Package diffpy :: Package Structure :: Module pdffitstructure :: Class PDFFitStructure

Class PDFFitStructure

     object --+        
              |        
           list --+    
                  |    
structure.Structure --+
                      |
                     PDFFitStructure

PDFFitStructure --> Structure with extra pdffit member

Data members:
    pdffit -- dictionary for storing following extra parameters from
              PDFFit structure files:
                  'scale', 'delta1', 'delta2', 'sratio',
                  'rcut', 'spcgr', 'dcell', 'ncell'

Instance Methods

[hide private]

__init__(self, *args, **kwargs)
define group of atoms in a specified lattice.

source code

read(self, filename, format='auto')
Same as Structure.read, but update spcgr value in self.pdffit when parser can get spacegroup. source code

readStr(self, s, format='auto')
Same as Structure.readStr, but update spcgr value in self.pdffit when parser can get spacegroup. source code

Inherited from structure.Structure: __setitem__, __setslice__, __str__, addNewAtom, angle, append, distance, extend, getAtom, getLabels, getLastAtom, insert, placeInLattice, write, writeStr

Inherited from structure.Structure (private): _get_lattice, _set_lattice, _uncache, _update_labels

Inherited from list: __add__, __contains__, __delitem__, __delslice__, __eq__, __ge__, __getattribute__, __getitem__, __getslice__, __gt__, __hash__, __iadd__, __imul__, __iter__, __le__, __len__, __lt__, __mul__, __ne__, __new__, __repr__, __reversed__, __rmul__, count, index, pop, remove, reverse, sort

Inherited from object: __delattr__, __reduce__, __reduce_ex__, __setattr__

Properties

[hide private]

Inherited from structure.Structure: lattice

Inherited from object: __class__

Method Details

[hide private]

init(self, *args, **kwargs)
(Constructor)

source code

define group of atoms in a specified lattice.

atoms    -- list of Atom instances to be included in this Structure.
            When atoms argument is an existing Structure instance,
            the new Structure is its copy.
lattice  -- instance of Lattice defining coordinate systems, property.
title    -- string description of the structure
filename -- optional, name of a file to load the structure from.
            Overrides atoms argument when specified.

Structure(stru)     create a copy of Structure instance stru.

Because Structure is inherited from a list it can use list expansions,
for example:
    oxygen_atoms = [ for a in stru if a.element == "O" ]
    oxygen_stru = Structure(oxygen_atoms, lattice=stru.lattice)

Overrides: structure.Structure.__init__: (inherited documentation)

read(self, filename, format=`'auto'`)

source code

Same as Structure.read, but update spcgr value in
self.pdffit when parser can get spacegroup.

Return instance of StructureParser used to load the data.
See Structure.read() for more info.

Overrides: structure.Structure.read

readStr(self, s, format=`'auto'`)

source code

Same as Structure.readStr, but update spcgr value in
self.pdffit when parser can get spacegroup.

Return instance of StructureParser used to load the data.
See Structure.readStr() for more info.

Overrides: structure.Structure.readStr

Class PDFFitStructure

__init__(self, *args, **kwargs) (Constructor)

read(self, filename, format='auto')

readStr(self, s, format='auto')

init(self, *args, **kwargs)
(Constructor)

read(self, filename, format=`'auto'`)

readStr(self, s, format=`'auto'`)