Public Methods | |
MolAtom (const REAL x, const REAL y, const REAL z, const ScatteringPower *pPow, const string &name, Molecule &parent) | |
Constructor for a MolAtom. | |
virtual | ~MolAtom () |
Destructor. | |
bool | IsDummy () const |
Returns true if this is a dummy atom, i.e. | |
Private Attributes | |
string | mName |
Name for this atom. | |
REAL | mX |
Cartesian oordinates in the Molecule reference frame. | |
REAL | mY |
Cartesian oordinates in the Molecule reference frame. | |
REAL | mZ |
Cartesian oordinates in the Molecule reference frame. | |
REAL | mOccupancy |
Occupancy. | |
const ScatteringPower * | mpScattPow |
ScatteringPower. | |
Molecule * | mpMol |
Parent Molecule. |
This keeps coordinates, recorded in a cartesian frame (in Angstroem), the associated scattering power and it also keeps in a list of all bonds in which this atom is involved.
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Destructor. Tells the parent Molecule and all Bond that it is being destroyed. |
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Returns true if this is a dummy atom, i.e. without an associated scattering power. Dummy atoms can be used to mark positions, or for restraints. |