OEGetAbsTorsionΒΆ

double OEGetAbsTorsion(const OEMolBase &mol, const OEAtomBase *a,
                       const OEAtomBase *b, const OEAtomBase *c,
                       const OEAtomBase *d)
double OEGetAbsTorsion(const OEConfBase &conf, const OEAtomBase *a,
                       const OEAtomBase *b, const OEAtomBase *c,
                       const OEAtomBase *d)

Returns the absolute value of the torsion defined by atoms a, b, c, and d. The return value is in radians and varies from 0 to +PI. This function returns the same value as fabs( OEGetTorsion ), yet it is more efficient. These functions assume that the four atoms are members of the molecule or conformer which is passed to the function. The OEConfBase overload is strictly for efficiency.

mol
The molecule that the pair of atom belongs to.
conf
The conformer that the pair of atom belongs to.
a
One of the end atoms in the torsion.
b
Atom that is connected to a in the torsion.
c
Atom that is connected to d in the torsion.
d
The other end atom in the torsion.