source: trunk/GSASIImath.py

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Diff Rev Age Author Log Message
(edit) @1453   11 years vondreele get HKLF data type into RefDict? create a SetDefaultDData routine in …
(edit) @1418   11 years vondreele fix HKLF imports for mmcif data fix some nDig entries for …
(edit) @1415   11 years vondreele fixed errors in G2strIO: missing exclude of 'Source' for Iparm I/O …
(edit) @1363   11 years vondreele fix to error in restraint processing
(edit) @1282   11 years toby sequential refinement updates
(edit) @1244   11 years vondreele fix geometric correction in integrate - too many 1/cos(2-theta) plot …
(edit) @1210   11 years vondreele constrast changed to substance add absorption results to substances …
(edit) @1208   11 years vondreele complete contrast calculator for small angle data. implement a Load …
(edit) @1207   11 years vondreele add contrast calculator GUI (does nothing yet) to SASD fix notebook …
(edit) @1201   11 years vondreele remove bind to leave window in ValidatedTxtCtrl?; interfered with …
(edit) @1200   11 years vondreele fix error in covar calc!
(edit) @1146   12 years vondreele small mods
(edit) @1142   12 years vondreele add 2*Fo-Fc omit to Fourier map collection
(edit) @1116   12 years vondreele put in progress bar for omit map calculation
(edit) @1110   12 years vondreele removed Uniq % Phi from reflection data structure - make locally …
(edit) @1106   12 years vondreele modify reflection array to be a dictionary with 4 items: RefList?, …
(edit) @1097   12 years vondreele mods to restraint GUI & LS output for restraints correct torsion & …
(edit) @1096   12 years vondreele oops - need the numpy random seed routine
(edit) @1095   12 years vondreele make seed %100000
(edit) @1094   12 years vondreele small correction on multi MC/SA
(edit) @1093   12 years vondreele better fix to random number start for multiprocessing
(edit) @1092   12 years vondreele remove GSASIIsolve - never will be used put back matrix rescaling for …
(edit) @1091   12 years toby randomize parallel processes for MC/SA
(edit) @1083   12 years vondreele no fix to multiprocess on linux - restore to previous
(edit) @1082   12 years vondreele multiprocess MC/SA fix?
(edit) @1075   12 years vondreele implement new March-Dollase term in MC/SA
(edit) @1070   12 years vondreele fix MC/SA solution grid behavior
(edit) @1066   12 years vondreele more MC/SA fixes
(edit) @1065   12 years vondreele add MC refinement to MC/SA - works
(edit) @1064   12 years vondreele a correction to MC/SA math
(edit) @1063   12 years vondreele change sf calc timing for MC/SA
(edit) @1062   12 years vondreele a better MC/SA? Still checking it.
(edit) @1061   12 years vondreele speedup for MCSA 3x faster
(edit) @1060   12 years vondreele mods to MC/SA stuff - some speedup done
(edit) @1058   12 years vondreele implement save of Pawley covariances for MC/SA
(edit) @1056   12 years vondreele restore multiprocessing MCSA
(edit) @1055   12 years vondreele working MC/SA
(edit) @1051   12 years vondreele remove all mcsa fortran code - not needed replace 32-bit Windows …
(edit) @1045   12 years vondreele fix Fourier map problems - didn't like Fo<0. use ErrorDialog? for some …
(edit) @1010   12 years toby more CIF work
(edit) @1003   12 years vondreele put Hessian eds calc back where they were (maybe a bit cleaner now).
(edit) @1001   12 years vondreele tweak MC/SA
(edit) @991   12 years vondreele cov matrix scaling changes new select page menu for phase pages - test …
(edit) @989   12 years toby add constraint derivs for single xtal; allow cellFill to work without …
(edit) @984   12 years vondreele update Win2.7 g77 binaries cov matrix now not modified by lam no label …
(edit) @981   12 years toby introduce regress option; fix esd printing; more docs; new Mac app …
(edit) @978   12 years vondreele make MC/SA fortran stuff all REAL*8 add glFreeType.py - doesn't work …
(edit) @975   12 years vondreele a few mods to HessianLSQ
(edit) @974   12 years vondreele undo debug lines
(edit) @973   12 years vondreele
(edit) @971   12 years vondreele update binwin2.7 with new G77 pyd files. add mcsasubs to fsource …
(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   12 years vondreele complete restraint GUI stuff provide restraint plots for torsions & …
(edit) @817   12 years vondreele new GSASIIdata.py for useful data add ramachandran calcs show unit …
(edit) @815   12 years vondreele another hot key more restraint development
(edit) @811   12 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
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