Changeset 2289


Ignore:
Timestamp:
May 25, 2016 9:29:51 AM (6 years ago)
Author:
vondreele
Message:

fixed interpretation of space group symbols with :1/2 at end indicating setting (in some cif files)
change naming of image integration PWDR names to have zero filled frame numbers (default= '000')
fix handling of constrained Uisos in Shelx ins/res files

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIIO.py

    r2227 r2289  
    898898                    nOcc += 1
    899899                item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
    900             if nOcc:
    901                 Aname += '(%d)'%(nOcc)
     900            Aname += '(%03d)'%(nOcc)
    902901        Sample = G2pdG.SetDefaultSample()
    903902        Sample['Gonio. radius'] = data['distance']
  • trunk/GSASIIspc.py

    r2158 r2289  
    6969    SysSym = ('triclinic','monoclinic','orthorhombic','tetragonal','rhombohedral','trigonal','hexagonal','cubic')
    7070    SGData = {}
    71     SGSymbol = SGSymbol.replace(':',' ')    #get rid of ':' in R space group symbols from some cif files
     71    if ':R' in SGSymbol:
     72        SGSymbol = SGSymbol.replace(':',' ')    #get rid of ':' in R space group symbols from some cif files
     73    SGSymbol = SGSymbol.split(':')[0]   #remove :1/2 setting symbol from some cif files
    7274    SGInfo = pyspg.sgforpy(SGSymbol)
    7375    SGData['SpGrp'] = SGSymbol.strip().lower().capitalize()
  • trunk/imports/G2phase_INS.py

    r2287 r2289  
    3232            extensionlist=('.ins','.INS','.res','.RES'),
    3333            strictExtension=True,
    34             formatName = 'SHELX ins,res',
     34            formatName = 'SHELX ins, res',
    3535            longFormatName = 'SHELX input (*.ins, *.res) file import'
    3636            )
     
    107107                aTypes = S[4:].split()
    108108                if 'H' in aTypes:
    109                     self.warnings += '\nHydrogen atoms found; consider replacing them with stereochemically tied ones.'
     109                    self.warnings += '\n\nHydrogen atoms found; consider replacing them with stereochemically tied ones'
     110                    self.warnings += '\nas Shelx constraints & HFIX commands are ignored.'
    110111                    self.warnings += "\nDo 'Edit/Insert H atoms' in this phase's Atoms tab after deleting the old ones."
    111112            elif S[0] == 'Q':
     
    127128                    IA = 'I'
    128129                    Uiso = float(AtRec[6])
    129                     if Uiso < 0.:
     130                    if Uiso < 0. or Uiso > 1.0:
    130131                        Uiso = 0.025
    131132                    Uij = [0. for i in range(6)]
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