Groups of atoms that can be moved using molecular dynamics principles, taking a list of restraints as ptential. More...

Public Member Functions
	MDAtomGroup ()
	Default constructor.
	MDAtomGroup (std::set< MolAtom * > &vat, std::set< MolBond * > &vb, std::set< MolBondAngle * > &va, std::set< MolDihedralAngle * > &vd)
	Constructor.
void	Print (ostream &os, bool full=true) const
	Print one-line list of atoms moved.

Public Attributes
std::set< MolAtom * >	mvpAtom
std::vector< MolBond * >	mvpBond
std::vector< MolBondAngle * >	mvpBondAngle
std::vector< MolDihedralAngle * >	mvpDihedralAngle

Detailed Description

Groups of atoms that can be moved using molecular dynamics principles, taking a list of restraints as ptential.

This is used to move group of atoms for which no adequate stretch mode can be used, such as inside flexible rings.

Constructor & Destructor Documentation

ObjCryst::MDAtomGroup::MDAtomGroup	(	std::set< MolAtom * > &	vat,
		std::set< MolBond * > &	vb,
		std::set< MolBondAngle * > &	va,
		std::set< MolDihedralAngle * > &	vd
	)

Constructor.

Parameters:

vat,:	list of atoms inside the group
vb,va,vd,:	list of bond, bond angle and dihedral angle restraints

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