ObjCryst::MDAtomGroup Struct Reference

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.

Definition at line 685 of file Molecule.h.

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 files: