Esempi in C++ (Cpp) per MolecularDynamics::get_kinetic_temperature

Esempio n. 1

File: BerendsenThermostatOptimizerState.cpp Progetto: drussel/imp

void BerendsenThermostatOptimizerState::rescale_velocities() const
{
  MolecularDynamics *md = dynamic_cast<MolecularDynamics *>(get_optimizer());
  IMP_INTERNAL_CHECK(md, "Can only use velocity scaling with "
             "the molecular dynamics optimizer.");

  double kinetic_temp = md->get_kinetic_temperature(md->get_kinetic_energy());
  double rescale = std::sqrt(1.0 + (md->get_last_time_step() / tau_)
                             * (temperature_ / kinetic_temp - 1.0));

  for (unsigned int i=0; i< pis_.size(); ++i) {
    Particle *p = pis_[i];
    for (int i = 0; i < 3; ++i) {
      double velocity = p->get_value(vs_[i]);
      velocity *= rescale;
      p->set_value(vs_[i], velocity);
   }
 }
}