12 #ifndef __RD_SNAPSHOT_H__ 13 #define __RD_SNAPSHOT_H__ 15 #include <boost/shared_array.hpp> 34 Snapshot(boost::shared_array<double> pos,
double energy = 0.0) :
70 boost::shared_array<double> d_pos;
const Trajectory * trajectory() const
Snapshot(boost::shared_array< double > pos, double energy=0.0)
Constructor.
void setEnergy(double energy)
Sets the energy for this Snapshot.
std::vector< Snapshot > SnapshotVect
#define RDKIT_TRAJECTORY_EXPORT