) @1915   7 years vondreele start on riding constraints - works for atom frac,x,y,z; skipping u's …
(edit) @1908   7 years vondreele Add save of pole figures in popLA format
(edit) @1906   7 years vondreele set lowest map search to 1.0 (from 10.)
(edit) @1897   7 years vondreele fix unused histogram bug in G2strIO, uncomment dFdbab lines (they …
(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) @1875   7 years vondreele add Flack parameter to GUI (commented out for now)
(edit) @1852   7 years vondreele addmtexture analysis tutorial to list in G2ctrls remove Clear Texture …
(edit) @1839   7 years vondreele provide graphical display for texture fit, change weighting scheme & …
(edit) @1837   7 years vondreele fix Mass problem on 1st LS if General not visited after atoms added …
(edit) @1835   7 years vondreele fix problem with deleting/inserting data into phases fix plot problem …
(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) @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) @1823   7 years toby revise paint of data tab
(edit) @1809   7 years vondreele fix crash in texture GUI fix shift arrow problem at end of sequence
(edit) @1807   7 years vondreele remove some (now) dead code fix shift-arrow for stepping thru tree …
(edit) @1806   7 years vondreele add 'L' option to plot/not plot lines between points in seqPlots
(edit) @1804   7 years vondreele fix bug on Copy sel sample parms (bad plot) implement 3D pole …
(edit) @1800   7 years vondreele show no. space group extinct reflections in HKLF data - rejected from …
(edit) @1796   7 years vondreele fix to selected copy - bug if nothing selected!
(edit) @1792   7 years vondreele remove Exceptions from seqRefine; now returns & makes Message dialog …
(edit) @1790   7 years vondreele remove unused FORPI from G2strMath New fitTexture routine to use seq …
(edit) @1785   7 years vondreele Add new routine to GSAS.py, StartProject?, called by both OpenFile? & …
(edit) @1780   7 years vondreele force collapse of all children when main tree item is collapsed begin …
(edit) @1778   7 years vondreele allow Refine texture menu item to appear; use DestroyChildren? to clear …
(edit) @1776   7 years vondreele remove Copy, Copy flags buttons from Data display; add them as menu …
(edit) @1773   7 years vondreele provide sig,gam & FWHM in export of PWDR reflection set as csv & txt …
(edit) @1772   7 years vondreele fix a copy flags error in DData add Compute average for columns in Seq …
(edit) @1770   7 years vondreele moved MultipleChoicesDialog? and SingleChoiceDialog? from G2grid to G2ctrls
(edit) @1762   7 years vondreele fix exports of reflection csv & txt files to work for CW & TOF data as …
(edit) @1731   7 years vondreele fixes to DData plotting for mustrain/size
(edit) @1699   7 years vondreele rework the DData window - now shows only one histogram at a time. …
(edit) @1694   7 years vondreele some missing stuff in PWDR[0] dictionary add new fxn to G2img - …
(edit) @1691   7 years toby Change CallAfter? to CallLater? to avoid crashes on Mac
(edit) @1674   7 years vondreele bad response for extended structures & assemble molecule - now fixed
(edit) @1669   7 years vondreele trap IndexErrors? in GetTypeName? & sortArray add FindMolecule? to G2math …
(edit) @1668   7 years vondreele Attempt at a molecule builder in Atoms - seems to work in some cases
(edit) @1663   7 years vondreele change default single crystal extinction coeff to 1e-7 from 1e-10 fix …
(edit) @1658   7 years vondreele correct bugs in single crystal cif output - now good for TOF data …
(edit) @1657   7 years toby migrate help from G2grid; set instparms in Powder imports; seach for …
(edit) @1655   7 years vondreele add a Show/Hide? command in the phase/data menu add importer for ISIS …
(edit) @1646   7 years vondreele allow search for negative density peaks in charge flip and Fourier …
(edit) @1639   7 years vondreele remove a couple of error messages from G2math. implement use of …
(edit) @1635   7 years vondreele modulation functions & constraints
(edit) @1633   7 years vondreele fix wx 3.0.x problem with Size on Progress bars in G2phsGUI & G2pwdGUI …
(edit) @1629   7 years vondreele fix 1st time atom draw problems
(edit) @1625   7 years vondreele add a parameter to result from G2stIO.GetPhaseData? add modulation …
(edit) @1623   8 years vondreele remove stray prints double up modulation plot set roll of 4D map to …
(edit) @1622   8 years vondreele add 4D charge flipping - works to give 3D structure; only enabled for …
(edit) @1615   8 years vondreele more work on incommensurate wave input to LS fix FillAtomLookup?
(edit) @1614   8 years vondreele Fix PDF plots & PDF Controls window issue SS names now fixed LS input …
(edit) @1612   8 years vondreele Set up SS atom defaults fix "config" error
(edit) @1611   8 years vondreele revision to GSASII.BAT - new citation for small angle allow super …
(edit) @1610   8 years toby fix atom pointer reference
(edit) @1609   8 years toby more work on phase rename: reflection lists
(edit) @1606   8 years vondreele more FillAtomLookUp? errors a few more orthorhombic SS symbols some …
(edit) @1605   8 years toby add code to prevent blank phase names
(edit) @1604   8 years vondreele make modulation wave maps fix atom index bugs begin modulated …
(edit) @1601   8 years vondreele remove some more (3+2) & (3+3) supersymmetry stuff begin …
(edit) @1599   8 years vondreele rationalize SS, RB & normal atom data; atId is after U23 followed by …
(edit) @1598   8 years vondreele insure super lattice reflection set is unique reflections only fix …
(edit) @1596   8 years vondreele some bug fixes
(edit) @1595   8 years vondreele change ValEsd? to round at 3.16228 =sqrt(10); same as old GSAS add mod. …
(edit) @1594   8 years vondreele begin Pawley refinement stuff for incommensurate structures Pawley SS …
(edit) @1590   8 years toby update grid cell editor for wx2.9+ change (see …
(edit) @1589   8 years toby 2 bugs: import phase w/invalid element; prevent 3 overlapped buttons …
(edit) @1581   8 years vondreele fix problem editing R3cR lattice parameters - incorrect angle index …
(edit) @1578   8 years vondreele add wx.Yield in RefineBox? refactor indexing for normal & superlattice …
(edit) @1548   8 years vondreele more super structure stuff - now some in unit cell indexing now using …
(edit) @1547   8 years vondreele change "Crystal size" to "Domain size" use lookups for allowed super …
(edit) @1545   8 years toby fix tab selection (again); clean up some menus
(edit) @1540   8 years toby fix select tab for older wx
(edit) @1538   8 years toby simplify Select tab for phases to look up text from menu item; old …
(edit) @1530   8 years vondreele supersymmetry modifications & revise space group display/print to give …
(edit) @1529   8 years vondreele revise display of space group info so that operators are in lined up …
(edit) @1523   8 years toby change isinstance in patch code
(edit) @1515   8 years vondreele allow '#' comments in GSAS iparm files. add class G2ColumnIDDialog for …
(edit) @1506   8 years vondreele break ReadPowderInstprm? into two pieces; OpenPowderInstprm? is new. …
(edit) @1503   8 years vondreele begin incommensurate structure stuff -new importers for SHELX HKLF5 …
(edit) @1493   8 years vondreele set move=True for GenAtom? call for FillUnitCell? show bin width in …
(edit) @1489   8 years vondreele correct Uij to U6 conversions Uij = Uk/2 for i != j; k > 2 in …
(edit) @1486   8 years toby minor bugs
(edit) @1474   8 years vondreele 1st MC/SA tutorial various MC/SA fixes fix to background peak fitting …
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