4.134 OESetTorsion

bool OESetTorsion(OEMolBase &,
                  OEAtomBase *a,
                  OEAtomBase *b,
                  OEAtomBase *c,
                  OEAtomBase *d,
                  double radians)

bool OESetTorsion(OEConfBaseT<float,3> &,
                  OEAtomBase *a,
                  OEAtomBase *b,
                  OEAtomBase *c,
                  OEAtomBase *d,
                  double radians)

This function 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.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1