void HybridMonteCarlo::do_step()
{
//gibbs sampler on x and v
//persistence=p samples p times x and once v
//However because it's constant E, a rejected move
//will result in recalculating the same move up to p times
//until it is either accepted or the velocities are redrawn
//since p has to be independent of the outcome (markov property)
//we avoid recalculating the trajectory on rejection by just trying
//it over and over without doing the md again.
persistence_counter_ += 1;
if (persistence_counter_ == persistence_)
{
persistence_counter_ = 0;
//boltzmann constant in kcal/mol
static const double kB = 8.31441 / 4186.6;
md_->assign_velocities(get_kt() / kB);
}
double last = do_evaluate(get_model()->get_particles());
ParticlesTemp moved = do_move(get_move_probability());
double energy = do_evaluate(moved);
bool accepted = do_accept_or_reject_move(energy, last);
while ((!accepted) && (persistence_counter_ < persistence_-1))
{
persistence_counter_ += 1;
accepted = do_accept_or_reject_move(energy, last);
}
/*std::cout << "hmc"
<< " old " << last
<< " new " << energy
<< " delta " << energy-last
<< " accepted " << accepted
<<std::endl;*/
}
void MonteCarlo::do_step() {
MonteCarloMoverResult moved = do_move();
MoverCleanup cleanup(this);
double energy = do_evaluate(moved.get_moved_particles());
do_accept_or_reject_move(energy, moved.get_proposal_ratio());
cleanup.reset();
}
void HybridMonteCarlo::do_step()
{
//gibbs sampler on x and v
//persistence=p samples p times x and once v
//However because it's constant E, a rejected move
//will result in recalculating the same move up to p times
//until it is either accepted or the velocities are redrawn
//since p has to be independent of the outcome (markov property)
//we avoid recalculating the trajectory on rejection by just trying
//it over and over without doing the md again.
persistence_counter_ += 1;
if (persistence_counter_ == persistence_)
{
persistence_counter_ = 0;
//boltzmann constant in kcal/mol
static const double kB = 8.31441 / 4186.6;
md_->assign_velocities(get_kt() / kB);
}
ParticleIndexes all_optimized_particles;
{
ModelObjectsTemp op = get_model()->get_optimized_particles();
for (unsigned int i = 0; i< op.size(); ++i) {
all_optimized_particles.push_back(dynamic_cast<Particle*>(op[i].get())
->get_index());
}
}
double last = do_evaluate(all_optimized_particles);
core::MonteCarloMoverResult moved = do_move();
double energy = do_evaluate(all_optimized_particles);
bool accepted = do_accept_or_reject_move(energy, last,
moved.get_proposal_ratio());
while ((!accepted) && (persistence_counter_ < persistence_-1))
{
persistence_counter_ += 1;
accepted = do_accept_or_reject_move(energy, last,
moved.get_proposal_ratio());
}
/*std::cout << "hmc"
<< " old " << last
<< " new " << energy
<< " delta " << energy-last
<< " accepted " << accepted
<<std::endl;*/
}
