4.75 OEGetTorsion

double OEGetTorsion(const OEMolBase &,
                    const OEAtomBase *a,
                    const OEAtomBase *b,
                    const OEAtomBase *c,
                    const OEAtomBase *d)

double OEGetTorsion(const OEConfBaseT<float,3> &,
                    const OEAtomBase *a,
                    const OEAtomBase *b,
                    const OEAtomBase *c,
                    const OEAtomBase *d)

Functions which return the torsion formed by the four atoms a, b, c, and d. The return value is in radians and varies from +PI to -PI. All of the atoms must be contained in the molecule (or conformer) which is passed to the function. The OEConfBaseT is strictly for efficiency. If the absoluted value of the torsion can be used instead, the function OEGetAbsTorsion is much more effcient than calculating the absolute value of the return of this function.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1