@@ -94,49 +94,49 @@ def __init__(self, name, atom):
9494 self .atom = atom
9595 a = atom
9696 # x, y, z, occupancy
97- self .addParameter (ParameterAdapter ("x" , a , _xyzgetter ( 0 ),
98- _xyzsetter (0 )))
99- self .addParameter (ParameterAdapter ("y" , a , _xyzgetter ( 1 ),
100- _xyzsetter (1 )))
101- self .addParameter (ParameterAdapter ("z" , a , _xyzgetter ( 2 ),
102- _xyzsetter (2 )))
103- occupancy = ParameterAdapter ("occupancy" , a , attr = "occupancy" )
97+ self .addParameter (ParameterAdapter ("x" , a ,
98+ _xyzgetter ( 0 ), _xyzsetter (0 )))
99+ self .addParameter (ParameterAdapter ("y" , a ,
100+ _xyzgetter ( 1 ), _xyzsetter (1 )))
101+ self .addParameter (ParameterAdapter ("z" , a ,
102+ _xyzgetter ( 2 ), _xyzsetter (2 )))
103+ occupancy = ParameterAdapter ("occupancy" , a , attr = "occupancy" )
104104 self .addParameter (occupancy )
105105 self .addParameter (ParameterProxy ("occ" , occupancy ))
106106 # U
107- self .addParameter (ParameterAdapter ("U11" , a , attr = "U11" ))
108- self .addParameter (ParameterAdapter ("U22" , a , attr = "U22" ))
109- self .addParameter (ParameterAdapter ("U33" , a , attr = "U33" ))
110- U12 = ParameterAdapter ("U12" , a , attr = "U12" )
107+ self .addParameter (ParameterAdapter ("U11" , a , attr = "U11" ))
108+ self .addParameter (ParameterAdapter ("U22" , a , attr = "U22" ))
109+ self .addParameter (ParameterAdapter ("U33" , a , attr = "U33" ))
110+ U12 = ParameterAdapter ("U12" , a , attr = "U12" )
111111 U21 = ParameterProxy ("U21" , U12 )
112- U13 = ParameterAdapter ("U13" , a , attr = "U13" )
112+ U13 = ParameterAdapter ("U13" , a , attr = "U13" )
113113 U31 = ParameterProxy ("U31" , U13 )
114- U23 = ParameterAdapter ("U23" , a , attr = "U23" )
114+ U23 = ParameterAdapter ("U23" , a , attr = "U23" )
115115 U32 = ParameterProxy ("U32" , U23 )
116116 self .addParameter (U12 )
117117 self .addParameter (U21 )
118118 self .addParameter (U13 )
119119 self .addParameter (U31 )
120120 self .addParameter (U23 )
121121 self .addParameter (U32 )
122- self .addParameter (ParameterAdapter ("Uiso" , a , attr = "Uisoequiv" ))
122+ self .addParameter (ParameterAdapter ("Uiso" , a , attr = "Uisoequiv" ))
123123 # B
124- self .addParameter (ParameterAdapter ("B11" , a , attr = "B11" ))
125- self .addParameter (ParameterAdapter ("B22" , a , attr = "B22" ))
126- self .addParameter (ParameterAdapter ("B33" , a , attr = "B33" ))
127- B12 = ParameterAdapter ("B12" , a , attr = "B12" )
124+ self .addParameter (ParameterAdapter ("B11" , a , attr = "B11" ))
125+ self .addParameter (ParameterAdapter ("B22" , a , attr = "B22" ))
126+ self .addParameter (ParameterAdapter ("B33" , a , attr = "B33" ))
127+ B12 = ParameterAdapter ("B12" , a , attr = "B12" )
128128 B21 = ParameterProxy ("B21" , B12 )
129- B13 = ParameterAdapter ("B13" , a , attr = "B13" )
129+ B13 = ParameterAdapter ("B13" , a , attr = "B13" )
130130 B31 = ParameterProxy ("B31" , B13 )
131- B23 = ParameterAdapter ("B23" , a , attr = "B23" )
131+ B23 = ParameterAdapter ("B23" , a , attr = "B23" )
132132 B32 = ParameterProxy ("B32" , B23 )
133133 self .addParameter (B12 )
134134 self .addParameter (B21 )
135135 self .addParameter (B13 )
136136 self .addParameter (B31 )
137137 self .addParameter (B23 )
138138 self .addParameter (B32 )
139- self .addParameter (ParameterAdapter ("Biso" , a , attr = "Bisoequiv" ))
139+ self .addParameter (ParameterAdapter ("Biso" , a , attr = "Bisoequiv" ))
140140 return
141141
142142 def __repr__ (self ):
@@ -156,6 +156,7 @@ def _setElem(self, el):
156156def _latgetter (par ):
157157 return bind2nd (getattr , par )
158158
159+
159160def _latsetter (par ):
160161 return bind2nd (setattr , par )
161162
@@ -185,19 +186,19 @@ def __init__(self, lattice):
185186 ParameterSet .__init__ (self , "lattice" )
186187 self .angunits = "deg"
187188 self .lattice = lattice
188- l = lattice
189- self .addParameter (ParameterAdapter ("a" , l , _latgetter ( "a" ) ,
190- _latsetter ("a" )))
191- self .addParameter (ParameterAdapter ("b" , l , _latgetter ( "b" ) ,
192- _latsetter ("b" )))
193- self .addParameter (ParameterAdapter ("c" , l , _latgetter ( "c" ) ,
194- _latsetter ("c" )))
195- self .addParameter (ParameterAdapter ("alpha" , l , _latgetter ("alpha" ),
196- _latsetter ("alpha" )))
197- self .addParameter (ParameterAdapter ("beta" , l , _latgetter ("beta" ),
198- _latsetter ("beta" )))
199- self .addParameter (ParameterAdapter ("gamma" , l , _latgetter ("gamma" ),
200- _latsetter ("gamma" )))
189+ lat = lattice
190+ self .addParameter (ParameterAdapter ("a" , lat ,
191+ _latgetter ( "a" ), _latsetter ("a" )))
192+ self .addParameter (ParameterAdapter ("b" , lat ,
193+ _latgetter ( "b" ), _latsetter ("b" )))
194+ self .addParameter (ParameterAdapter ("c" , lat ,
195+ _latgetter ( "c" ), _latsetter ("c" )))
196+ self .addParameter (ParameterAdapter ("alpha" , lat , _latgetter ("alpha" ),
197+ _latsetter ("alpha" )))
198+ self .addParameter (ParameterAdapter ("beta" , lat , _latgetter ("beta" ),
199+ _latsetter ("beta" )))
200+ self .addParameter (ParameterAdapter ("gamma" , lat , _latgetter ("gamma" ),
201+ _latsetter ("gamma" )))
201202 return
202203
203204 def __repr__ (self ):
@@ -242,10 +243,10 @@ def __init__(self, name, stru):
242243 for a in stru :
243244 el = a .element .title ()
244245 # Try to sanitize the name.
245- el = el .replace ("+" ,"p" )
246- el = el .replace ("-" ,"m" )
246+ el = el .replace ("+" , "p" )
247+ el = el .replace ("-" , "m" )
247248 i = cdict .get (el , 0 )
248- aname = "%s%i" % (el ,i )
249+ aname = "%s%i" % (el , i )
249250 cdict [el ] = i + 1
250251 atom = DiffpyAtomParSet (aname , a )
251252 self .addParameterSet (atom )
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