FOX/ObjCryst++  1.10.X (development)
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. More...
 
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.

Constructor & Destructor Documentation

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

Constructor.

Parameters
vatlist of atoms inside the group
vb,va,vdlist of bond, bond angle and dihedral angle restraints

Definition at line 1853 of file Molecule.cpp.


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