bool OESetTorsion(OEMolBase &mol, OEAtomBase *a, OEAtomBase *b, OEAtomBase *c, OEAtomBase *d, double ang) bool OESetTorsion(OEConfBase &conf, OEAtomBase *a, OEAtomBase *b, OEAtomBase *c, OEAtomBase *d, double ang)
Sets torsion angle defined by atoms a, b, c and d to the angle
in the argument radians. It is presumed that each of these atoms are
members of the molecules passed to the function. All atoms which are
attached to ‘c’ (excluding ‘b’) are rotated. If the bond defined by
atoms ‘b’ and ‘c’ are in a ring, no change to the torsion will occur.
However, an overall rotation of the molecule may be a side effect.
The functions return
true if completes successfully. The functions
false if the central bond is part of a ring, or if
the atoms are on top of each other.
The molecule that the atoms belong to.
The conformer that the atoms belong to.
One of the end atoms in the torsion.
Atom that is connected to a in the torsion.
Atom that is connected to d in the torsion.
The other end atom in the torsion.
The angle in radians.