Pair type class

namespace mdk

Enums

enum PairType

A “pair type”, as distinguished by a number of force fields, such as HeuresticBondAngles or HeuresticDihedralAngles.

Values:

enumerator GG

enumerator GP

enumerator GX

enumerator PG

enumerator PP

enumerator PX

enumerator XG

enumerator XP

enumerator XX

Functions

std::vector<PairType> pairTypes()

PairType pairType(AminoAcid const &acid1, AminoAcid const &acid2)

Variables

constexpr int numOfPTs = 9