OEGetAngle¶

double OEGetAngle(const OEMolBase &mol, const OEAtomBase *a, const OEAtomBase *b,
                  const OEAtomBase *c)
double OEGetAngle(const OEConfBase &conf, const OEAtomBase *a,
                  const OEAtomBase *b, const OEAtomBase *c)
double OEGetAngle(const OEMolBase &ma, const OEAtomBase *a, const OEMolBase &mb,
                  const OEAtomBase *b, const OEMolBase &mc, const OEAtomBase *c)
double OEGetAngle(const OEConfBase &ca, const OEAtomBase *a,
                  const OEConfBase &cb, const OEAtomBase *b,
                  const OEConfBase &cc, const OEAtomBase *c)

Returns the angle formed by three atoms where the atom passed in as the b argument is the vertex. The function which takes a single OEMolBase argument assumes that all three atoms are contained in the single molecule. The OEConfBase overload functions are not strictly necessary, but are useful for efficiency.

mol

The molecule that the atoms belong to (when all atoms belong to the same molecule).

conf

The conformer that the atoms belong to (when all atoms belong to the same conformer).

a

One of the end atoms.

b

The vertex atom.

c

One of the end atoms.

ma

The molecule that atom a belongs to (when the atoms are in three different molecule).

mb

The molecule that atom b belongs to (when the atoms are in three different molecule).

mc

The molecule that atom c belongs to (when the atoms are in three different molecule).

ca

The conformer that atom a belongs to (when the atoms are in three different conformer).

cb

The conformer that atom b belongs to (when the atoms are in three different conformer).

cc

The conformer that atom c belongs to (when the atoms are in three different conformer).