phoenix::GEO Class Reference
[Graph/Tree Types and Classes]

Geometry Class This class has a nested enum for geometries. Supported geometries are:
GEO::none - atoms with no or one bond eg. H, Fl, Cl
GEO::lin - linear geometry for atoms with 2 bonds eg. sp carbon
GEO::tri - trigonal planar geometry eg. sp2 carbon/nitrogen, carboxylate oxygen(lonepairs also count)
GEO::tet - tetrahedral geometry eg. sp3 carbon but also hydroxy oxygen
GEO::bip - trigonal bipyramidal
GEO::oct - octahedral
GEO::UNK - unknown geometry. More...

#include <atom.hpp>

List of all members.

Public Types

enum  _GEO
 the nested enum for geometries

Public Member Functions

 GEO (_GEO g)
 constructor from enum
 GEO (string s)
 constructor from string
bool operator== (GEO g) const
 relational operator==
bool operator== (_GEO g) const
 relational operator==
bool operator!= (GEO g) const
 relational operator!=
bool operator!= (_GEO g) const
 relational operator!=
 operator unsigned int () const
 cast from GEO to unsigned int
 operator string () const
 cast from GEO to string


Detailed Description

Geometry Class This class has a nested enum for geometries. Supported geometries are:
GEO::none - atoms with no or one bond eg. H, Fl, Cl
GEO::lin - linear geometry for atoms with 2 bonds eg. sp carbon
GEO::tri - trigonal planar geometry eg. sp2 carbon/nitrogen, carboxylate oxygen(lonepairs also count)
GEO::tet - tetrahedral geometry eg. sp3 carbon but also hydroxy oxygen
GEO::bip - trigonal bipyramidal
GEO::oct - octahedral
GEO::UNK - unknown geometry.
The documentation for this class was generated from the following file:

Generated on Mon Nov 23 08:31:45 2009 for ParaDockS by  doxygen 1.5.8