Changeset 4820 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Feb 17, 2021 3:05:30 PM (10 months ago)
Author:
vondreele
Message:

remove masks from argument list for MakeGainMap? - not used
Tweak gain map limits
fix to OnOrigX & OnOrien? - now set atom site fractions to the max found for atoms in RB
"fix" (with a try except) for the occasional crash on finding a nonexistent Pattern. Now just skips & tries again.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4819 r4820  
    98999899                Sytsym,Mult = G2spc.SytSym(rbObj['Orig'][0],SGData)[:2]
    99009900                sytsymtxt.SetLabel('Origin site symmetry: %s, multiplicity: %d '%(Sytsym,Mult))
     9901                maxFrac = 0.0
     9902                for Id in RBObj['Ids']:
     9903                    maxFrac = max(maxFrac,data['Atoms'][AtLookUp[Id]][cx+3])
    99019904                for i,Id in enumerate(RBObj['Ids']):
    99029905                    data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i]
    9903                     data['Atoms'][AtLookUp[Id]][cx+3] = 1.0
     9906                    data['Atoms'][AtLookUp[Id]][cx+3] = maxFrac
    99049907                data['Atoms'] = G2lat.RBsymCheck(data['Atoms'],ct,cx,cs,AtLookUp,Amat,RBObj['Ids'],SGData)
    99059908                data['Drawing']['Atoms'] = []
     
    99209923                    RBObj['Orient'][0] = Q
    99219924                    newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
     9925                    maxFrac = 0.0
     9926                    for Id in RBObj['Ids']:
     9927                        maxFrac = max(maxFrac,data['Atoms'][AtLookUp[Id]][cx+3])
    99229928                    for i,Id in enumerate(RBObj['Ids']):
    99239929                        data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i]
    9924                         data['Atoms'][AtLookUp[Id]][cx+3] = 1.0
     9930                        data['Atoms'][AtLookUp[Id]][cx+3] = maxFrac
    99259931                    data['Atoms'] = G2lat.RBsymCheck(data['Atoms'],ct,cx,cs,AtLookUp,Amat,RBObj['Ids'],SGData)
    99269932                    data['Drawing']['Atoms'] = []
Note: See TracChangeset for help on using the changeset viewer.