Rigid groups of atoms inside a molecule. More...

Public Member Functions
std::string	GetName () const

Public Attributes
Quaternion	mQuat
	The unit quaternion defining the orientation - this is used during optimizations to rotate all atoms as a group.
REAL	mX
	The translation of all the atoms as a group The values will be resetted whenever entering or leaving an optimization.
REAL	mY
REAL	mZ
std::set< unsigned int >	mvIdx
	Temporary list of the atoms indices in the molecule, used during optimization This is created in Molecule::BeginOptimization()

Detailed Description

Rigid groups of atoms inside a molecule.

These atoms can be moved as a group using one rotation and one translation.

Warning:: : the rotation (quaternion) and translation parameters are not saved or displayed, so any time this must be done Molecule::ResetRigidGroupsPar() must be called beforehand - this will use the rotation and translation parameters to generate the final atomic coordinates, and reset mQuat,mX,mY and mZ.

Member Data Documentation

Quaternion ObjCryst::RigidGroup::mQuat

mutable

The unit quaternion defining the orientation - this is used during optimizations to rotate all atoms as a group.

The quaternion does not give an absolute position - its value will be resetted whenever entering or leaving an optimization.

REAL ObjCryst::RigidGroup::mX

mutable

The translation of all the atoms as a group The values will be resetted whenever entering or leaving an optimization.

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