NEventData
SysRescale::runEvent()
{
++Sim->eventCount;
const double currentkT(Sim->dynamics->getkT() / Sim->units.unitEnergy());
dout << "Rescaling kT " << currentkT
<< " To " << _kT / Sim->units.unitEnergy() << std::endl;
NEventData SDat;
for (const shared_ptr<Species>& species : Sim->species)
for (const unsigned long& partID : *species->getRange())
SDat.L1partChanges.push_back(ParticleEventData(Sim->particles[partID], *species, RESCALE));
Sim->dynamics->updateAllParticles();
Sim->dynamics->rescaleSystemKineticEnergy(_kT / currentkT);
//We must set the centre of mass velocity back to zero (assuming
//this is the target velocity), otherwise it will drift with the
//rescaling process
Sim->setCOMVelocity();
RealTime += (Sim->systemTime - LastTime) / std::exp(0.5 * scaleFactor);
LastTime = Sim->systemTime;
scaleFactor += std::log(currentkT);
dt = _timestep;
return SDat;
}
NEventData
DynGravity::enforceParabola(Particle& part) const
{
updateParticle(part);
const Species& species = *Sim->species(part);
NEventData retval(ParticleEventData(part, species, VIRTUAL));
Vector pos(part.getPosition()), vel(part.getVelocity());
Sim->BCs->applyBC(pos, vel);
//Find the dimension that is closest to
size_t dim = NDIM;
double time = std::numeric_limits<float>::infinity();
for (size_t iDim(0); iDim < NDIM; ++iDim)
if (g[iDim] != 0)
{
double tmpTime = std::abs(- vel[iDim] / g[iDim]);
if ((std::abs(tmpTime) < time))
{
time = tmpTime;
dim = iDim;
}
}
#ifdef DYNAMO_DEBUG
if (dim >= NDIM) M_throw() << "Could not find a dimension to enforce the parabola in!";
#endif
part.getVelocity()[dim] = 0;
return retval;
}
void
GVolumetricPotential::runEvent(Particle& part, const double dt) {
//Despite the system not being streamed this must be done. This is
//because the scheduler and all interactions, locals and systems
//expect the particle to be up to date.
Sim->dynamics->updateParticle(part);
const size_t oldCellIndex = _cellData.getCellID(part.getID());
const int cellDirectionInt(Sim->dynamics->getSquareCellCollision3(part, calcPosition(oldCellIndex, part), _cellDimension));
const size_t cellDirection = abs(cellDirectionInt) - 1;
GlobalEvent iEvent(getEvent(part));
#ifdef DYNAMO_DEBUG
if (std::isnan(iEvent.getdt()))
M_throw() << "A NAN Interaction collision time has been found when recalculating this global"
<< iEvent.stringData(Sim);
#endif
Sim->systemTime += iEvent.getdt();
Sim->ptrScheduler->stream(iEvent.getdt());
Sim->stream(iEvent.getdt());
//Calculate which cell the particle might end up in
const auto oldCellCoord = _ordering.toCoord(oldCellIndex);
auto newCellCoord = oldCellCoord;
newCellCoord[cellDirection] += _ordering.getDimensions()[cellDirection] + ((cellDirectionInt > 0) ? 1 : -1);
newCellCoord[cellDirection] %= _ordering.getDimensions()[cellDirection];
const size_t newCellIndex = _ordering.toIndex(newCellCoord);
Vector vNorm{0,0,0};
vNorm[cellDirection] = (cellDirectionInt > 0) ? -1 : 1;
NEventData EDat;
//Run the collision and catch the data
Sim->dynamics->updateParticle(part);
Vector pos(part.getPosition()), vel(part.getVelocity());
Sim->BCs->applyBC(pos, vel);
double potEnergyChange = 0.5 * (double(_volumeData[newCellIndex]) - double(_volumeData[oldCellIndex]));
double arg = vel[cellDirection] * vel[cellDirection] - 2 * potEnergyChange / Sim->species(part)->getMass(part);
if (arg > 0)
{
EDat = ParticleEventData(part, *Sim->species(part), WALL);
part.getVelocity()[cellDirection] *= std::sqrt(arg) / std::abs(part.getVelocity()[cellDirection]);
_cellData.moveTo(oldCellIndex, newCellIndex, part.getID());
}
else
EDat = Sim->dynamics->runPlaneEvent(part, vNorm, 1.0, 0.0);
//Now we're past the event update the scheduler and plugins
Sim->_sigParticleUpdate(EDat);
Sim->ptrScheduler->fullUpdate(part);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, EDat);
}
void
SysRescale::runEvent() const
{
double locdt = dt;
Sim->systemTime += locdt;
Sim->ptrScheduler->stream(locdt);
//dynamics must be updated first
Sim->stream(locdt);
++Sim->eventCount;
double currentkT(Sim->dynamics->getkT()
/ Sim->units.unitEnergy());
dout << "Rescaling kT " << currentkT
<< " To " << _kT / Sim->units.unitEnergy() << std::endl;
NEventData SDat;
for (const shared_ptr<Species>& species : Sim->species)
for (const unsigned long& partID : *species->getRange())
SDat.L1partChanges.push_back(ParticleEventData(Sim->particles[partID], *species, RESCALE));
Sim->dynamics->updateAllParticles();
Sim->dynamics->rescaleSystemKineticEnergy(_kT / currentkT);
RealTime += (Sim->systemTime - LastTime) / std::exp(0.5 * scaleFactor);
LastTime = Sim->systemTime;
scaleFactor += std::log(currentkT);
(*Sim->_sigParticleUpdate)(SDat);
//Only 1ParticleEvents occur
for (const ParticleEventData& PDat : SDat.L1partChanges)
Sim->ptrScheduler->fullUpdate(Sim->particles[PDat.getParticleID()]);
for (shared_ptr<OutputPlugin>& Ptr : Sim->outputPlugins)
Ptr->eventUpdate(*this, SDat, locdt);
for (shared_ptr<OutputPlugin>& Ptr : Sim->outputPlugins)
Ptr->temperatureRescale(1.0/currentkT);
dt = _timestep;
Sim->ptrScheduler->rebuildList();
}
void
GParabolaSentinel::runEvent(const Particle& part, const double) const
{
Sim->dynamics.getLiouvillean().updateParticle(part);
GlobalEvent iEvent(getEvent(part));
if (iEvent.getdt() == HUGE_VAL)
{
//We've numerically drifted slightly passed the parabola, so
//just reschedule the particles events, no need to enforce anything
Sim->ptrScheduler->fullUpdate(part);
return;
}
#ifdef DYNAMO_DEBUG
if (boost::math::isnan(iEvent.getdt()))
M_throw() << "A NAN Interaction collision time has been found when recalculating this global"
<< iEvent.stringData(Sim);
#endif
Sim->dSysTime += iEvent.getdt();
Sim->ptrScheduler->stream(iEvent.getdt());
Sim->dynamics.stream(iEvent.getdt());
Sim->dynamics.getLiouvillean().enforceParabola(part);
#ifdef DYNAMO_DEBUG
iEvent.addTime(Sim->freestreamAcc);
Sim->freestreamAcc = 0;
NEventData EDat(ParticleEventData(part, Sim->dynamics.getSpecies(part), VIRTUAL));
Sim->signalParticleUpdate(EDat);
BOOST_FOREACH(std::tr1::shared_ptr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, EDat);
#else
Sim->freestreamAcc += iEvent.getdt();
#endif
Sim->ptrScheduler->fullUpdate(part);
}
void
GPBCSentinel::runEvent(Particle& part, const double dt) const
{
GlobalEvent iEvent(part, dt, VIRTUAL, *this);
Sim->systemTime += iEvent.getdt();
Sim->ptrScheduler->stream(iEvent.getdt());
Sim->stream(iEvent.getdt());
NEventData EDat(ParticleEventData(part, *Sim->species[part], VIRTUAL));
Sim->signalParticleUpdate(EDat);
BOOST_FOREACH(shared_ptr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, EDat);
Sim->ptrScheduler->fullUpdate(part);
}
void
GFrancesco::runEvent(Particle& part, const double)
{
const double dt = _eventTimes[part] - Sim->systemTime;
_eventTimes[part] = HUGE_VAL;
Event iEvent(part, dt, GLOBAL, GAUSSIAN, ID);
Sim->systemTime += dt;
Sim->ptrScheduler->stream(dt);
Sim->stream(dt);
Sim->dynamics->updateParticle(part);
NEventData EDat(ParticleEventData(part, *Sim->species(part), GAUSSIAN));
//Kill the rotational motion
Sim->dynamics->getRotData(part).angularVelocity = Vector{0,0,0};
//Reassign the linear motion
part.getVelocity() = _vel * (Sim->dynamics->getRotData(part).orientation * magnet::math::Quaternion::initialDirector());
Sim->_sigParticleUpdate(EDat);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, EDat);
Sim->ptrScheduler->fullUpdate(part);
}
