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:

[legend]List of all members.

Public Attributes
const ScatteringPower *	mpPow
unsigned long	mBondAtom
unsigned long	mBondAngleAtom
unsigned long	mDihedralAtom
REAL	mBondLength
REAL	mBondAngle
REAL	mDihedralAngle

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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.

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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

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The documentation for this struct was generated from the following file:

• Molecule.h

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