#include <bond.hpp>
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. |
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.