TorsionHandle Class Reference

#include <torsion_handle.hh>

Public Member Functions
	TorsionHandle ()
	TorsionHandle (const impl::TorsionImplP &im)
void	Apply (EntityVisitor &v)
const String &	GetName () const
Real	GetAngle () const
geom::Vec3	GetPos () const
geom::Vec3	GetOriginalPos () const
void	SetAngle (Real a, bool up=true)
void	RotateAngle (Real angle, bool up=true)
impl::TorsionImplP &	Impl ()
const impl::TorsionImplP &	Impl () const
Handle validity
	operator bool () const
bool	IsValid () const
Accessing atoms
AtomHandle	GetFirst () const
AtomHandle	GetSecond () const
AtomHandle	GetThird () const
AtomHandle	GetFourth () const

Protected Member Functions
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.

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Constructor & Destructor Documentation

TorsionHandle

(

)

necessary dummy ctor, creates invalid handle

TorsionHandle

(

const impl::TorsionImplP &

im

)

ctor for internal use, in public interface for convenience purposes

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Member Function Documentation

void Apply

(

EntityVisitor &

v

)

entry point for entity visitor

void CheckValidity ( ) const

protected

Real GetAngle

(

)

const

get dihedral angle based on whatever coordinate system is available

AtomHandle GetFirst

(

)

const

return first atom

AtomHandle GetFourth

(

)

const

return fourth atom

const String& GetName

(

)

const

geom::Vec3 GetOriginalPos

(

)

const

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

geom::Vec3 GetPos

(

)

const

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

AtomHandle GetSecond

(

)

const

return second atom

AtomHandle GetThird

(

)

const

return third atom

impl::TorsionImplP& Impl ( )

inline

Definition at line 102 of file torsion_handle.hh.

const impl::TorsionImplP& Impl ( ) const

inline

Definition at line 106 of file torsion_handle.hh.

bool IsValid

(

)

const

check validity of handle

See also:

operator bool()

operator bool

(

)

const

check validity of handle

check, whether the torsion handle points to a valid torsion.

Note:

It is an error to use any method other than IsValid, Impl() and operator bool() when the handle is invalid. An InvalidHandle exception will be thrown.

void RotateAngle	(	Real	angle,
		bool	up = true
	)

relative rotation, either upstream or downstream

void SetAngle	(	Real	a,
		bool	up = true
	)

set absolute torsion angle

All connectors at the third atom (A3) will be adjusted accordingly. If you only want to adjust the bond between A3 and A4, and leave the other bonds untouched, use the ost::SetDihedralAngle() function

See also:

RotateAngle

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

• stage/include/ost/mol/torsion_handle.hh