12#ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
13#define BALL_MOLMEC_COMMON_SNAPSHOT_H
15#ifndef BALL_MATHS_VECTOR3_H
64 bool operator == (const
SnapShot& snapshot) const;
82 void setNumberOfAtoms(
Size number_of_atoms);
85 Size getNumberOfAtoms() const;
100 void setAtomPositions(const ::
std::vector<
Vector3>& atom_postions);
106 void setAtomVelocities(const ::
std::vector<
Vector3>& atom_velocities);
112 void setAtomForces(const ::
std::vector<
Vector3>& atom_forces);
135 void applySnapShot(
System& system) const;
142 void getAtomPositions(const
System& system);
148 void setAtomPositions(
System& system) const;
155 void getAtomVelocities(const
System& system);
161 void setAtomVelocitites(
System& system) const;
168 void getAtomForces(const
System& system);
174 void setAtomForces(
System& system) const;
195 double potential_energy_;
200 double kinetic_energy_;
216 ::
std::ostream& operator << (::
std::ostream& os, const
SnapShot& ss);
#define BALL_CREATE(name)