OpenStructure
|
#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 |
Low level dihedral implementation.
Definition at line 31 of file dihedral.hh.
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 | ( | 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 | ) |
bool Matches | ( | const AtomImplPtr & | a1, |
const AtomImplPtr & | a2, | ||
const AtomImplPtr & | a3, | ||
const AtomImplPtr & | a4 | ||
) | const |
void SetAngleICS | ( | Real | angle, |
bool | update_other | ||
) |
set dihedral angle. Requires an intact internal coordinate system.
angle | new angle in radians |
update_other | If true, connectors of atom3 are updated accordingly, otherwise they will be left untouched |