Main Page | Namespace List | Class Hierarchy | Alphabetical List | Class List | File List | Namespace Members | Class Members | File Members | Related Pages

ObjCryst::Molecule::RotorGroup Struct Reference

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

Collaboration diagram for ObjCryst::Molecule::RotorGroup:

Collaboration graph
[legend]
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 MolAtommpAtom1
 The first atom defining the rotation axis.

const MolAtommpAtom2
 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).


Detailed Description

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


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.


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()

const MolAtom* ObjCryst::Molecule::RotorGroup::mpAtom1
 

The first atom defining the rotation axis.

const MolAtom* ObjCryst::Molecule::RotorGroup::mpAtom2
 

The second atom defining the rotation axis.

set<MolAtom *> ObjCryst::Molecule::RotorGroup::mvRotatedAtomList
 

The set of atoms that are to be rotated.


The documentation for this struct was generated from the following file:
Generated on Tue Nov 14 15:04:21 2006 for ObjCryst++ by doxygen 1.3.6