@@ -94,49 +94,49 @@ def __init__(self, name, atom):
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self .atom = atom
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a = atom
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# x, y, z, occupancy
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- self .addParameter (ParameterAdapter ("x" , a , _xyzgetter ( 0 ),
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- _xyzsetter (0 )))
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- self .addParameter (ParameterAdapter ("y" , a , _xyzgetter ( 1 ),
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- _xyzsetter (1 )))
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- self .addParameter (ParameterAdapter ("z" , a , _xyzgetter ( 2 ),
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- _xyzsetter (2 )))
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- occupancy = ParameterAdapter ("occupancy" , a , attr = "occupancy" )
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+ self .addParameter (ParameterAdapter ("x" , a ,
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+ _xyzgetter ( 0 ), _xyzsetter (0 )))
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+ self .addParameter (ParameterAdapter ("y" , a ,
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+ _xyzgetter ( 1 ), _xyzsetter (1 )))
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+ self .addParameter (ParameterAdapter ("z" , a ,
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+ _xyzgetter ( 2 ), _xyzsetter (2 )))
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+ occupancy = ParameterAdapter ("occupancy" , a , attr = "occupancy" )
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self .addParameter (occupancy )
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self .addParameter (ParameterProxy ("occ" , occupancy ))
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# U
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- self .addParameter (ParameterAdapter ("U11" , a , attr = "U11" ))
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- self .addParameter (ParameterAdapter ("U22" , a , attr = "U22" ))
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- self .addParameter (ParameterAdapter ("U33" , a , attr = "U33" ))
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- U12 = ParameterAdapter ("U12" , a , attr = "U12" )
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+ self .addParameter (ParameterAdapter ("U11" , a , attr = "U11" ))
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+ self .addParameter (ParameterAdapter ("U22" , a , attr = "U22" ))
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+ self .addParameter (ParameterAdapter ("U33" , a , attr = "U33" ))
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+ U12 = ParameterAdapter ("U12" , a , attr = "U12" )
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U21 = ParameterProxy ("U21" , U12 )
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- U13 = ParameterAdapter ("U13" , a , attr = "U13" )
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+ U13 = ParameterAdapter ("U13" , a , attr = "U13" )
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U31 = ParameterProxy ("U31" , U13 )
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- U23 = ParameterAdapter ("U23" , a , attr = "U23" )
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+ U23 = ParameterAdapter ("U23" , a , attr = "U23" )
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U32 = ParameterProxy ("U32" , U23 )
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self .addParameter (U12 )
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self .addParameter (U21 )
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self .addParameter (U13 )
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self .addParameter (U31 )
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self .addParameter (U23 )
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self .addParameter (U32 )
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- self .addParameter (ParameterAdapter ("Uiso" , a , attr = "Uisoequiv" ))
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+ self .addParameter (ParameterAdapter ("Uiso" , a , attr = "Uisoequiv" ))
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# B
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- self .addParameter (ParameterAdapter ("B11" , a , attr = "B11" ))
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- self .addParameter (ParameterAdapter ("B22" , a , attr = "B22" ))
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- self .addParameter (ParameterAdapter ("B33" , a , attr = "B33" ))
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- B12 = ParameterAdapter ("B12" , a , attr = "B12" )
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+ self .addParameter (ParameterAdapter ("B11" , a , attr = "B11" ))
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+ self .addParameter (ParameterAdapter ("B22" , a , attr = "B22" ))
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+ self .addParameter (ParameterAdapter ("B33" , a , attr = "B33" ))
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+ B12 = ParameterAdapter ("B12" , a , attr = "B12" )
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B21 = ParameterProxy ("B21" , B12 )
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- B13 = ParameterAdapter ("B13" , a , attr = "B13" )
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+ B13 = ParameterAdapter ("B13" , a , attr = "B13" )
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B31 = ParameterProxy ("B31" , B13 )
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- B23 = ParameterAdapter ("B23" , a , attr = "B23" )
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+ B23 = ParameterAdapter ("B23" , a , attr = "B23" )
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B32 = ParameterProxy ("B32" , B23 )
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self .addParameter (B12 )
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self .addParameter (B21 )
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self .addParameter (B13 )
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self .addParameter (B31 )
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self .addParameter (B23 )
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self .addParameter (B32 )
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- self .addParameter (ParameterAdapter ("Biso" , a , attr = "Bisoequiv" ))
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+ self .addParameter (ParameterAdapter ("Biso" , a , attr = "Bisoequiv" ))
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return
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def __repr__ (self ):
@@ -156,6 +156,7 @@ def _setElem(self, el):
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def _latgetter (par ):
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return bind2nd (getattr , par )
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+
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def _latsetter (par ):
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return bind2nd (setattr , par )
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@@ -185,19 +186,19 @@ def __init__(self, lattice):
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ParameterSet .__init__ (self , "lattice" )
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self .angunits = "deg"
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self .lattice = lattice
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- l = lattice
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- self .addParameter (ParameterAdapter ("a" , l , _latgetter ( "a" ) ,
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- _latsetter ("a" )))
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- self .addParameter (ParameterAdapter ("b" , l , _latgetter ( "b" ) ,
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- _latsetter ("b" )))
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- self .addParameter (ParameterAdapter ("c" , l , _latgetter ( "c" ) ,
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- _latsetter ("c" )))
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- self .addParameter (ParameterAdapter ("alpha" , l , _latgetter ("alpha" ),
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- _latsetter ("alpha" )))
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- self .addParameter (ParameterAdapter ("beta" , l , _latgetter ("beta" ),
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- _latsetter ("beta" )))
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- self .addParameter (ParameterAdapter ("gamma" , l , _latgetter ("gamma" ),
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- _latsetter ("gamma" )))
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+ lat = lattice
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+ self .addParameter (ParameterAdapter ("a" , lat ,
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+ _latgetter ( "a" ), _latsetter ("a" )))
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+ self .addParameter (ParameterAdapter ("b" , lat ,
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+ _latgetter ( "b" ), _latsetter ("b" )))
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+ self .addParameter (ParameterAdapter ("c" , lat ,
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+ _latgetter ( "c" ), _latsetter ("c" )))
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+ self .addParameter (ParameterAdapter ("alpha" , lat , _latgetter ("alpha" ),
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+ _latsetter ("alpha" )))
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+ self .addParameter (ParameterAdapter ("beta" , lat , _latgetter ("beta" ),
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+ _latsetter ("beta" )))
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+ self .addParameter (ParameterAdapter ("gamma" , lat , _latgetter ("gamma" ),
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+ _latsetter ("gamma" )))
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return
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def __repr__ (self ):
@@ -242,10 +243,10 @@ def __init__(self, name, stru):
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for a in stru :
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el = a .element .title ()
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# Try to sanitize the name.
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- el = el .replace ("+" ,"p" )
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- el = el .replace ("-" ,"m" )
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+ el = el .replace ("+" , "p" )
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+ el = el .replace ("-" , "m" )
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i = cdict .get (el , 0 )
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- aname = "%s%i" % (el ,i )
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+ aname = "%s%i" % (el , i )
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cdict [el ] = i + 1
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atom = DiffpyAtomParSet (aname , a )
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self .addParameterSet (atom )
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