struct forcefields::SpceCcl::WaterΒΆ

Pointers to molecule of water. Pointers to coordinates and forces of a molecule of water.

#include <spce_ccl.hpp>
 
struct Water {
    // fields
 
    const double*const rh1_;
    const double*const rh2_;
    const double*const ro_;
    const double*const rc_;
    double*const fh1_;
    double*const fh2_;
    double*const fo_;
 
    // construction
 
    Water(double const rh1[], double const rh2[], double const ro[], double const rc[], double fh1[], double fh2[], double fo[]);
    Water(Water const& w, double fh1[], double fh2[], double fo[]);
 
    // methods
 
    void addForces(Water const& w);
};