OEGetDistance¶

double OEGetDistance(const OEMolBase &mol, const OEAtomBase *a,
                     const OEAtomBase *b)
double OEGetDistance(const OEConfBase &conf, const OEAtomBase *a,
                     const OEAtomBase *b)
double OEGetDistance(const OEMolBase &ma, const OEAtomBase *a,
                     const OEMolBase &mb, const OEAtomBase *b)
double OEGetDistance(const OEConfBase &ca, const OEAtomBase *a,
                     const OEConfBase &cb, const OEAtomBase *b)

Calculates the distance between two atoms. The first two functions which take a single molecule (either OEMolBase or OEConfBase) assume that the two atoms are both in the single molecule. If the atoms are in different molecules, the function which takes two molecule arguments should be used. OEConfBase inherits from OEMolBase and strictly speaking the overload is not necessary. However, the specific OEConfBase implementation can be more efficient.

mol

The molecule that the pair of atom belongs to (when all atoms belong to the same molecule).

conf

The conformer that the pair of atom belongs to (when all atoms belong to the same conformer).

a

The first atom.

b

The second atom.

ma

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

mb

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

ca

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

cb

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