ObjCryst::Molecule::RotorGroup Struct Reference

Defines a group of atoms which can be rotated around an axis defined by two other atoms. More...

List of all members.

Public Member Functions
	RotorGroup (const MolAtom &at1, const MolAtom &at2)
	Constructor, with the two atoms around which the rotation shall be made.

Public Attributes
const MolAtom *	mpAtom1
	The first atom defining the rotation axis.
const MolAtom *	mpAtom2
	The second atom defining the rotation axis.
set< MolAtom * >	mvRotatedAtomList
	The set of atoms that are to be rotated.
REAL	mBaseRotationAmplitude
	The recommended rotation amplitude, for a base global optimization displacement, to obtain an average 0.1 Angstroem displacement per atom (pi*0.04 by default)

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Detailed Description

Defines a group of atoms which can be rotated around an axis defined by two other atoms.

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Constructor & Destructor Documentation

ObjCryst::Molecule::RotorGroup::RotorGroup	(	const MolAtom &	at1,
		const MolAtom &	at2
	)

Constructor, with the two atoms around which the rotation shall be made.

The list of atoms to be rotated is initially empty.

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Member Data Documentation

REAL ObjCryst::Molecule::RotorGroup::mBaseRotationAmplitude

The recommended rotation amplitude, for a base global optimization displacement, to obtain an average 0.1 Angstroem displacement per atom (pi*0.04 by default)

This is learnt at the beginning of an optimization, i.e. in Molecule::BuildRotorGroup()

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

• Molecule.h