Topology class

namespace mdk

class Topology

#include <Topology.hpp>

An object representing the “topology” of the simulation box. In particular, we want to compute PBC-adjusted distances between residues.

Public Functions

void setCell(VRef cell)

inline void fix(Vector &v) const

inline Vector operator()(Vector v) const

Public Members

Vector cell

Vector cellInv

bool use[3] = {false, false, false}