source: trunk/GSASIIstrMath.py

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Diff Rev Age Author Log Message
(edit) @1835   10 years vondreele fix problem with deleting/inserting data into phases fix plot problem …
(edit) @1816   10 years vondreele fix penalty fxn bug
(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) @1812   10 years vondreele make new ranId for phases imported from gpx files eliminate all raise …
(edit) @1810   10 years vondreele texture PO penalty fxn. now active
(edit) @1800   10 years vondreele show no. space group extinct reflections in HKLF data - rejected from …
(edit) @1798   10 years vondreele fix a problem witj Ka1/Ka2 data when last reflection Ka2 falls out …
(edit) @1797   10 years vondreele flag HKLF space group extinct reflections (mul=0) & not count them
(edit) @1793   10 years vondreele a few more corrections to texture stuff
(edit) @1792   10 years vondreele remove Exceptions from seqRefine; now returns & makes Message dialog …
(edit) @1791   10 years vondreele use sample angles in sp.harm. PO refinement for non Bragg-Brentano …
(edit) @1790   10 years vondreele remove unused FORPI from G2strMath New fitTexture routine to use seq …
(edit) @1787   10 years vondreele remove user reject HKL selection from Reflection List implement rule …
(edit) @1786   10 years vondreele fix anomalous dispersion calcs. fix SC weights on derivatives
(edit) @1785   10 years vondreele Add new routine to GSAS.py, StartProject?, called by both OpenFile? & …
(edit) @1784   10 years vondreele Make F refinement the default Add a clearreject option for HKLF …
(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) @1776   10 years vondreele remove Copy, Copy flags buttons from Data display; add them as menu …
(edit) @1775   10 years vondreele fix to SH texture stuff
(edit) @1770   10 years vondreele moved MultipleChoicesDialog? and SingleChoiceDialog? from G2grid to G2ctrls
(edit) @1767   10 years vondreele fix texture calculation - now matches GSAS
(edit) @1766   10 years vondreele correct old LANSCE/HIPD import to give correct Omega, chi & phi from …
(edit) @1762   10 years vondreele fix exports of reflection csv & txt files to work for CW & TOF data as …
(edit) @1761   10 years vondreele better fix to export csv reflections change default I/Ib for strain …
(edit) @1759   10 years vondreele add two new background functions - power series in Q2 & 1/Q2 - from …
(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?, …
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