#include <atom.hpp>
Public Member Functions | |
ResidueKey | Parent () const |
returns the parent ResidueKey | |
ELE | Element () const |
returns the element of the atom | |
void | Element (ELE e) |
sets the element of the atom | |
GEO | Geometry () const |
returns the geometry of the atom | |
void | Geometry (GEO g) |
sets the geometry of the atom | |
Vec3_t | Coord () const |
returns the coordinates of the atom | |
void | Coord (Vec3_t c) |
sets the coordinates of the atom | |
string | Name () const |
returns the name of the atom | |
void | Name (string n) |
sets the name of the atom | |
unsigned int | FFType () const |
returns the forcefield type of the atom | |
void | FFType (unsigned int t) |
sets the forcefield type of the atom | |
Float_t | Charge () const |
returns the charge of the atom | |
void | Charge (Float_t c) |
sets the charge of the atom | |
Float_t | FormalCharge () const |
returns the formal charge of the atom | |
void | FormalCharge (Float_t c) |
sets the formal charge of the atom | |
bool | Valid () const |
returns a validation flag, only with -DDEBUG | |
Friends | |
AtomKey | aCreate (ResidueKey p, ELE e, Vec3_t c, GEO g) |
Create a new atom. | |
void | aDelete (AtomKey k) |
Delete an atom. | |
BondKey | bCreate (AtomKey a1, AtomKey a2, BT bt) |
Create a new bond. | |
void | bDelete (BondKey k) |
Delete a bond. |
Create a new atom.
Create a new atom with element e, coordinates c and geometrie g at the end of residue p and return the new AtomKey.
void aDelete | ( | AtomKey | k | ) | [friend] |
Delete an atom.
Delete atom a and all of its bonds.
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.