Package schrodinger :: Package application :: Package desmond :: Package packages :: Module analysis :: Class Dipole

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Class Dipole

      object --+        
               |        
GeomAnalyzerBase --+    
                   |    
  _CompositeAnalyzer --+
                       |
                      Dipole

Electric dipole moment of the selected atoms, in unit of debye.

The result may not be reliable when the structure of the selected atoms are large compared to the simulation box. The unwrapping with respect to periodic boundary condition provided by CenterOf is based on circular mean and may not be adequate.

Instance Methods

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

_postcalc(self, *args)

Inherited from _CompositeAnalyzer (private): _precalc

Inherited from GeomAnalyzerBase: __call__

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

Static Methods

Inherited from GeomAnalyzerBase (private): _get_sites, _sites2gids

Class Variables

EA2DEBYE = 4.802813198

Properties

Inherited from object: __class__

Method Details

init(self, msys_model, cms_model, aids)
(Constructor)

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

Overrides: object.__init__: (inherited documentation)

_postcalc(self, *args)

Overrides: GeomAnalyzerBase._postcalc: (inherited documentation)