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

Bond Class Class Bond represents the edges in a molecular graph. A Bond has two AtomKeys for the atoms, which are connected by the bond, and a bondtype (class BT). The atoms are named Atom1 and Atom2. Its also possible to store a forcefield type (unsigned int) in the bond. More...

#include <bond.hpp>

List of all members.

Public Member Functions

AtomKey Atom1 () const
 returns Atom1
AtomKey Atom2 () const
 returns Atom2
BT Type () const
 returns the type of the bond
void Type (BT bt)
 sets the type of the bond
unsigned int FFType () const
 returns the forcefield type
void FFType (unsigned int n)
 sets the forcefield type
bool Valid () const
 returns a validation flag, only with -DDEBUG

Friends

BondKey bCreate (AtomKey a1, AtomKey a2, BT bt)
 Create a new bond.
void bDelete (BondKey k)
 Delete a bond.


Detailed Description

Bond Class Class Bond represents the edges in a molecular graph. A Bond has two AtomKeys for the atoms, which are connected by the bond, and a bondtype (class BT). The atoms are named Atom1 and Atom2. Its also possible to store a forcefield type (unsigned int) in the bond.

Friends And Related Function Documentation

BondKey bCreate ( AtomKey  a1,
AtomKey  a2,
BT  bt 
) [friend]

Create a new bond.

Create a new bond with bond type bt from atom a1 to atom a2 and return the new BondKey. If a bond between this atoms already exists it will be overwriten.

void bDelete ( BondKey  k  )  [friend]

Delete a bond.

Delete bond b.


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