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);
103 const ::std::vector<
Vector3>& getAtomPositions() const;
106 void setAtomVelocities(const ::std::vector<
Vector3>& atom_velocities);
109 const ::std::vector<
Vector3>& getAtomVelocities() const;
112 void setAtomForces(const ::std::vector<
Vector3>& atom_forces);
115 const ::std::vector<
Vector3>& getAtomForces() const;
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);
219 ::std::istream& operator >> (::std::istream& is,
SnapShot& ss);
223 #endif // BALL_MOLMEC_COMMON_SNAPSHOT_H