C++ (Cpp) get_simulation_particles Exemples

Exemple #1

Fichier : MolecularDynamics.cpp Projet : j-ma-bu-l-l-ock/imp

Float MolecularDynamics::get_kinetic_energy() const {
  // Conversion factor to get energy in kcal/mol from velocities in A/fs and
  // mass in g/mol
  static const Float conversion = 1.0 / 4.1868e-4;

  Float ekinetic = 0.;
  ParticlesTemp ps = get_simulation_particles();
  for (ParticlesTemp::iterator iter = ps.begin(); iter != ps.end();
       ++iter) {
    Particle *p = *iter;
    algebra::Vector3D v = LinearVelocity(p).get_velocity();
    Float mass = Mass(p).get_mass();

    ekinetic += mass * (v[0] * v[0] + v[1] * v[1] + v[2] * v[2]);
  }
  return 0.5 * ekinetic * conversion;
}

Exemple #2

Fichier : MolecularDynamics.cpp Projet : drussel/imp

Float MolecularDynamics::get_kinetic_energy() const
{
  // Conversion factor to get energy in kcal/mol from velocities in A/fs and
  // mass in g/mol
  static const Float conversion = 1.0 / 4.1868e-4;

  Float ekinetic = 0.;
  ParticlesTemp ps=get_simulation_particles();
  for (ParticlesTemp::iterator iter = ps.begin();
       iter != ps.end(); ++iter) {
    Particle *p = *iter;
    Float vx = p->get_value(vs_[0]);
    Float vy = p->get_value(vs_[1]);
    Float vz = p->get_value(vs_[2]);
    Float mass = Mass(p).get_mass();

    ekinetic += mass * (vx * vx + vy * vy + vz * vz);
  }
  return 0.5 * ekinetic * conversion;
}