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ObjCryst::MolZAtom Struct Reference

Light-weight representation of an atom in the molecule, as a part of a Z-matrix. More...

Collaboration diagram for ObjCryst::MolZAtom:

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Public Attributes

const ScatteringPowermpPow
unsigned long mBondAtom
unsigned long mBondAngleAtom
unsigned long mDihedralAtom
REAL mBondLength
REAL mBondAngle
REAL mDihedralAngle

Detailed Description

Light-weight representation of an atom in the molecule, as a part of a Z-matrix.

This is used to export the Molecule structure to a z-matrix.

Todo:
: some flags could be added to mark the fixed/limited nature of the parameters.


Member Data Documentation

REAL ObjCryst::MolZAtom::mBondAngle
 

unsigned long ObjCryst::MolZAtom::mBondAngleAtom
 

unsigned long ObjCryst::MolZAtom::mBondAtom
 

REAL ObjCryst::MolZAtom::mBondLength
 

REAL ObjCryst::MolZAtom::mDihedralAngle
 

unsigned long ObjCryst::MolZAtom::mDihedralAtom
 

const ScatteringPower* ObjCryst::MolZAtom::mpPow
 


The documentation for this struct was generated from the following file:
Generated on Tue Nov 14 15:04:14 2006 for ObjCryst++ by doxygen 1.3.6