Trees       Indices       Help   
2015-4 Schrodinger Python API
Package schrodinger :: Package trajectory :: Module order_parameters
[hide private]
[frames] | no frames]

Module order_parameters

A modue of classes for calculating order parameters

Copyright Schrodinger Inc. All rights reserved. Contributores: Dmitry Lupyan

Classes [hide private]
  OrderParameter
Given the Direcator (local or global), and the descriptor (local or global),...
Functions [hide private]
numpy.array
get_dipole_direction(st)
Return unit vector of a structure's dipole
list
get_moment_direction(st)
Return the principle moment (of intertia) of a given structure
list
get_SMARTS_direction(st, atom_pair)
Return a list of unit vectors that matches specific pair of atoms
Variables [hide private]
  __package__ = 'schrodinger.trajectory'
Function Details [hide private]

get_dipole_direction(st)

 

Return unit vector of a structure's dipole

Parameters:
  • st (schrodinger.structure) - Structure object
Returns: numpy.array
unit vector of the dipole

get_moment_direction(st)

 

Return the principle moment (of intertia) of a given structure

Parameters:
  • st (schrodinger.structure) - Structure object
Returns: list
unit vector

get_SMARTS_direction(st, atom_pair)

 

Return a list of unit vectors that matches specific pair of atoms

Parameters:
  • st (schrodinger.structure) - Structure object
  • st (schrodinger.structure) - List of two atom indices
  • atom_pair (list)
Returns: list
unit vector

   Trees       Indices       Help   
2015-4 Schrodinger Python API
Generated by Epydoc 3.0.1 on Tue Nov 10 06:06:59 2015 http://epydoc.sourceforge.net