Changeset 3711 for trunk/GSASIIIO.py


Ignore:
Timestamp:
Oct 29, 2018 4:10:08 PM (3 years ago)
Author:
toby
Message:

major constraint update: move conflicting equivs to constraints; allow a formula for multiplier; update docs extensively. New routine EvaluateMultipliers? needed to evaluate formulae

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIIO.py

    r3506 r3711  
    670670            print('project load successful')
    671671        G2frame.NewPlot = True
    672     except:
     672    except Exception as errmsg:
     673        if GSASIIpath.GetConfigValue('debug'):
     674            print('\nError reading GPX file:',errmsg)
     675            import traceback
     676            print (traceback.format_exc())
    673677        msg = wx.MessageDialog(G2frame,message="Error reading file "+
    674             str(G2frame.GSASprojectfile)+". This is not a GSAS-II .gpx file",
     678            str(G2frame.GSASprojectfile)+". This is not a current GSAS-II .gpx file",
    675679            caption="Load Error",style=wx.ICON_ERROR | wx.OK | wx.STAY_ON_TOP)
    676680        msg.ShowModal()
     
    16071611        Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
    16081612            Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
     1613        msg = G2mv.EvaluateMultipliers(constDict,phaseDict)
     1614        if msg:
     1615            print('Unable to interpret multiplier(s): '+msg)
     1616            raise Exception(' *** CIF creation aborted ***')
    16091617        try:
    1610             groups,parmlist = G2mv.GroupConstraints(constDict)
    1611             G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,self.parmDict)
     1618            G2mv.GenerateConstraints(varyList,constDict,fixedList,self.parmDict)
    16121619            #print(G2mv.VarRemapShow(varyList))
    16131620        except:
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