#include <torsion_handle.hh>

Public Member Functions
	TorsionHandle ()

	TorsionHandle (const impl::TorsionImplP &im)

Handle validity
	operator bool () const

bool	IsValid () const

void	Apply (EntityVisitor &v)

const String &	GetName () const

Accessing atoms
AtomHandle	GetFirst () const

AtomHandle	GetSecond () const

AtomHandle	GetThird () const

AtomHandle	GetFourth () const

Real	GetAngle () const

geom::Vec3	GetPos () const

geom::Vec3	GetOriginalPos () const

impl::TorsionImplP &	Impl ()

const impl::TorsionImplP &	Impl () const

void	CheckValidity () const

Detailed Description

Named torsion (dihedral) angle.

A torsion (angle) is determined by three consecutive connections, which means by four consecutive atoms, and is defined by the two planes, one formed by A1-A2-A3, the other by A2-A3-A4

Torsion are named, such that they can be retrieved later by name. They are usually added to the entity when loaded from file. For ab-initio model building, the torsions may be added manually or by an appropriate builder from the conop module such as conop::HeuristicBuilder.

The angle of the torsion may be adjusted with via a call to XCSEditor::SetTorsionAngle.

See also: Roll Helix Example

Definition at line 44 of file torsion_handle.hh.

Constructor & Destructor Documentation

◆ TorsionHandle() [1/2]

TorsionHandle ( )

necessary dummy ctor, creates invalid handle

◆ TorsionHandle() [2/2]

TorsionHandle ( const impl::TorsionImplP & im )

ctor for internal use, in public interface for convenience purposes

Member Function Documentation

◆ Apply()

void Apply ( EntityVisitor & v )

entry point for entity visitor

◆ CheckValidity()

void CheckValidity ( ) const

protected

◆ GetAngle()

Real GetAngle ( ) const

get dihedral angle based on whatever coordinate system is available

◆ GetFirst()

AtomHandle GetFirst ( ) const

return first atom

◆ GetFourth()

AtomHandle GetFourth ( ) const

return fourth atom

◆ GetName()

const String& GetName ( ) const

◆ GetOriginalPos()

geom::Vec3 GetOriginalPos ( ) const

get position, i.e midpoint between the second and third atom (original coordinates)

◆ GetPos()

geom::Vec3 GetPos ( ) const

get position, i.e midpoint between the second and third atom (transformed coordinates)

◆ GetSecond()

AtomHandle GetSecond ( ) const

return second atom

◆ GetThird()

AtomHandle GetThird ( ) const

return third atom

◆ Impl() [1/2]

impl::TorsionImplP& Impl ( )

inline

Definition at line 90 of file torsion_handle.hh.

◆ Impl() [2/2]

const impl::TorsionImplP& Impl ( ) const

inline

Definition at line 94 of file torsion_handle.hh.

◆ IsValid()

bool IsValid ( ) const

check validity of handle

See also: operator bool()

◆ operator bool()

operator bool ( ) const