void
ILines::runEvent(Particle& p1, Particle& p2, const IntEvent& iEvent)
{
PairEventData retval;
switch (iEvent.getType())
{
case CORE:
{
++Sim->eventCount;
//We have a line interaction! Run it
double e = (_e->getProperty(p1.getID())
+ _e->getProperty(p2.getID())) * 0.5;
double l = (_length->getProperty(p1.getID())
+ _length->getProperty(p2.getID())) * 0.5;
retval = Sim->dynamics->runLineLineCollision(iEvent, e, l);
break;
}
case NBHOOD_IN:
{
ICapture::add(p1, p2);
retval = PairEventData(p1, p2, *Sim->species[p1], *Sim->species[p2], VIRTUAL);
iEvent.setType(VIRTUAL);
break;
}
case NBHOOD_OUT:
{
ICapture::remove(p1, p2);
retval = PairEventData(p1, p2, *Sim->species[p1], *Sim->species[p2], VIRTUAL);
iEvent.setType(VIRTUAL);
break;
}
case VIRTUAL:
{
retval = PairEventData(p1, p2, *Sim->species[p1], *Sim->species[p2], VIRTUAL);
iEvent.setType(VIRTUAL);
break;
}
default:
M_throw() << "Unknown collision type";
}
Sim->_sigParticleUpdate(retval);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retval);
}
PairEventData
ILines::runEvent(Particle& p1, Particle& p2, const IntEvent& iEvent)
{
PairEventData retval;
switch (iEvent.getType())
{
case CORE:
{
++Sim->eventCount;
//We have a line interaction! Run it
const double e = _e->getProperty(p1, p2);
const double l = _length->getProperty(p1, p2);
retval = Sim->dynamics->runLineLineCollision(iEvent, e, l);
break;
}
case NBHOOD_IN:
{
ICapture::add(p1, p2);
retval = PairEventData(p1, p2, *Sim->species(p1), *Sim->species(p2), VIRTUAL);
iEvent.setType(VIRTUAL);
break;
}
case NBHOOD_OUT:
{
ICapture::remove(p1, p2);
retval = PairEventData(p1, p2, *Sim->species(p1), *Sim->species(p2), VIRTUAL);
iEvent.setType(VIRTUAL);
break;
}
case VIRTUAL:
{
retval = PairEventData(p1, p2, *Sim->species(p1), *Sim->species(p2), VIRTUAL);
iEvent.setType(VIRTUAL);
break;
}
default:
M_throw() << "Unknown collision type";
}
return retval;
}
PairEventData
DynNewtonianMCCMap::SphereWellEvent(const IntEvent& event, const double& deltaKE, const double &, size_t newstate) const
{
Particle& particle1 = Sim->particles[event.getParticle1ID()];
Particle& particle2 = Sim->particles[event.getParticle2ID()];
updateParticlePair(particle1, particle2);
PairEventData retVal(particle1, particle2, *Sim->species(particle1), *Sim->species(particle2), event.getType());
Sim->BCs->applyBC(retVal.rij,retVal.vijold);
retVal.rvdot = (retVal.rij | retVal.vijold);
double p1Mass = Sim->species[retVal.particle1_.getSpeciesID()]->getMass(particle1);
double p2Mass = Sim->species[retVal.particle2_.getSpeciesID()]->getMass(particle2);
double mu = p1Mass * p2Mass / (p1Mass + p2Mass);
double R2 = retVal.rij.nrm2();
//Calculate the deformed energy change of the system (the one used in the dynamics)
double MCDeltaKE = deltaKE;
//If there are entries for the current and possible future energy, then take them into account
detail::CaptureMap contact_map = *_interaction;
//Add the current bias potential
MCDeltaKE += W(contact_map) * Sim->ensemble->getEnsembleVals()[2];
//subtract the possible bias potential in the new state
contact_map[detail::CaptureMap::key_type(particle1, particle2)] = newstate;
MCDeltaKE -= W(contact_map) * Sim->ensemble->getEnsembleVals()[2];
//Test if the deformed energy change allows a capture event to occur
double sqrtArg = retVal.rvdot * retVal.rvdot + 2.0 * R2 * MCDeltaKE / mu;
if ((MCDeltaKE < 0) && (sqrtArg < 0))
{
event.setType(BOUNCE);
retVal.setType(BOUNCE);
retVal.impulse = retVal.rij * 2.0 * mu * retVal.rvdot / R2;
}
else
{
retVal.particle1_.setDeltaU(-0.5 * deltaKE);
retVal.particle2_.setDeltaU(-0.5 * deltaKE);
if (retVal.rvdot < 0)
retVal.impulse = retVal.rij
* (2.0 * MCDeltaKE / (std::sqrt(sqrtArg) - retVal.rvdot));
else
retVal.impulse = retVal.rij
* (-2.0 * MCDeltaKE / (retVal.rvdot + std::sqrt(sqrtArg)));
}
#ifdef DYNAMO_DEBUG
if (std::isnan(retVal.impulse[0]))
M_throw() << "A nan dp has ocurred";
#endif
//This function must edit particles so it overrides the const!
particle1.getVelocity() -= retVal.impulse / p1Mass;
particle2.getVelocity() += retVal.impulse / p2Mass;
return retVal;
}
PairEventData
DynNewtonianMC::SphereWellEvent(const IntEvent& event, const double& deltaKE, const double &, size_t) const
{
Particle& particle1 = Sim->particles[event.getParticle1ID()];
Particle& particle2 = Sim->particles[event.getParticle2ID()];
updateParticlePair(particle1, particle2);
PairEventData retVal(particle1, particle2,
*Sim->species[particle1],
*Sim->species[particle2],
event.getType());
Sim->BCs->applyBC(retVal.rij,retVal.vijold);
retVal.rvdot = (retVal.rij | retVal.vijold);
double p1Mass = Sim->species[retVal.particle1_.getSpeciesID()]->getMass(particle1.getID());
double p2Mass = Sim->species[retVal.particle2_.getSpeciesID()]->getMass(particle2.getID());
double mu = p1Mass * p2Mass / (p1Mass + p2Mass);
double R2 = retVal.rij.nrm2();
double CurrentE = Sim->getOutputPlugin<OPMisc>()->getConfigurationalU();
//Calculate the deformed energy change of the system (the one used in the dynamics)
double MCDeltaKE = deltaKE;
//If there are entries for the current and possible future energy, then take them into account
MCDeltaKE += W(CurrentE) * Sim->ensemble->getEnsembleVals()[2];
MCDeltaKE -= W(CurrentE - deltaKE) * Sim->ensemble->getEnsembleVals()[2];
//Test if the deformed energy change allows a capture event to occur
double sqrtArg = retVal.rvdot * retVal.rvdot + 2.0 * R2 * MCDeltaKE / mu;
if ((MCDeltaKE < 0) && (sqrtArg < 0))
{
event.setType(BOUNCE);
retVal.setType(BOUNCE);
retVal.impulse = retVal.rij * 2.0 * mu * retVal.rvdot / R2;
}
else
{
retVal.particle1_.setDeltaU(-0.5 * deltaKE);
retVal.particle2_.setDeltaU(-0.5 * deltaKE);
if (retVal.rvdot < 0)
retVal.impulse = retVal.rij
* (2.0 * MCDeltaKE / (std::sqrt(sqrtArg) - retVal.rvdot));
else
retVal.impulse = retVal.rij
* (-2.0 * MCDeltaKE / (retVal.rvdot + std::sqrt(sqrtArg)));
}
#ifdef DYNAMO_DEBUG
if (boost::math::isnan(retVal.impulse[0]))
M_throw() << "A nan dp has ocurred";
#endif
//This function must edit particles so it overrides the const!
particle1.getVelocity() -= retVal.impulse / p1Mass;
particle2.getVelocity() += retVal.impulse / p2Mass;
return retVal;
}
PairEventData
DynCompression::SphereWellEvent(const IntEvent& event, const double& deltaKE, const double& d2, size_t) const
{
Particle& particle1 = Sim->particles[event.getParticle1ID()];
Particle& particle2 = Sim->particles[event.getParticle2ID()];
updateParticlePair(particle1, particle2);
PairEventData retVal(particle1, particle2, *Sim->species[particle1], *Sim->species[particle2], event.getType());
Sim->BCs->applyBC(retVal.rij, retVal.vijold);
double p1Mass = Sim->species[retVal.particle1_.getSpeciesID()]->getMass(particle1.getID());
double p2Mass = Sim->species[retVal.particle2_.getSpeciesID()]->getMass(particle2.getID());
double mu = 1.0 / ((1.0 / p1Mass) + (1.0 / p2Mass));
bool infinite_masses = (p1Mass == HUGE_VAL) && (p2Mass == HUGE_VAL);
if (infinite_masses)
{
p1Mass = p2Mass = 1;
mu = 0.5;
}
Vector urij = retVal.rij / retVal.rij.nrm();
retVal.rvdot = (urij | retVal.vijold);
double sqrtArg = std::pow(retVal.rvdot - growthRate * sqrt(d2), 2) + (2.0 * deltaKE / mu);
if ((deltaKE < 0) && (sqrtArg < 0))
{
event.setType(BOUNCE);
retVal.setType(BOUNCE);
retVal.impulse = urij * (2.0 * mu * (retVal.rvdot - growthRate * sqrt(d2)));
}
else if (deltaKE==0)
retVal.impulse = Vector(0,0,0);
else
{
retVal.particle1_.setDeltaU(-0.5 * deltaKE);
retVal.particle2_.setDeltaU(-0.5 * deltaKE);
if (retVal.rvdot < 0)
retVal.impulse = urij
* (2.0 * deltaKE / (growthRate * sqrt(d2) + std::sqrt(sqrtArg) - retVal.rvdot ));
else
retVal.impulse = urij
* (2.0 * deltaKE / (growthRate * sqrt(d2) - std::sqrt(sqrtArg) - retVal.rvdot ));
;
}
retVal.rvdot *= retVal.rij.nrm();
#ifdef DYNAMO_DEBUG
if (std::isnan(retVal.impulse[0]))
M_throw() << "A nan dp has ocurred"
<< "\ndeltaKE = " << deltaKE
<< "\ngrowthRate = " << growthRate
<< "\nd2 = " << d2
<< "\nsqrtArg = " << sqrtArg
<< "\nrvdot = " << retVal.rvdot
<< "\nArg " << (growthRate * sqrt(d2) - std::sqrt(sqrtArg) - retVal.rvdot)
;
#endif
particle1.getVelocity() -= retVal.impulse / p1Mass;
particle2.getVelocity() += retVal.impulse / p2Mass;
retVal.impulse *= !infinite_masses;
return retVal;
}