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.
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#include <atom.hpp>
List of all members.
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:
- /home/martin/phoenix/mgraph/atom.hpp