Collaboration diagram for ObjCryst::MolAtom:
Public Member Functions | |
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. | |
void | SetName (const string &name) |
const string & | GetName () const |
string & | GetName () |
const Molecule & | GetMolecule () const |
Molecule & | GetMolecule () |
const REAL & | X () const |
const REAL & | Y () const |
const REAL & | Z () const |
REAL & | X () |
REAL & | Y () |
REAL & | Z () |
REAL | GetX () const |
REAL | GetY () const |
REAL | GetZ () const |
REAL | GetOccupancy () const |
void | SetX (const REAL) |
void | SetY (const REAL) |
void | SetZ (const REAL) |
void | SetOccupancy (const REAL) |
bool | IsDummy () const |
Returns true if this is a dummy atom, i.e. | |
const ScatteringPower & | GetScatteringPower () const |
void | SetScatteringPower (const ScatteringPower &) |
virtual void | XMLOutput (ostream &os, int indent=0) const |
virtual void | XMLInput (istream &is, const XMLCrystTag &tag) |
void | SetIsInRing (const bool r) const |
Flag this atom as being in a ring (or not). | |
bool | IsInRing () const |
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. | |
bool | mIsInRing |
Is the atom in a ring ? |
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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Constructor for a MolAtom.
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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. |
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Flag this atom as being in a ring (or not). This is a const method because the existence of a ring is only a consequence of the connectivity of the Molecule. |
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Is the atom in a ring ?
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Name for this atom.
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Occupancy.
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Parent Molecule.
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Cartesian oordinates in the Molecule reference frame.
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Cartesian oordinates in the Molecule reference frame.
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Cartesian oordinates in the Molecule reference frame.
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