source: trunk/GSASIImath.py

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Diff Rev Age Author Log Message
(edit) @970   12 years vondreele more fixups of MC/SA
(edit) @965   12 years vondreele MCSA with fortran
(edit) @962   12 years vondreele implement multiprocessing for MC/SA calculations
(edit) @961   12 years vondreele fix rb constraints - useCount fix Uij2Ueqv mods to anneal algorithms …
(edit) @960   12 years toby check in CIF dev snapshot
(edit) @957   12 years toby redo docs
(edit) @956   12 years toby snapshot of CIF dev
(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) @952   12 years vondreele fixes to MC/SA stuff
(edit) @951   12 years vondreele more on MC/SA
(edit) @950   12 years vondreele a few MC/SA changes some work on GSASIImath docs dummy string replaced …
(edit) @949   12 years vondreele changes to MC/SA stuff
(edit) @948   12 years toby update/reformat comments
(edit) @945   12 years vondreele some mods for POWGEN data for single peak fitting unify profile parm …
(edit) @943   12 years vondreele more work on MC/SA
(edit) @942   12 years vondreele mods for MC/SA: moved scat fac routines from GSASIIstrIO.py & …
(edit) @940   12 years vondreele conflicts fixed
(edit) @939   12 years toby fix & cleanup unit tests; add/change doc strings for sphinx; add all …
(edit) @936   12 years vondreele more MC/SA stuff further drawing optimization
(edit) @934   12 years vondreele changes for MC/SA
(edit) @915   12 years vondreele RB now seem OK, SC now seem OK for F & F2 refinements.
(edit) @910   12 years vondreele closer to RB fix plot problem
(edit) @905   12 years vondreele new MAR CCD reader testDeriv.py is new - old testGSASIIstruct.py …
(edit) @902   12 years vondreele
(edit) @889   12 years vondreele add torsion angle derivatives in RB small fixes to other RB stuff
(edit) @885   12 years vondreele add 'Global' to constraints remove a stray debug print fix U6toUij so …
(edit) @882   12 years vondreele more RB progress
(edit) @881   12 years vondreele more RB editing & fixes '+0' & '-0' (vice versa) removed from any cif …
(edit) @860   12 years vondreele more fixes to rigid body stuff
(edit) @859   12 years vondreele still more rigid body fixes add thermal motion models allow copy of RB …
(edit) @855   12 years vondreele RB input mostly finished; now has thermal motion models
(edit) @853   12 years vondreele more rigid body stuff
(edit) @851   12 years vondreele more rigid body stuff, plotting, RB placement, import of more types of …
(edit) @849   12 years vondreele more work on rigid bodies - now put into crystal structures, atom edit …
(edit) @848   12 years vondreele move all class stuff in GSAIIphsGUI to GSASIIgrid.py move all DData …
(edit) @826   12 years vondreele fixes to restraints - texture now works
(edit) @824   12 years vondreele added read of edf (European data file) image files more work on …
(edit) @823   12 years vondreele begin Rigid Body GUI stuff - make tree entry & main GUI GUI code is in …
(edit) @822   12 years vondreele restraints for bond, angle, plane & chiral volume complete chem. comp. …
(edit) @820   12 years vondreele restraints development - almost done works for bonds, angles, planes & …
(edit) @818   13 years vondreele complete restraint GUI stuff provide restraint plots for torsions & …
(edit) @817   13 years vondreele new GSASIIdata.py for useful data add ramachandran calcs show unit …
(edit) @815   13 years vondreele another hot key more restraint development
(edit) @811   13 years vondreele split GSASIIgrid.py into 3 parts; GSASIIconstrGUI.py & …
(edit) @808   13 years vondreele Add Babinet modification to form factors - works OK Use atom Ids for …
(edit) @805   13 years vondreele
(edit) @803   13 years vondreele GSASIImath.py: map search gives mag in name, & change a looping form …
(edit) @802   13 years vondreele final fixup of instrument parameters GUI display
(edit) @798   13 years vondreele more peak fitting work including TOF
(edit) @797   13 years vondreele some fixes to TOF stuff some fixes to SXC stuff
(edit) @796   13 years vondreele revise instrument parameters (again); now two dictionaries revise key …
(edit) @795   13 years vondreele implement TOF input, peak search & fitting auto peak search convert …
(edit) @779   13 years vondreele try polynomial expansion for density peak fitting - OK result
(edit) @774   13 years vondreele Add find equivalent peaks to mappeaks
(edit) @764   13 years vondreele messed up - these are the new versions
(edit) @763   13 years vondreele change peak search algorithm - now much faster & more complete
(edit) @762   13 years toby update py files to use native line ends, add update from svn to help …
(edit) @757   13 years vondreele remove inverse check from peak search - didn't work implement Zshift …
(edit) @755   13 years vondreele fix rotation about view direction eliminate divide by zero error in …
(edit) @753   13 years vondreele change structure rotation mechanisms - now use quaternions
(edit) @751   13 years vondreele peak search limit now 1000 peaks allow modification of view point in …
(edit) @750   13 years vondreele put inverse checker back in SearchMap? add atom rename facility update …
(edit) @741   13 years vondreele change Pawley handling of negative F's fix bug in for results …
(edit) @738   13 years vondreele put wx.BusyCursor? in various places
(edit) @736   13 years vondreele add space group choice to cell indexing page
(edit) @727   13 years vondreele add generic sort routine to G2mth add dzero - distance of peak from …
(edit) @726   13 years vondreele tweak of findOffset
(edit) @724   13 years vondreele update Fit Peaks.htm to Matt's suggestion add a force to unit cell …
(edit) @721   13 years vondreele add dist/angle calc for map peaks unique peaks selects unique set from …
(edit) @709   13 years vondreele add testGSASIIstruct.py a fix to the data window restore after Refine …
(edit) @683   13 years vondreele fix dlg.Destroy as needed continue restraints work
(edit) @674   13 years vondreele move peaksunique math to GSASIImath.py fix geo correction in image …
(edit) @673   13 years vondreele small fix to noDuplicate
(edit) @667   13 years vondreele add properties
(edit) @666   13 years vondreele
(edit) @665   13 years vondreele
(edit) @664   13 years vondreele fix header
(edit) @663   13 years vondreele fix too close peak rejection
(edit) @661   13 years toby complete revision number tracking
(edit) @658   13 years vondreele use steps/4 or /6 for fourier & charge flipping more mods to …
(edit) @657   13 years vondreele fixups of findOffset & mapsearch
(edit) @655   13 years vondreele implement single peak fits for background
(edit) @654   13 years vondreele revert findOffset back to version 648
(edit) @652   13 years vondreele Add delete map peaks menu item correct integration result for flat …
(edit) @648   13 years vondreele 1st stab at a unique atoms picker - mostly GUI format fix for …
(edit) @647   13 years vondreele HKLF mult fix finish findOffset - works & reasonable speed
(edit) @646   13 years vondreele eliminate Friedel argument in genHKLf - didn't do anything work on …
(edit) @645   13 years vondreele bug fix in Reflection Lists a bit more progress in map location
(edit) @644   13 years vondreele fix map plotting error working on findOffset
(edit) @620   13 years vondreele remove excessive tabs in source code fix HKL controls GUI change HKL …
(edit) @584   13 years vondreele add coding line everywhere more options in sample parm copy
(edit) @579   13 years vondreele small fix to charge flipping
(edit) @578   13 years vondreele fix "hard" Hessian singular matrix problems - now deletes parameters …
(edit) @573   13 years vondreele add 'None' as one of the phase data plot options trap failed charge …
(edit) @569   13 years vondreele change image default to 'Paired' fix mismatch for 'rotation'
(edit) @568   13 years vondreele remove gsas data window placement moved peaks are C atoms start on a …
(edit) @563   13 years vondreele add "None" element to table - used for charge flipping mods to charge …
(edit) @550   13 years vondreele charge flipping
(edit) @537   13 years vondreele some refactoring/rearrangement in GSASIIgrid.py fixes to …
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