ICSEditor Class Reference

editor for internal molecule coordinates More...

#include <ics_editor.hh>

Inherits ost::mol::EditorBase.

Public Member Functions
	~ICSEditor ()
	ICSEditor (const ICSEditor &rhs)
ICSEditor &	operator= (const ICSEditor &rhs)
void	SetBondLength (const BondHandle &bond, Real length)
bool	SetAngle (const AtomHandle &atom_a, const AtomHandle &atom_b, const AtomHandle &atom_c, Real angle)
void	SetTorsionAngle (TorsionHandle torsion, Real angle, bool update_others=true)
void	RotateTorsionAngle (TorsionHandle torsion, Real delta, bool update_others=true)
void	RotateTorsionAngle (const AtomHandle &atom_a, const AtomHandle &atom_b, const AtomHandle &atom_c, const AtomHandle &atom_d, Real angle, bool update_others=true)
void	SetTorsionAngle (const AtomHandle &atom_a, const AtomHandle &atom_b, const AtomHandle &atom_c, const AtomHandle &atom_d, Real angle, bool update_others=true)
void	UpdateXCS ()
Protected Member Functions
	ICSEditor (const EntityHandle &ent, EditMode mode)
void	Update ()
Friends
class	EntityHandle

---

Detailed Description

editor for internal molecule coordinates

See also:

Entity Editors, Roll Helix Example

Definition at line 34 of file ics_editor.hh.

---

Constructor & Destructor Documentation

~ICSEditor

(

)

ICSEditor	(	const EntityHandle &	ent,
		EditMode	mode
	)			[protected]

ICSEditor

(

const ICSEditor &

rhs

)

---

Member Function Documentation

ICSEditor& operator=

(

const ICSEditor &

rhs

)

void RotateTorsionAngle	(	const AtomHandle &	atom_a,
		const AtomHandle &	atom_b,
		const AtomHandle &	atom_c,
		const AtomHandle &	atom_d,
		Real	angle,
		bool	update_others = true
	)

void RotateTorsionAngle	(	TorsionHandle	torsion,
		Real	delta,
		bool	update_others = true
	)

rotate torsion angle

bool SetAngle	(	const AtomHandle &	atom_a,
		const AtomHandle &	atom_b,
		const AtomHandle &	atom_c,
		Real	angle
	)

Set angle of vectors formed by a12 and a13 to the given value.

The angle is adjusted in such a way that the plane given by the 3 atom positions is kept invariant (the vectors are rotated around the plane normal).

Setting the angle requires the 3 atoms to be connected with bond. If they are not, the method will fail. The method is solely based on the internal coordinate system.

void SetBondLength	(	const BondHandle &	bond,
		Real	length
	)

set the lengh of the bond, ie the distance of the second atom from the first

Calling BondHandle::SetLength will bring the external coordinate system out of sync. It will not be updated until EntityHandle::UpdateICS() is called.

See also:

EntityHandle::UpdateICS

void SetTorsionAngle	(	const AtomHandle &	atom_a,
		const AtomHandle &	atom_b,
		const AtomHandle &	atom_c,
		const AtomHandle &	atom_d,
		Real	angle,
		bool	update_others = true
	)

void SetTorsionAngle	(	TorsionHandle	torsion,
		Real	angle,
		bool	update_others = 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 SetDihedralAngle() function

See also:

RotateTorsionAngle

void Update

(

)

[protected]

void UpdateXCS

(

)

immediately update external coordinate system

---

Friends And Related Function Documentation

friend class EntityHandle [friend]

Definition at line 36 of file ics_editor.hh.

---

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

• stage/include/ost/mol/ics_editor.hh