source: trunk/GSASIIstrMain.py

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Diff Rev Age Author Log Message
(edit) @2450   9 years vondreele fix error in matrix in getCellEsd & RetDistAngle? Add new atom drawing …
(edit) @2448   9 years vondreele fix error in getCellEsd - bad v*mat*v inner product. Cell esds now OK
(edit) @2447   9 years toby fix/cleanup 'Reverse Seq'
(edit) @2427   9 years vondreele forgot one
(edit) @2364   9 years vondreele fix spelling of 'p::Vol' in G2grid.
(edit) @2275   9 years vondreele add warning for high Levenberg-Marquardt lambda.
(edit) @2126   9 years vondreele add laueUnique to G2lattice for reindexing hkls to just unique Laue …
(edit) @2091   9 years vondreele fix phase name problem with '(' and ')'
(edit) @2067   10 years vondreele Refactor SS modulation & deriv functions - split nonHKLM part from …
(edit) @2066   10 years vondreele fix problem displaying sym. ops. for triclinic
(edit) @1896   10 years vondreele add auto constraint for TwinFr? sum = 1.0 fix TwinFr? derivative - now …
(edit) @1886   10 years vondreele refactor StructureFactor2 & StructureFactorDerv? for twinning - deriv …
(edit) @1852   10 years vondreele addmtexture analysis tutorial to list in G2ctrls remove Clear Texture …
(edit) @1841   10 years vondreele small fix in ExportCells? seqRefine now ignores phase texture
(edit) @1835   10 years vondreele fix problem with deleting/inserting data into phases fix plot problem …
(edit) @1819   10 years toby fix constraints for all test cases
(edit) @1818   10 years toby fix immediate constraint problem; need to double check on skipped …
(edit) @1813   10 years vondreele revise GSAS-II exception handling - traps user aborts & I hope the bad …
(edit) @1812   10 years vondreele make new ranId for phases imported from gpx files eliminate all raise …
(edit) @1800   10 years vondreele show no. space group extinct reflections in HKLF data - rejected from …
(edit) @1792   10 years vondreele remove Exceptions from seqRefine; now returns & makes Message dialog …
(edit) @1782   10 years vondreele fix display of fixed wavelength selection show no. user rejected refl. …
(edit) @1772   10 years vondreele fix a copy flags error in DData add Compute average for columns in Seq …
(edit) @1770   10 years vondreele moved MultipleChoicesDialog? and SingleChoiceDialog? from G2grid to G2ctrls
(edit) @1688   10 years toby allow non-identical sequential refinement when copynext is not used …
(edit) @1643   10 years vondreele fix input of TOF hkl data fix bond angle calculations fix 2D & 3D hkl …
(edit) @1625   10 years vondreele add a parameter to result from G2stIO.GetPhaseData? add modulation …
(edit) @1550   11 years vondreele turn off a DEBUG
(edit) @1539   11 years vondreele fix GOF & more supercell stuff
(edit) @1531   11 years vondreele fix getVCOV; nonexistant parms return zero. fix space group output in …
(edit) @1493   11 years vondreele set move=True for GenAtom? call for FillUnitCell? show bin width in …
(edit) @1491   11 years vondreele DEBUG = False & remove stray print TOF single xtal extinction & …
(edit) @1489   11 years vondreele correct Uij to U6 conversions Uij = Uk/2 for i != j; k > 2 in …
(edit) @1474   11 years vondreele 1st MC/SA tutorial various MC/SA fixes fix to background peak fitting …
(edit) @1462   11 years vondreele add sig-2 to TOF profile coeff. new d-spacing plot option
(edit) @1461   11 years vondreele modify xye import to not divide by CW (channel width)for TOF data. NB: …
(edit) @1335   11 years toby Redo pseudovar computation to handle constraint-generated vars
(edit) @1299   11 years toby Set conf flags consistently for .py files
(edit) @1297   11 years vondreele setup sequential small angle refinements & display includes copy & …
(edit) @1291   11 years toby add Rfactors to SeqRef?; check variables for consistency after constraints
(edit) @1289   11 years toby Fix bug in copy of histogram parms on Copy Next
(edit) @1282   11 years toby sequential refinement updates
(edit) @1248   11 years vondreele add setscale for SASD data don't square the 1/cos(2-theta) correction …
(edit) @1247   11 years toby allow wildcarded-histogram constraint input; implement for seq refinements
(edit) @1243   11 years toby fix constraints use in sequential refinements
(edit) @1242   11 years vondreele minor mods to sequential refinement print controls output
(edit) @1241   11 years vondreele copy next now allows reverse & skipped histograms
(edit) @1240   11 years vondreele add control for copying parms from one histogram to next in a …
(edit) @1239   11 years vondreele wx.ALIGN_CENTER_VERTICAL to WACV in G2ddataGUI fix data frame size for …
(edit) @1238   11 years toby improve seq. ref. error msg; add debug printing
(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) @1139   12 years toby missing def
(edit) @1138   12 years toby major constraints revision
(edit) @1125   12 years vondreele StructureFactor2 does SF calculation for entire block of reflection - …
(edit) @1077   12 years toby cleanup plot & svn bugs; set missing keywords; CIF export done; update docs
(edit) @1058   12 years vondreele implement save of Pawley covariances for MC/SA
(edit) @1028   12 years toby print/export distances & angles
(edit) @1016   12 years vondreele remove PawleyDelete? - not used fix floating point error in vcov matrix …
(edit) @975   12 years vondreele a few mods to HessianLSQ
(edit) @960   12 years toby check in CIF dev snapshot
(edit) @956   12 years toby snapshot of CIF dev
(edit) @955   12 years vondreele fix periodic table (B & Al in wrong column!)
(edit) @954   12 years vondreele fix to Hessian LSQ to stop if lam > 10e5! fix to rigid body quaternion …
(edit) @946   12 years toby update self-docs, start work on constraints object
(edit) @939   12 years toby fix & cleanup unit tests; add/change doc strings for sphinx; add all …
(edit) @930   12 years vondreele another missing link
(edit) @928   12 years vondreele set debug to false
(add) @926   12 years vondreele split GSASIIstruct.py into 3 pieces
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