#include <dihedral.hh>

Inherited by TorsionImpl.

Public Member Functions
	Dihedral (const AtomImplPtr &atom1, const AtomImplPtr &atom2, const AtomImplPtr &atom3, const AtomImplPtr &atom4)
	Dihedral (const AtomImplList &atoms)
Real	GetAngleXCS () const
Real	GetAngleICS () const
void	SetAngleICS (Real angle, bool update_other)
geom::Vec3	GetPos () const
geom::Vec3	GetOriginalPos () const
bool	IsAtomInvolved (const AtomImplPtr &atom)
AtomImplPtr	GetFirst () const
AtomImplPtr	GetSecond () const
AtomImplPtr	GetThird () const
AtomImplPtr	GetFourth () const
bool	Matches (const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3, const AtomImplPtr &a4) const

Detailed Description

Low level dihedral implementation.

Definition at line 31 of file dihedral.hh.

Constructor & Destructor Documentation

construct new dihedral as defined by the four consecutive atoms atom1 to atom4

Dihedral ( const AtomImplList & atoms )

construct new dihedral as defined by the four consecutive atoms stored in atoms

Real GetAngleICS ( ) const

get dihedral angle based on internal coordinate system

Real GetAngleXCS ( ) const

get dihedral angle base on atom position

AtomImplPtr GetFirst ( ) const

AtomImplPtr GetFourth ( ) const

geom::Vec3 GetOriginalPos ( ) const

geom::Vec3 GetPos ( ) const

AtomImplPtr GetSecond ( ) const

AtomImplPtr GetThird ( ) const

bool IsAtomInvolved ( const AtomImplPtr & atom )

set dihedral angle. Requires an intact internal coordinate system.

Parameters:

angle	new angle in radians
update_other	If true, connectors of atom3 are updated accordingly, otherwise they will be left untouched

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