Changeset 4466


Ignore:
Timestamp:
Jun 6, 2020 2:46:07 PM (18 months ago)
Author:
vondreele
Message:

change Pawley refinement menu items for setting/unsetting refine flags - now more obvious
tune up monoclinic indexing - finer volume step & more tries at each step - improves jadarite indexing

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIdataGUI.py

    r4450 r4466  
    61686168        self.PawleyEdit.Append(G2G.wxID_PAWLEYESTIMATE,'Pawley estimate','Estimate initial Pawley intensities')
    61696169        self.PawleyEdit.Append(G2G.wxID_PAWLEYUPDATE,'Pawley update','Update negative Pawley intensities with -0.5*Fobs and turn off refinement')
    6170         self.PawleyEdit.Append(G2G.wxID_PAWLEYSELALL,'Select all','Select all reflections to be refined')
    6171         self.PawleyEdit.Append(G2G.wxID_PAWLEYSELNONE,'Select none','Set flag for all reflections for no refinement')
     6170        self.PawleyEdit.Append(G2G.wxID_PAWLEYSELALL,'Refine all','Refine Fsq of all reflections')
     6171        self.PawleyEdit.Append(G2G.wxID_PAWLEYSELNONE,'Refine none','No reflection Fsq refinement')
    61726172        self.PawleyEdit.Append(G2G.wxID_PAWLEYSELTOGGLE,'Toggle Selection','Toggle Selection flag for all reflections to opposite setting')
    61736173        self.PostfillDataMenu()
  • trunk/GSASIIindex.py

    r4324 r4466  
    854854        if A:
    855855            Abeg = ranAbyR(ibrav,A,tries+1,Ntries,ran2axis)
    856             if ibrav in [13,14,15]:         #monoclinic & triclinic
     856            if ibrav > 12:         #monoclinic & triclinic
    857857                Abeg = ranAbyR(ibrav,A,tries/10+1,Ntries,ran2axis)
    858858        else:
     
    864864        else:
    865865            if dlg:
    866 #                GoOn,Skip = dlg.Update(100*Nc/ncMax)   #wx error doesn't work in 32 bit versions!
    867866                dlg.Raise()
    868867                GoOn = dlg.Update(100*Nc/ncMax)[0]
     
    932931        'Orthorhombic-P','Monoclinic-I','Monoclinic-C','Monoclinic-P','Triclinic']
    933932    tries = ['1st','2nd','3rd','4th','5th','6th','7th','8th','9th','10th']
    934     N1s = [1,1,1,   5,5,  5,5, 50,50,50,50,50,50,  50,50,50, 200]
     933    N1s = [1,1,1,   5,5,  5,5, 50,50,50,50,50,50,  100,100,100, 200]
    935934    N2s = [1,1,1,   2,2,  2,2,     2,2,2,2,2,2,   2,2,2,   4]
    936935    Nm  = [1,1,1,   1,1,  1,1,     1,1,1,1,1,1,   2,2,2,   4]
     
    10121011                            V1 *= 1.1
    10131012                        elif ibrav in range(13,17):
    1014                             V1 *= 1.05
     1013                            V1 *= 1.025
    10151014                        if not GoOn:
    10161015                            if bestM20 > topM20:
  • trunk/GSASIIpwd.py

    r4461 r4466  
    27152715    rundata += '    elif "PairDistribution" in strcons:\n'
    27162716    rundata += '        constraint.set_variance_squared(wtDict["Pair-"+constraint.weighting])\n'
    2717     rundata += '        constraint.set_limits((%.3f,%.3f))\n'%(rmin,rmax)
     2717    rundata += '        constraint.set_limits((None,%.3f))\n'%(rmax)
     2718#    rundata += '        constraint.set_limits((%.3f,%.3f))\n'%(rmin,rmax)
    27182719    if RMCPdict['FitScale']:
    27192720        rundata += '        constraint.set_adjust_scale_factor((10, 0.01, 100.))\n'
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