Package diffpy :: Package Structure :: Package expansion :: Module supercell_mod
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Module supercell_mod

source code

This module contains functions for simple structure manipulation.



Functions [hide private]
 
supercell(S, mno)
Perform supercell expansion for a structure.
source code
Variables [hide private]
  __id__ = '$Id: supercell_mod.py 3032 2009-04-08 19:15:37Z juha...
Function Details [hide private]

supercell(S, mno)

source code 
Perform supercell expansion for a structure.

New lattice parameters are multiplied and fractional coordinates
divided by corresponding multiplier.  New atoms are grouped with
their source in the original cell.

S   -- an instance of Structure from diffpy.Structure.
mno -- sequence of 3 integers for cell multipliers along
       the a, b and c axes.

Return a new expanded structure instance.
Raise TypeError when S is not Structure instance.
Raise ValueError for invalid mno argument.


Variables Details [hide private]

__id__

Value:
'$Id: supercell_mod.py 3032 2009-04-08 19:15:37Z juhas $'