source: trunk/GSASIIstrIO.py

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Diff Rev Age Author Log Message
(edit) @3884   6 years toby correct seq ref hist error
(edit) @3883   6 years toby correct seq ref hist error
(edit) @3873   6 years toby trap error if unable to delete seq files
(edit) @3855   6 years toby major speed up with very big sequential fits
(edit) @3849   6 years toby finish sequential ref. via scripting; doc updates
(edit) @3814   6 years toby refactor to move some IO-only routines; add initial image support to …
(edit) @3813   6 years vondreele fix problem with update of modulation vector after refinement change …
(edit) @3811   6 years toby scriptable: fix reading py2 gpx in py3 & use of multi-set instprm files
(edit) @3803   6 years vondreele fix print bug in twin refinement output a fix(?) to the alumina Uij …
(edit) @3792   6 years vondreele Add density to lst output
(edit) @3789   6 years toby fix transpose error for lattice constraints
(edit) @3760   6 years vondreele remove AwaveType?,PwaveType?,FwaveType? & MwaveType? from constraints …
(edit) @3756   6 years vondreele add an importer for edited NIST hb3a diffractometer (defunct?) fixes …
(edit) @3754   6 years vondreele begin work on incommensurate mag. structure factors fix problem of …
(edit) @3752   7 years vondreele more fixes to GetHistogramPhaseData?
(edit) @3751   7 years vondreele fix bug in GetHistogramPhaseData? for reflection generation.
(edit) @3747   7 years vondreele provide fix for missing reflection sets in LeBail? sequential refinements
(edit) @3737   7 years vondreele reorder descriptions in front of G2ctrlGUI to alpha order - now easier …
(edit) @3713   7 years toby constraint bug fix; comments
(edit) @3711   7 years toby major constraint update: move conflicting equivs to constraints; allow …
(edit) @3577   7 years vondreele delete MAXMAGN - not using it any more fix (maybe) mag constraints; …
(edit) @3573   7 years vondreele fix 2 bugs in vector rigid body stuff add setting 1 to setting 2 …
(edit) @3438   7 years vondreele g2strIO fix magnetic hkl extinctions in reflection generation remove …
(edit) @3392   7 years vondreele fix issues with multiphase refinements & multiphase plots, etc. move …
(edit) @3390   7 years vondreele fix issue with deleted phases in Restraints - they are now deleted …
(edit) @3377   7 years vondreele revise sequential refinement to retain previous runs & update those …
(edit) @3373   7 years toby make sequential refinement setting work like a global flag; add …
(edit) @3340   7 years vondreele make testDeriv py3 compatible fix problem with Reload draw atoms - mag …
(edit) @3311   7 years vondreele remove unused SytSym? argument from GetCSpqinel - not needed
(edit) @3286   7 years vondreele add modulation movies to structure drawings; makes gif files for both …
(edit) @3266   7 years vondreele change modulated wave type assignments so one for each kind of wave …
(edit) @3255   7 years toby add code to update phase parms from sequential fit
(edit) @3163   8 years vondreele fix typo in Tb neutron scattering factors; extra space fix lst output …
(edit) @3157   8 years vondreele add Lorentzian term 'Z' to CW profile instrument parameters - constant …
(edit) @3136   8 years vondreele make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
(edit) @3054   8 years vondreele fixes to MCSA gui routines; trap <3 atom RBs fix missing AtLookup? …
(edit) @3046   8 years toby label user-supplied & code-generated equivalences (constraints); …
(edit) @3000   8 years toby make the two frame version the trunk as we hit version 3000
(edit) @2840   8 years vondreele fix PDB importer & reimport atoms rework RB GUI - now shows just one …
(edit) @2770   8 years vondreele fix import new phase behavior - wasn't finishing properly fix HKL …
(edit) @2766   8 years vondreele add display of optional vertical lines to PlotXY (used for …
(edit) @2753   8 years vondreele minor shuffling about for atom constraints - no discernable impact …
(edit) @2752   8 years vondreele fix (again) a LeBail? bug on loading a new phase
(edit) @2750   8 years vondreele fix issues with adding new phase, forgetting to add atoms to it, and …
(edit) @2748   8 years vondreele Sigh, another LeBail? fix
(edit) @2746   8 years vondreele fix another Lebail bug dress up some formatting for mustrain & size …
(edit) @2743   8 years vondreele more Lebail fixes
(edit) @2741   8 years vondreele fix issues with LeBail? flags & Rietveld refinement
(edit) @2739   8 years vondreele comment out "other self-updating plots" - caused failures in GSASII.py …
(edit) @2735   8 years vondreele set default flight path = 20. in case FPATH0 missing from TOF Iparm …
(edit) @2732   8 years vondreele finish up LeBail? extraction option
(edit) @2728   8 years vondreele disable LeBail? stuff - messed up Rietveld.
(edit) @2727   8 years vondreele fix issue with formula volume in PDF creation block Lebail selection …
(edit) @2718   8 years vondreele implement LaBail? - not finished.
(edit) @2715   8 years vondreele put histogram numbers in sorted order for View LS parms remove some …
(edit) @2698   8 years vondreele work over sequentia fit stuff - allow all parameters shown in table to …
(edit) @2658   8 years toby fix problem reporting histogram with Unicode chars
(edit) @2633   8 years vondreele rename 'Rb' & 'wRb' as 'R-bkg' & 'wR-bkg'
(edit) @2616   8 years vondreele add Durbin-Watson statistic to refinement results for PWDR data some …
(edit) @2589   8 years vondreele Make Pawley dmin define limits for histograms upon refinement - do …
(edit) @2565   8 years vondreele more fixes to getCellEsd
(edit) @2564   8 years vondreele fix add element bug in PDF controls fix math error in getCellEsd
(edit) @2562   8 years vondreele more work on CellEsds?
(edit) @2560   8 years vondreele make A2Gmat return np.arrays put in spinners for Background & …
(edit) @2546   9 years vondreele cleanup of all GSASII main routines - remove unused variables, dead …
(edit) @2520   9 years vondreele remove unused & commented Srr fctr & deriv routines Mag moment …
(edit) @2495   9 years vondreele some cleanup of Data tab fix (!) crash after Refine for Costraints & …
(edit) @2483   9 years vondreele fix site symmetry issues for magnetic moments on special positions
(edit) @2481   9 years vondreele force Transform to delete nonmagnetic atoms if phase made magnetic & …
(edit) @2478   9 years vondreele work up to magnetic structure factor calcs.
(edit) @2474   9 years vondreele fix spin inversion plot & some refine list issues
(edit) @2473   9 years vondreele work on magnetic structures - import from EXP, plotting, LS refine …
(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) @2405   9 years vondreele fix missing 'Modulated' key problem
(edit) @2401   9 years vondreele begin adding magnetism; change space group fortran code modify …
(edit) @2245   9 years vondreele add a line to the layer GUI informing lack of refinement capability …
(edit) @2184   9 years vondreele fix problems in adding atoms, etc for 'faulted' phases in the regular …
(edit) @2156   9 years vondreele one more ':' to ';' remove Sample displ x & y from TOF
(edit) @2155   9 years vondreele fix bug - Mustrain: should be Mustrain; everywhere
(edit) @2154   9 years vondreele remove range restriction on LGmix - inhibited doing refinements do …
(edit) @2110   9 years vondreele add menu item for global setting of wave vary parameters - TBD split …
(edit) @2070   10 years vondreele remove extraneous argument from G2mth.posFourier work on ZigZag/Block? …
(edit) @2064   10 years vondreele more fixed to SS modulation display & Refine listing
(edit) @2062   10 years vondreele exclude non variable SS parms from constraint lists define ZigZag? & …
(edit) @1996   10 years vondreele fix Fade problem ModulationDeriv? work twin sf error fixed
(edit) @1978   10 years vondreele fix to update reflections in HKLplot remove ZigZag? from incommensurate …
(edit) @1956   10 years vondreele fix (again) fill unit cell, dynamic SS drawing & GenAtom? issues - now …
(edit) @1954   10 years vondreele add print line whwn lambda is changed in Levenberg-Marquardt …
(edit) @1944   10 years vondreele add G2HistDataDialog for editing e.g. orientation angles over all …
(edit) @1923   10 years vondreele further twin work
(edit) @1918   10 years vondreele further mods on twins
(edit) @1917   10 years vondreele better handling of nonmerohedral twins
(edit) @1915   10 years vondreele start on riding constraints - works for atom frac,x,y,z; skipping u's …
(edit) @1910   10 years vondreele fix reading run-on numbers in Shelx HKLF 4 files implement all I/O for …
(edit) @1897   10 years vondreele fix unused histogram bug in G2strIO, uncomment dFdbab lines (they …
(edit) @1896   10 years vondreele add auto constraint for TwinFr? sum = 1.0 fix TwinFr? derivative - now …
(edit) @1894   10 years vondreele Twins & Flack parameter can't exist together - make each exclusive …
(edit) @1891   10 years vondreele modify Twin GUI - single refinement flag all derivatives OK except …
(edit) @1887   10 years vondreele default new twin to inversion twin - usual case fix twin results …
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