source: trunk/GSASIIstrIO.py

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Diff Rev Age Author Log Message
(edit) @1886   10 years vondreele refactor StructureFactor2 & StructureFactorDerv? for twinning - deriv …
(edit) @1884   10 years vondreele remove some unused imports add merohedral/pseudomerohedral Twin Laws …
(edit) @1876   10 years vondreele Flack fix
(edit) @1875   10 years vondreele add Flack parameter to GUI (commented out for now)
(edit) @1861   10 years vondreele fix missing data error messages
(edit) @1857   10 years vondreele worki on derivatives - Fix Uij derivative (i!=j)
(edit) @1852   10 years vondreele addmtexture analysis tutorial to list in G2ctrls remove Clear Texture …
(edit) @1843   10 years vondreele put ';' in Debye fxn background terms (was ':') fix mask issue with …
(edit) @1842   10 years vondreele typo! not setRef should be seqRef
(edit) @1841   10 years vondreele small fix in ExportCells? seqRefine now ignores phase texture
(edit) @1820   10 years vondreele fix issues in reading powder peak lists (since TOF added) force reload …
(edit) @1815   10 years vondreele revise MovePatternTreeToGrid? to have PickId? set near top & not in …
(edit) @1813   10 years vondreele revise GSAS-II exception handling - traps user aborts & I hope the bad …
(edit) @1805   10 years toby fix bug on with unused constraints and with chained equivalences; …
(edit) @1800   10 years vondreele show no. space group extinct reflections in HKLF data - rejected from …
(edit) @1782   10 years vondreele fix display of fixed wavelength selection show no. user rejected refl. …
(edit) @1781   10 years vondreele fix bug from old Pref.Ori. not having penalty items Implement colors …
(edit) @1777   10 years vondreele fixes to SH texture penalty fxn
(edit) @1775   10 years vondreele fix to SH texture stuff
(edit) @1773   10 years vondreele provide sig,gam & FWHM in export of PWDR reflection set as csv & txt …
(edit) @1771   10 years vondreele revise spherical harmonics lst output to have reasonable line lengths
(edit) @1762   10 years vondreele fix exports of reflection csv & txt files to work for CW & TOF data as …
(edit) @1682   10 years vondreele do sums of Bragg intensity, and background terms put results into .lst file
(edit) @1664   10 years vondreele fix rhombohedral lattice constraints
(edit) @1663   10 years vondreele change default single crystal extinction coeff to 1e-7 from 1e-10 fix …
(edit) @1660   10 years vondreele fix crash in viewing PWDR data Limits add new item to PWDR data …
(edit) @1635   10 years vondreele modulation functions & constraints
(edit) @1630   10 years vondreele add export routine for tables of x,y0,y1,y2,... for multiple powder …
(edit) @1625   10 years vondreele add a parameter to result from G2stIO.GetPhaseData? add modulation …
(edit) @1618   11 years vondreele fix space group print in shelx export fix errors when data is deleted …
(edit) @1616   11 years vondreele oops forgot to remove a raise Exception
(edit) @1615   11 years vondreele more work on incommensurate wave input to LS fix FillAtomLookup? …
(edit) @1614   11 years vondreele Fix PDF plots & PDF Controls window issue SS names now fixed LS input …
(edit) @1604   11 years vondreele make modulation wave maps fix atom index bugs begin modulated …
(edit) @1597   11 years vondreele Incommensurate Pawley refinement works, including refinement of …
(edit) @1596   11 years vondreele some bug fixes
(edit) @1595   11 years vondreele change ValEsd? to round at 3.16228 =sqrt(10); same as old GSAS add mod. …
(edit) @1594   11 years vondreele begin Pawley refinement stuff for incommensurate structures Pawley SS …
(edit) @1570   11 years vondreele fix to G2strIO for space group output. finish interpretation of super …
(edit) @1559   11 years vondreele use deepcopy for various copy operations in G2ddataGUI use …
(edit) @1529   11 years vondreele revise display of space group info so that operators are in lined up …
(edit) @1523   11 years toby change isinstance in patch code
(edit) @1496   11 years vondreele Add sequential peak fitting. Change Back:n to Back;n for background …
(edit) @1490   11 years vondreele fix TOF t-bar reference "fix" TOF single xtal extinction?
(edit) @1489   11 years vondreele correct Uij to U6 conversions Uij = Uk/2 for i != j; k > 2 in …
(edit) @1483   11 years vondreele fix Export of HKLs from PWDR histograms
(edit) @1478   11 years vondreele Fix CW & TOF hydrostatic strain calculations & change disply formats …
(edit) @1475   11 years vondreele add MCSA tutorial to main gsasII.html web page change difB tern from …
(edit) @1460   11 years vondreele fix missing radius Factor for MC/SA plots add Prfo, Abs & xt to …
(edit) @1459   11 years vondreele add instrument parameters (flight path & detector 2-theta) needed for …
(edit) @1415   11 years vondreele fixed errors in G2strIO: missing exclude of 'Source' for Iparm I/O …
(edit) @1409   11 years toby more problems with older GPX files
(edit) @1360   11 years vondreele add SRM660b to ImageCalibrants?.py revamp element stuff to use …
(edit) @1312   11 years toby Parametric fit; work on PseudoVars? (more 2 come); minor code cleanups
(edit) @1299   11 years toby Set conf flags consistently for .py files
(edit) @1287   11 years toby Seq Ref: add pseudo var; open Seq Ref after refinement; highlight …
(edit) @1253   11 years vondreele fix James Hester's found typo in G2strIO IPG/TNNLS now works for Size …
(edit) @1248   11 years vondreele add setscale for SASD data don't square the 1/cos(2-theta) correction …
(edit) @1242   11 years vondreele minor mods to sequential refinement print controls output
(edit) @1181   11 years toby bypass format bug, add histogram prms to parmDict, more docs
(edit) @1175   12 years vondreele add surface roughness (Surotti model) to Bragg-Brentano sample …
(edit) @1160   12 years toby finish ISODISPLACE fixes; improve show var window; improve help …
(edit) @1145   12 years toby move DefaultControls? out of g2grid to avoid wx requirement; now import …
(edit) @1144   12 years vondreele fix bug in GetControls?
(edit) @1143   12 years toby rework constraints to handle names and refine flag for new var (input …
(edit) @1141   12 years toby minor tweaks: move indexing of Ids to histogram load, remove Type from …
(edit) @1138   12 years toby major constraints revision
(edit) @1137   12 years vondreele allow a 'None' for image calibrant to facilitate fitting single rings …
(edit) @1125   12 years vondreele StructureFactor2 does SF calculation for entire block of reflection - …
(edit) @1110   12 years vondreele removed Uniq % Phi from reflection data structure - make locally …
(edit) @1107   12 years vondreele make reflist np.array fix bug - hfx+'Type' needs to be in parmDict
(edit) @1106   12 years vondreele modify reflection array to be a dictionary with 4 items: RefList?, …
(edit) @1078   12 years vondreele fix a single crystal blunder
(edit) @1077   12 years toby cleanup plot & svn bugs; set missing keywords; CIF export done; update docs
(edit) @1057   12 years toby reorg UserCalibrants? into ImageCalibrants?; Add trim (whitespace) …
(edit) @1053   12 years toby fix mask with no excluded regions
(edit) @1045   12 years vondreele fix Fourier map problems - didn't like Fo<0. use ErrorDialog? for some …
(edit) @1042   12 years vondreele fixed HKLF data bug
(edit) @1038   12 years vondreele more work on residuals & cif files
(edit) @1030   12 years vondreele mods to CIF export add residuals to histogram GUI save histogram …
(edit) @1025   12 years vondreele fix excluded region problems
(edit) @1021   12 years toby more digits in size
(edit) @1018   12 years vondreele a tweak of the excluded regions stuff
(edit) @1017   12 years vondreele implement excluded regions - 1st attempt
(edit) @989   12 years toby add constraint derivs for single xtal; allow cellFill to work without …
(edit) @981   12 years toby introduce regress option; fix esd printing; more docs; new Mac app …
(edit) @960   12 years toby check in CIF dev snapshot
(edit) @953   12 years vondreele fixes to RB refinement & MC/SA
(edit) @946   12 years toby update self-docs, start work on constraints object
(edit) @942   12 years vondreele mods for MC/SA: moved scat fac routines from GSASIIstrIO.py & …
(edit) @939   12 years toby fix & cleanup unit tests; add/change doc strings for sphinx; add all …
(edit) @934   12 years vondreele changes for MC/SA
(add) @926   12 years vondreele split GSASIIstruct.py into 3 pieces
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