ObjCryst::ZAtom Class Reference
Class for individual atoms in a ZScatterer Object. More...
Collaboration diagram for ObjCryst::ZAtom:
Public Member Functions | |
| ZAtom (ZScatterer &scatt, const ScatteringPower *pow, const long atomBond=0, const REAL bondLength=1, const long atomAngle=0, const REAL bondAngle=M_PI, const long atomDihedral=0, const REAL dihedralAngle=M_PI, const REAL popu=1., const string &name="") | |
| 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) | |
| const REAL & | GetZBondLength () const |
| Const access to bondlength parameter. | |
| const REAL & | GetZAngle () const |
| Const access to the angle parameter. | |
| const REAL & | GetZDihedralAngle () const |
| Const access to the dihedral angle parameter. | |
| const REAL & | GetOccupancy () const |
| Const access to the ocupancy parameter. | |
| const ScatteringPower * | GetScatteringPower () const |
| ScatteringPower for this atom. | |
| void | SetZBondLength (const REAL) |
| Access to bondlength parameter. | |
| void | SetZAngle (const REAL) |
| Access to the angle parameter. | |
| void | SetZDihedralAngle (const REAL) |
| Access to the dihedral angle parameter. | |
| void | SetOccupancy (const REAL) |
| 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. More... | |
| long | mAtomAngle |
| long | mAtomDihed |
| REAL | mBondLength |
| Bond length, angle and dihedral angle. | |
| REAL | mAngle |
| REAL | mDihed |
| REAL | mOccupancy |
| string | mName |
| Name for this atom. | |
| ZScatterer * | mpScatt |
| the ZScatterer in which this atom is included. | |
Friends | |
| class | ZScatterer |
Detailed Description
Class for individual atoms in a ZScatterer Object.
This class is purely internal to ZScatterer, so should not be used for any other purpose...
Definition at line 86 of file ZScatterer.h.
Member Data Documentation
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private |
The index (in the ZScatterer) of the atoms which are used to define the position of this atom.
Definition at line 141 of file ZScatterer.h.
The documentation for this class was generated from the following files:
