diffpy.Structure.bratomsstructure.BRAtomsStructure

Class BRAtomsStructure

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

BRAtomsStructure --> Structure with extra information for use with Bruce Ravel's atoms program. Data members: bratoms -- dictionary for storing following extra parameters from atoms .inp files. 'space', 'output', 'rmax', 'core', 'edge', 'shift', 'nitrogen', 'argon', 'krypton' see the following web site for descriptions. http://leonardo.phys.washington.edu/~ravel/software/doc/Atoms/Atoms/node7.html

Instance Methods

[hide private]

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

source code

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

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)

Class BRAtomsStructure

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

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