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OpenStructure
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#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 |
| 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 |
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.
Definition at line 44 of file torsion_handle.hh.
| TorsionHandle | ( | ) |
necessary dummy ctor, creates invalid handle
| TorsionHandle | ( | const impl::TorsionImplP & | im | ) |
ctor for internal use, in public interface for convenience purposes
| void Apply | ( | EntityVisitor & | v | ) |
entry point for entity visitor
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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
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inline |
Definition at line 90 of file torsion_handle.hh.
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inline |
Definition at line 94 of file torsion_handle.hh.
| bool IsValid | ( | ) | const |
check validity of handle
| operator bool | ( | ) | const |
check validity of handle
check, whether the torsion handle points to a valid torsion.
1.8.5