Changeset 3024


Ignore:
Timestamp:
Aug 23, 2017 5:59:55 PM (4 years ago)
Author:
toby
Message:

fix DisAgl? problem in CIF export

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIctrlGUI.py

    r3023 r3024  
    29402940        data = {}
    29412941        self._default(data,self.default)
    2942         self.Draw(self.data)
     2942        wx.CallAfter(self.Draw,self.data)
    29432943               
    29442944################################################################################
  • trunk/exports/G2export_CIF.py

    r3019 r3024  
    994994                    DisAglData)
    995995            except KeyError:        # inside DistAngle for missing atom types in DisAglCtls
    996                 print('**** ERROR - try again but do "Reset" to fill in missing atom types ****')
     996                print(u'**** ERROR computing distances & angles for phase {} ****\nresetting to default values'.format(phasenam))
     997                data = generalData['DisAglCtls'] = {}
     998                data['Name'] = generalData['Name']
     999                data['Factors'] = [0.85,0.85]
     1000                data['AtomTypes'] = generalData['AtomTypes']
     1001                data['BondRadii'] = generalData['BondRadii'][:]
     1002                data['AngleRadii'] = generalData['AngleRadii'][:]
     1003                try:
     1004                    AtomLabels,DistArray,AngArray = G2stMn.RetDistAngle(
     1005                        generalData['DisAglCtls'],
     1006                        DisAglData)
     1007                except:
     1008                    print('Reset failed. To fix this, use the Reset button in the "edit distance/angle menu" for this phase')
     1009                    return
    9971010
    9981011            # loop over interatomic distances for this phase
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