void
OPMSDOrientationalCorrelator::initialise()
{
dout << "The length of the MSD orientational correlator is " << length << std::endl;
historicalData.resize(Sim->N, boost::circular_buffer<RUpair>(length));
stepped_data_parallel.resize(length, double(0.0));
stepped_data_perpendicular.resize(length, double(0.0));
stepped_data_rotational_legendre1.resize(length, double(0.0));
stepped_data_rotational_legendre2.resize(length, double(0.0));
// The Legendre polynomials are equal to 1 at t = 0
stepped_data_rotational_legendre1[0] = 1.0;
stepped_data_rotational_legendre2[0] = 1.0;
currCorrLength = 1.0;
const std::vector<Liouvillean::rotData>& initial_rdat(Sim->dynamics.getLiouvillean().getCompleteRotData());
BOOST_FOREACH(const Particle& part, Sim->particleList)
{
historicalData[part.getID()].push_front(RUpair(part.getPosition(), initial_rdat[part.getID()].orientation));
}
}
void
OPMSDOrientational::initialise()
{
initialConfiguration.clear();
initialConfiguration.resize(Sim->N);
const std::vector<Dynamics::rotData>& rdat(Sim->dynamics->getCompleteRotData());
for (size_t ID = 0; ID < Sim->N; ++ID)
{
initialConfiguration[ID] = RUpair(Sim->particles[ID].getPosition(), rdat[ID].orientation * Quaternion::initialDirector());
}
}
void
OPMSDOrientationalCorrelator::ticker()
{
const std::vector<Dynamics::rotData>& current_rdat(Sim->dynamics->getCompleteRotData());
BOOST_FOREACH(const Particle& part, Sim->particles)
{
historicalData[part.getID()].push_front(RUpair(part.getPosition(), current_rdat[part.getID()].orientation));
}
if (notReady)
{
if (++currCorrLength != length)
{
return;
}
notReady = false;
}
accPass();
}
