Пример #1
0
void System::removeTotalMomentum()
{
    StatisticsSampler sampler;
    vector<double> momentum = sampler.calculateTotalMomentum(shared_from_this());

    if(numberOfAtoms() > 0) {
        momentum[0] /= numberOfAtoms();
        momentum[1] /= numberOfAtoms();
        momentum[2] /= numberOfAtoms();
    }

    atomManager().atoms().iterate([&](Atom &atom) {
        atom.velocity[0] -= momentum[0]*atom.type()->massInverse();
        atom.velocity[1] -= momentum[1]*atom.type()->massInverse();
        atom.velocity[2] -= momentum[2]*atom.type()->massInverse();
    });
}
Пример #2
0
std::ostream& operator<<(std::ostream &stream, System &system) {
    StatisticsSampler sampler;

    stream << "System information:" << endl;
    stream << "Length [Å]: " << UnitConverter::lengthToAngstroms(system.systemLength()) << endl;
    stream << "Number of atoms: " << system.numberOfAtoms() << endl;
    stream << "Number of ghost atoms: " << system.numberOfGhostAtoms() << endl;
    stream << "Potentials (" << system.potentials().size() << "): " << endl;
    for(Potential *potential : system.potentials()) {
        stream << "   " << potential->name() << endl;
    }
    std::shared_ptr<System> system_ptr(&system);

    vector<double> momentum = sampler.calculateTotalMomentum(system_ptr);
    stream << "Total momentum: (" << momentum.at(0) << "," << momentum.at(1) << "," << momentum.at(2) << ")";
    return stream;
}