Dihedral Class Reference

#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.

See also

Roll Helix Example

Definition at line 31 of file dihedral.hh.

Constructor & Destructor Documentation

Dihedral() [1/2]

Dihedral	(	const AtomImplPtr &	atom1,
		const AtomImplPtr &	atom2,
		const AtomImplPtr &	atom3,
		const AtomImplPtr &	atom4
	)

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

Dihedral() [2/2]

Dihedral

(

const AtomImplList &

atoms

)

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

Member Function Documentation

GetAngleICS()

Real GetAngleICS

(

)

const

get dihedral angle based on internal coordinate system

GetAngleXCS()

Real GetAngleXCS

(

)

const

get dihedral angle base on atom position

GetFirst()

AtomImplPtr GetFirst

(

)

const

GetFourth()

AtomImplPtr GetFourth

(

)

const

GetOriginalPos()

geom::Vec3 GetOriginalPos

(

)

const

GetPos()

geom::Vec3 GetPos

(

)

const

GetSecond()

AtomImplPtr GetSecond

(

)

const

GetThird()

AtomImplPtr GetThird

(

)

const

IsAtomInvolved()

bool IsAtomInvolved

(

const AtomImplPtr &

atom

)

Matches()

bool Matches	(	const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3,
		const AtomImplPtr &	a4
	)		const

SetAngleICS()

void SetAngleICS	(	Real	angle,
		bool	update_other
	)

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

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

• build-dev-doc/stage/include/ost/mol/impl/dihedral.hh