Class SmartsDirector

      object --+        
               |        
GeomAnalyzerBase --+    
                   |    
  _CompositeAnalyzer --+
                       |
                      SmartsDirector

Known Subclasses:

Direction of atom pairs from SMARTS pattern.

Convention: the vector is pointing from the first atom to the second

Instance Methods

[hide private]

__init__(self, msys_model, cms_model, asl, smarts)
x.__init__(...) initializes x; see help(type(x)) for signature

__call__(self)

reduce_vec(self, n, m)
Calculate Legendre polynomial P2 using inner product of n and m as input

Inherited from _CompositeAnalyzer (private): _postcalc, _precalc

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Static Methods

[hide private]

Inherited from GeomAnalyzerBase (private): _get_sites, _sites2gids

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, msys_model, cms_model, asl, smarts)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

smarts - This SMARTS pattern should pick bonds, i.e., atom pairs

Overrides: object.__init__

call(self)
(Call operator)

Overrides: GeomAnalyzerBase.__call__

reduce_vec(self, n, m)

Calculate Legendre polynomial P2 using inner product of n and m as input

Parameters:

m (N'x3 numpy.array where N' is the number of chemical bonds) - output of SmartsDirector for one frame
n (Nx3 numpy.array where N is the number of molecules and the ordering reflects the molecule number)

Class SmartsDirector

__init__(self, msys_model, cms_model, asl, smarts) (Constructor)

__call__(self) (Call operator)

reduce_vec(self, n, m)

init(self, msys_model, cms_model, asl, smarts)
(Constructor)

call(self)
(Call operator)