source: trunk/GSASIIstrMath.py

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Diff Rev Age Author Log Message
(edit) @1682   10 years vondreele do sums of Bragg intensity, and background terms put results into .lst file
(edit) @1676   10 years toby Ignore equivalences that are not in use; start on svn switch …
(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) @1622   10 years vondreele add 4D charge flipping - works to give 3D structure; only enabled for …
(edit) @1618   10 years vondreele fix space group print in shelx export fix errors when data is deleted …
(edit) @1613   10 years vondreele missing menu items in PDF controls trap PDF plotting if no PDF to plot …
(edit) @1606   10 years vondreele more FillAtomLookUp? errors a few more orthorhombic SS symbols some …
(edit) @1604   10 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) @1591   11 years toby fix progress dialog problems; remove cruft from GSASII.BAT
(edit) @1562   11 years vondreele wrong sign on Aij+Dij
(edit) @1561   11 years vondreele avoid error on startup with no file name fix derivative errors for …
(edit) @1560   11 years vondreele fix Dij calculations & derivatives
(edit) @1559   11 years vondreele use deepcopy for various copy operations in G2ddataGUI use …
(edit) @1498   11 years vondreele try to implement drag/drop of tree items - commented out as it doesn't …
(edit) @1496   11 years vondreele Add sequential peak fitting. Change Back:n to Back;n for background …
(edit) @1495   11 years vondreele add warning message (ouch #4) for bad peaks
(edit) @1494   11 years vondreele add traps for bad peak profiles where iBeg > iFin caused crash
(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) @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) @1484   11 years vondreele change lower limit of LGmix to 0 from 0.1 - recompile Win-32 & Win-64 …
(edit) @1482   11 years vondreele change comment about sign of Dij application fix TOF derivatives for …
(edit) @1481   11 years toby reverse sign for application of Dij values
(edit) @1480   11 years vondreele reset mustrain now gives correct SHKL coefficients for a 1000 mustrain …
(edit) @1479   11 years vondreele fix Stephens model for mustrain, fxn & CW derivs are correct
(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) @1474   11 years vondreele 1st MC/SA tutorial various MC/SA fixes fix to background peak fitting …
(edit) @1466   11 years vondreele make extinction math use FcTsq? not Fcsq fix 3D HKL point lighting fix …
(edit) @1465   11 years vondreele added mod to ImageIntegrate? requested by Steven Weigand - return NST …
(edit) @1464   11 years vondreele change sig-q & beta-q functionality to be 1/d2 - seems to work better
(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) @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) @1456   11 years vondreele consolidate HKLF parts of dervRefine & HessRefine? into new routine dervHKLF
(edit) @1455   11 years vondreele fix ddata copy flags so it copies extinction models as well as refine …
(edit) @1454   11 years vondreele corrections to SC extinction - now better
(edit) @1453   11 years vondreele get HKLF data type into RefDict? create a SetDefaultDData routine in …
(edit) @1391   11 years vondreele remove stray prints Breit-Wigner & Lynn & Seeger neutron anomalous …
(edit) @1365   11 years vondreele fix atmdata.py for Rh (& other anomalous b isotopes) fix powder …
(edit) @1360   11 years vondreele add SRM660b to ImageCalibrants?.py revamp element stuff to use …
(edit) @1359   11 years vondreele start allowing reading of multiple HKLF files. put an IndexAllIds? into …
(edit) @1335   11 years toby Redo pseudovar computation to handle constraint-generated vars
(edit) @1322   11 years toby rework pseudovars and parametric fitting; remove step size for …
(edit) @1320   11 years vondreele Values2Dict was commented out! LS won't work.
(edit) @1312   11 years toby Parametric fit; work on PseudoVars? (more 2 come); minor code cleanups
(edit) @1308   11 years vondreele fix problem when atom site fraction exactly zero
(edit) @1299   11 years toby Set conf flags consistently for .py files
(edit) @1286   11 years vondreele improvements to HKL plotting for powders & single xtal data a note …
(edit) @1275   11 years vondreele fixed bug in background peak refinement & multiple histograms forced …
(edit) @1248   11 years vondreele add setscale for SASD data don't square the 1/cos(2-theta) correction …
(edit) @1244   11 years vondreele fix geometric correction in integrate - too many 1/cos(2-theta) plot …
(edit) @1239   11 years vondreele wx.ALIGN_CENTER_VERTICAL to WACV in G2ddataGUI fix data frame size for …
(edit) @1229   11 years vondreele more fine tuning of image recalibrate James Hester's fix to Pawley …
(edit) @1175   11 years vondreele add surface roughness (Surotti model) to Bragg-Brentano sample …
(edit) @1140   12 years vondreele fix problem in lease squares fix ImageCalibrants?.py - remove None
(edit) @1136   12 years vondreele block StructureFactor2 calcs - less memory
(edit) @1134   12 years vondreele add MemoryError? check to StructureFactor2 allow inversion of x & y …
(edit) @1125   12 years vondreele StructureFactor2 does SF calculation for entire block of reflection - …
(edit) @1119   12 years vondreele fix neutron refinement problem
(edit) @1113   12 years vondreele fix Babinet derivatives for SC & powder
(edit) @1111   12 years vondreele small change to FF calc in GSASIIstrMath.py add a bit of doc test to …
(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) @1103   12 years vondreele fixes to protein restraints & rigid body GUI issues
(edit) @1101   12 years vondreele add time prints
(edit) @1097   12 years vondreele mods to restraint GUI & LS output for restraints correct torsion & …
(edit) @1092   12 years vondreele remove GSASIIsolve - never will be used put back matrix rescaling for …
(edit) @1088   12 years vondreele small tweak to data simulation - give it a "signature" of fakeness
(edit) @1087   12 years vondreele simulated CW powder data now complete with Poisson errors
(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) @1043   12 years vondreele one more HKLF fix clear "Residuals" before processing histogram
(edit) @1039   12 years vondreele a few more cif fix ups an extra _pd_block_diffractogram_id removed …
(edit) @1038   12 years vondreele more work on residuals & cif files
(edit) @1036   12 years vondreele fix a couple of mistakes & get SC to cif OK
(edit) @1035   12 years vondreele further adventures in residual reporting in cif files hId & pId must …
(edit) @1030   12 years vondreele mods to CIF export add residuals to histogram GUI save histogram …
(edit) @1027   12 years vondreele forgot a debug print
(edit) @1025   12 years vondreele fix excluded region problems
(edit) @1017   12 years vondreele implement excluded regions - 1st attempt
(edit) @990   12 years toby mac fix for gltext; update docs
(edit) @989   12 years toby add constraint derivs for single xtal; allow cellFill to work without …
(edit) @961   12 years vondreele fix rb constraints - useCount fix Uij2Ueqv mods to anneal algorithms …
(edit) @954   12 years vondreele fix to Hessian LSQ to stop if lam > 10e5! fix to rigid body quaternion …
(edit) @953   12 years vondreele fixes to RB refinement & MC/SA
(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
(edit) @927   12 years vondreele more G2str fixes
(add) @926   12 years vondreele split GSASIIstruct.py into 3 pieces
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