#include <ZScatterer.h>
Public Methods | |
ZAtom (ZScatterer &scatt, const ScatteringPower *pow, const long atomBond=0, const double bondLength=1, const long atomAngle=0, const double bondAngle=M_PI, const long atomDihedral=0, const double dihedralAngle=M_PI, const double popu=1., const string &name="") | |
~ZAtom () | |
const string & | GetClassName () const |
const string & | GetName () const |
void | SetName (const string &) |
const ZScatterer & | GetZScatterer () const |
Get the ZScatterer associated to this ZAtom. | |
ZScatterer & | GetZScatterer () |
Get the ZScatterer associated to this ZAtom. | |
long | GetZBondAtom () const |
Index of the 1st atom used to define the atom in the Z-Matrix (the one from which the bondlength is calculated). | |
long | GetZAngleAtom () const |
Index of the 2nd atom used to define the atom in the Z-Matrix (the one from which the angle is calculated). | |
long | GetZDihedralAngleAtom () const |
Index of the 3rd atom used to define the atom in the Z-Matrix (the one from which the dihedral angle is calculated). | |
double | GetZBondLength () const |
Const access to bondlength parameter. | |
double | GetZAngle () const |
Const access to the angle parameter. | |
double | GetZDihedralAngle () const |
Const access to the dihedral angle parameter. | |
double | GetOccupancy () const |
Const access to the ocupancy parameter. | |
const ScatteringPower * | GetScatteringPower () const |
ScatteringPower for this atom. | |
void | SetZBondLength (const double) |
Access to bondlength parameter. | |
void | SetZAngle (const double) |
Access to the angle parameter. | |
void | SetZDihedralAngle (const double) |
Access to the dihedral angle parameter. | |
void | SetOccupancy (const double) |
Access to the dihedral angle parameter. | |
void | SetScatteringPower (const ScatteringPower *) |
Set the ScatteringPower. | |
void | XMLOutput (ostream &os, int indent=0) const |
void | XMLInput (istream &is, const XMLCrystTag &tag) |
Private Attributes | |
const ScatteringPower * | mpScattPow |
The ScatteringPower corresponding to this atom. | |
long | mAtomBond |
The index (in the ZScatterer) of the atoms which are used to define the position of this atom. | |
long | mAtomAngle |
The index (in the ZScatterer) of the atoms which are used to define the position of this atom. | |
long | mAtomDihed |
The index (in the ZScatterer) of the atoms which are used to define the position of this atom. | |
double | mBondLength |
Bond length, angle and dihedral angle. | |
double | mAngle |
Bond length, angle and dihedral angle. | |
double | mDihed |
Bond length, angle and dihedral angle. | |
double | mOccupancy |
Bond length, angle and dihedral angle. | |
string | mName |
Name for this atom. | |
ZScatterer * | mpScatt |
the ZScatterer in which this atom is included. | |
Friends | |
class | ZScatterer |