PairEventData
DynCompression::SmoothSpheresColl(const IntEvent& event, const double& e, const double& d2, const EEventType& eType) 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], eType);
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 r2 = retVal.rij.nrm2();
retVal.rvdot = (retVal.rij | retVal.vijold);
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;
}
retVal.impulse = retVal.rij * ((1.0 + e) * mu * (retVal.rvdot - growthRate * sqrt(d2 * r2)) / retVal.rij.nrm2());
particle1.getVelocity() -= retVal.impulse / p1Mass;
particle2.getVelocity() += retVal.impulse / p2Mass;
//If both particles have infinite mass we pretend no momentum was transferred
retVal.impulse *= !infinite_masses;
return retVal;
}
void
OPMisc::eventUpdate(const IntEvent& eevent, const PairEventData& PDat)
{
stream(eevent.getdt());
eventUpdate(PDat);
newEvent(eevent.getParticle1ID(), eevent.getType(), getClassKey(eevent));
newEvent(eevent.getParticle2ID(), eevent.getType(), getClassKey(eevent));
}
void
OPCollMatrix::eventUpdate(const IntEvent& iEvent, const PairEventData&)
{
newEvent(iEvent.getParticle1ID(), iEvent.getType(),
getClassKey(iEvent));
newEvent(iEvent.getParticle2ID(), iEvent.getType(),
getClassKey(iEvent));
}
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);
}
void
OPCollTicker::eventUpdate(const IntEvent &event,
const PairEventData &)
{
stream(event.getdt());
ticker();
}
void
OPViscosityE::eventUpdate(const IntEvent& iEvent, const PairEventData& PDat)
{
stream(iEvent.getdt());
impulseDelG(PDat);
updateConstDelG(PDat);
}
void
OPRijVij::eventUpdate(const IntEvent& iEvent, const PairEventData& pDat)
{
process2PED(rvdotacc[mapKey(iEvent.getType(),
getClassKey(iEvent))], pDat);
}
PairEventData
DynNewtonian::parallelCubeColl(const IntEvent& event, const double& e, const double&, const EEventType& eType) 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],
eType);
Sim->BCs->applyBC(retVal.rij, retVal.vijold);
size_t dim(0);
for (size_t iDim(1); iDim < NDIM; ++iDim)
if (fabs(retVal.rij[dim]) < fabs(retVal.rij[iDim])) dim = iDim;
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);
Vector collvec(0,0,0);
if (retVal.rij[dim] < 0)
collvec[dim] = -1;
else
collvec[dim] = 1;
retVal.rvdot = (retVal.rij | retVal.vijold);
retVal.dP = collvec * (1.0 + e) * mu * (collvec | retVal.vijold);
//This function must edit particles so it overrides the const!
particle1.getVelocity() -= retVal.dP / p1Mass;
particle2.getVelocity() += retVal.dP / p2Mass;
retVal.particle1_.setDeltaKE(0.5 * p1Mass * (particle1.getVelocity().nrm2()
- retVal.particle1_.getOldVel().nrm2()));
retVal.particle2_.setDeltaKE(0.5 * p2Mass * (particle2.getVelocity().nrm2()
- retVal.particle2_.getOldVel().nrm2()));
return retVal;
}
void
ISWSequence::runEvent(Particle& p1, Particle& p2, const IntEvent& iEvent)
{
++Sim->eventCount;
const double e = (_e->getProperty(p1.getID())
+ _e->getProperty(p2.getID())) * 0.5;
const double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
const double d2 = d * d;
const double l = (_lambda->getProperty(p1.getID())
+ _lambda->getProperty(p2.getID())) * 0.5;
const double ld2 = d * l * d * l;
const double pairenergy = alphabet[sequence[p1.getID() % sequence.size()]][sequence[p2.getID() % sequence.size()]] * _unitEnergy->getMaxValue();
switch (iEvent.getType())
{
case CORE:
{
PairEventData retVal(Sim->dynamics->SmoothSpheresColl(iEvent, e, d2, CORE));
Sim->_sigParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case STEP_IN:
{
PairEventData retVal(Sim->dynamics->SphereWellEvent(iEvent, pairenergy, ld2, 1));
if (retVal.getType() != BOUNCE) ICapture::add(p1, p2);
Sim->_sigParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case STEP_OUT:
{
PairEventData retVal(Sim->dynamics->SphereWellEvent(iEvent, -pairenergy, ld2, 0));
if (retVal.getType() != BOUNCE) ICapture::remove(p1, p2);
Sim->_sigParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
default:
M_throw() << "Unknown collision type";
}
}
void
OPThermalDiffusionE::eventUpdate(const IntEvent& iEvent,
const PairEventData& PDat)
{
stream(iEvent.getdt());
delG += impulseDelG(PDat);
updateConstDelG(PDat);
}
void
OPThermalConductivitySpeciesSpeciesE::eventUpdate(const IntEvent& iEvent,
const PairEventData& PDat)
{
stream(iEvent.getdt());
//impulseDelG(PDat);
updateConstDelG(PDat);
}
PairEventData
DynGravity::SmoothSpheresColl(const IntEvent& event, const double& ne,
const double& d2, const EEventType& eType) const
{
Particle& particle1 = Sim->particles[event.getParticle1ID()];
Particle& particle2 = Sim->particles[event.getParticle2ID()];
updateParticlePair(particle1, particle2);
Vector rij = particle1.getPosition() - particle2.getPosition(),
vij = particle1.getVelocity() - particle2.getVelocity();
Sim->BCs->applyBC(rij, vij);
//Check if two particles are collapsing
//First, the elastic V calculation
double vnrm = std::fabs((rij | vij) / rij.nrm());
double e = ne;
if (vnrm < elasticV) e = 1.0;
//Check if a particle is collapsing on a static particle
if (!particle1.testState(Particle::DYNAMIC)
|| !particle2.testState(Particle::DYNAMIC))
{
double gnrm = g.nrm();
if (gnrm > 0)
if (std::fabs((vij | g) / gnrm) < elasticV) e = 1.0;
}
//Now the tc model;
if (_tc > 0)
{
if ((Sim->systemTime - _tcList[particle1.getID()] < _tc)
|| (Sim->systemTime - _tcList[particle2.getID()] < _tc))
e = 1.0;
_tcList[particle1.getID()] = Sim->systemTime;
_tcList[particle2.getID()] = Sim->systemTime;
}
return DynNewtonian::SmoothSpheresColl(event, e, d2, eType);
}
void
ISoftCore::runEvent(const Particle& p1, const Particle& p2, const IntEvent& iEvent) const
{
++Sim->eventCount;
double d2 = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
d2 *= d2;
double wd = (_wellDepth->getProperty(p1.getID())
+ _wellDepth->getProperty(p2.getID())) * 0.5;
switch (iEvent.getType())
{
case WELL_IN:
{
PairEventData retVal(Sim->dynamics.getLiouvillean()
.SphereWellEvent(iEvent, wd, d2));
if (retVal.getType() != BOUNCE)
addToCaptureMap(p1, p2);
//Now we're past the event, update the scheduler and plugins
Sim->signalParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(magnet::ClonePtr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case WELL_OUT:
{
PairEventData retVal(Sim->dynamics.getLiouvillean()
.SphereWellEvent(iEvent, -wd, d2));
if (retVal.getType() != BOUNCE)
removeFromCaptureMap(p1, p2);
Sim->signalParticleUpdate(retVal);
//Now we're past the event, update the scheduler and plugins
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(magnet::ClonePtr<OutputPlugin>& Ptr,
Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
default:
M_throw() << "Unknown collision type";
}
}
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;
}
void
ISquareWell::runEvent(Particle& p1, Particle& p2, const IntEvent& iEvent)
{
++Sim->eventCount;
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double d2 = d * d;
double e = (_e->getProperty(p1.getID())
+ _e->getProperty(p2.getID())) * 0.5;
double l = (_lambda->getProperty(p1.getID())
+ _lambda->getProperty(p2.getID())) * 0.5;
double ld2 = d * l * d * l;
double wd = (_wellDepth->getProperty(p1.getID())
+ _wellDepth->getProperty(p2.getID())) * 0.5;
switch (iEvent.getType())
{
case CORE:
{
PairEventData retVal(Sim->dynamics->SmoothSpheresColl(iEvent, e, d2, CORE));
Sim->_sigParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case STEP_IN:
{
PairEventData retVal(Sim->dynamics->SphereWellEvent(iEvent, wd, ld2, 1));
if (retVal.getType() != BOUNCE) ICapture::add(p1, p2);
Sim->ptrScheduler->fullUpdate(p1, p2);
Sim->_sigParticleUpdate(retVal);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case STEP_OUT:
{
PairEventData retVal(Sim->dynamics->SphereWellEvent(iEvent, -wd, ld2, 0));
if (retVal.getType() != BOUNCE) ICapture::remove(p1, p2);
Sim->_sigParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
default:
M_throw() << "Unknown collision type";
}
}
void
OPVACF::eventUpdate(const IntEvent& iEvent, const PairEventData& PDat)
{
//Move the time forward
currentdt += iEvent.getdt();
//Now test if we've gone over the step time
while (currentdt >= dt)
{
currentdt -= dt;
newG(PDat);
}
}
void
OPCubeComp::eventUpdate(const IntEvent& iEvent, const PairEventData& pDat)
{
mapdata& ref = angles[mapKey(iEvent.getType(), getClassKey(iEvent))];
std::vector<double> vals(NDIM, 0);
for (size_t i(0); i < NDIM; ++i)
vals[i] = pDat.rij[i] * pDat.rij[i] / Sim->dynamics.units().unitArea();
std::sort(vals.begin(), vals.end());
for (size_t i(0); i < NDIM; ++i)
ref.angles[i].addVal(vals[i]);
}
void
IStepped::runEvent(Particle& p1, Particle& p2, const IntEvent& iEvent)
{
++Sim->eventCount;
const double length_scale = 0.5 * (_lengthScale->getProperty(p1.getID()) + _lengthScale->getProperty(p2.getID()));
const double energy_scale = 0.5 * (_energyScale->getProperty(p1.getID()) + _energyScale->getProperty(p2.getID()));
ICapture::const_iterator capstat = ICapture::find(ICapture::key_type(p1, p2));
const size_t old_step_ID = (capstat == ICapture::end()) ? 0 : capstat->second;
const std::pair<double, double> step_bounds = _potential->getStepBounds(old_step_ID);
size_t new_step_ID;
size_t edge_ID;
double diameter;
switch (iEvent.getType())
{
case STEP_OUT:
{
new_step_ID = _potential->outer_step_ID(old_step_ID);
edge_ID = _potential->outer_edge_ID(old_step_ID);
diameter = step_bounds.second * length_scale;
break;
}
case STEP_IN:
{
new_step_ID = _potential->inner_step_ID(old_step_ID);
edge_ID = _potential->inner_edge_ID(old_step_ID);
diameter = step_bounds.first * length_scale;
break;
}
default:
M_throw() << "Unknown event type";
}
PairEventData retVal = Sim->dynamics->SphereWellEvent(iEvent, _potential->getEnergyChange(new_step_ID, old_step_ID) * energy_scale, diameter * diameter, new_step_ID);
EdgeData& data = _edgedata[std::pair<size_t, EEventType>(edge_ID, retVal.getType())];
++data.counter;
data.rdotv_sum += retVal.rvdot;
//Check if the particles changed their step ID
if (retVal.getType() != BOUNCE) ICapture::operator[](ICapture::key_type(p1, p2)) = new_step_ID;
Sim->_sigParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
for (shared_ptr<OutputPlugin> & Ptr : Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
}
void
ISWSequence::runEvent(const Particle& p1,
const Particle& p2,
const IntEvent& iEvent) const
{
++Sim->eventCount;
double e = (_e->getProperty(p1.getID())
+ _e->getProperty(p2.getID())) * 0.5;
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double d2 = d * d;
double l = (_lambda->getProperty(p1.getID())
+ _lambda->getProperty(p2.getID())) * 0.5;
double ld2 = d * l * d * l;
switch (iEvent.getType())
{
case CORE:
{
PairEventData retVal(Sim->dynamics.getLiouvillean().SmoothSpheresColl(iEvent, e, d2, CORE));
Sim->signalParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(std::tr1::shared_ptr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case WELL_IN:
{
PairEventData retVal(Sim->dynamics.getLiouvillean()
.SphereWellEvent
(iEvent, alphabet
[sequence[p1.getID() % sequence.size()]]
[sequence[p2.getID() % sequence.size()]]
* _unitEnergy->getMaxValue(),
ld2));
if (retVal.getType() != BOUNCE)
addToCaptureMap(p1, p2);
Sim->signalParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(std::tr1::shared_ptr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case WELL_OUT:
{
PairEventData retVal(Sim->dynamics.getLiouvillean()
.SphereWellEvent
(iEvent, -alphabet
[sequence[p1.getID() % sequence.size()]]
[sequence[p2.getID() % sequence.size()]]
* _unitEnergy->getMaxValue(),
ld2));
if (retVal.getType() != BOUNCE)
removeFromCaptureMap(p1, p2);
Sim->signalParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(std::tr1::shared_ptr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
default:
M_throw() << "Unknown collision type";
}
}
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;
}
void
OPIntEnergyHist::eventUpdate(const IntEvent &event,
const PairEventData &)
{
intEnergyHist.addVal(_ptrOPMisc->getConfigurationalU(), event.getdt());
}
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;
}
bool
Interaction::isInteraction(const IntEvent &coll) const
{
return isInteraction(Sim->particles[coll.getParticle1ID()],
Sim->particles[coll.getParticle2ID()]);
}
classKey getClassKey(const IntEvent& i)
{
return classKey(i.getInteractionID(), INTERACTION);
}
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
DynNewtonian::SmoothSpheresColl(const IntEvent& event, const double& e, const double&, const EEventType& eType) 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],
eType);
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());
retVal.rvdot = (retVal.rij | retVal.vijold);
//Treat special cases if one particle has infinite mass
if ((p1Mass == 0) && (p2Mass != 0))
//if (!particle1.testState(Particle::DYNAMIC) && particle2.testState(Particle::DYNAMIC))
{
retVal.dP = p2Mass * retVal.rij * ((1.0 + e) * retVal.rvdot / retVal.rij.nrm2());
//This function must edit particles so it overrides the const!
particle2.getVelocity() += retVal.dP / p2Mass;
}
else if ((p1Mass != 0) && (p2Mass == 0))
//if (particle1.testState(Particle::DYNAMIC) && !particle2.testState(Particle::DYNAMIC))
{
retVal.dP = p1Mass * retVal.rij * ((1.0 + e) * retVal.rvdot / retVal.rij.nrm2());
//This function must edit particles so it overrides the const!
particle1.getVelocity() -= retVal.dP / p1Mass;
}
else
{
bool isInfInf = (p1Mass == 0) && (p2Mass == 0);
//If both particles have infinite mass we just collide them as identical masses
if (isInfInf) p1Mass = p2Mass = 1;
double mu = p1Mass * p2Mass / (p1Mass + p2Mass);
retVal.dP = retVal.rij * ((1.0 + e) * mu * retVal.rvdot / retVal.rij.nrm2());
//This function must edit particles so it overrides the const!
particle1.getVelocity() -= retVal.dP / p1Mass;
particle2.getVelocity() += retVal.dP / p2Mass;
//If both particles have infinite mass we pretend no momentum was transferred
retVal.dP *= !isInfInf;
}
retVal.particle1_.setDeltaKE(0.5 * p1Mass * (particle1.getVelocity().nrm2()
- retVal.particle1_.getOldVel().nrm2()));
retVal.particle2_.setDeltaKE(0.5 * p2Mass * (particle2.getVelocity().nrm2()
- retVal.particle2_.getOldVel().nrm2()));
lastCollParticle1 = particle1.getID();
lastCollParticle2 = particle2.getID();
lastAbsoluteClock = Sim->systemTime;
return retVal;
}
void
IDumbbells::runEvent(const Particle& p1,
const Particle& p2,
const IntEvent& iEvent) const
{
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double l = (_length->getProperty(p1.getID())
+ _length->getProperty(p2.getID())) * 0.5;
double e = (_e->getProperty(p1.getID())
+ _e->getProperty(p2.getID())) * 0.5;
switch (iEvent.getType())
{
case CORE:
{
++Sim->eventCount;
//We have a line interaction! Run it
PairEventData retval(Sim->dynamics.getLiouvillean()
.runOffCenterSphereOffCenterSphereCollision
(iEvent, e, l, d));
Sim->signalParticleUpdate(retval);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(std::tr1::shared_ptr<OutputPlugin> & Ptr,
Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retval);
break;
}
case WELL_IN:
{
addToCaptureMap(p1, p2);
//Unfortunately we cannot be smart as this well event may have
//been pushed into both particles update lists, therefore we
//must do a full update
Sim->ptrScheduler->fullUpdate(p1, p2);
Sim->freestreamAcc += iEvent.getdt();
break;
}
case WELL_OUT:
{
removeFromCaptureMap(p1, p2);
//Unfortunately we cannot be smart as this well event may have
//been pushed into both particles update lists, therefore we
//must do a full update
Sim->ptrScheduler->fullUpdate(p1, p2);
Sim->freestreamAcc += iEvent.getdt();
break;
}
default:
M_throw() << "Unknown collision type";
}
}
void
IStepped::runEvent(const Particle& p1,
const Particle& p2,
const IntEvent& iEvent) const
{
++Sim->eventCount;
switch (iEvent.getType())
{
case WELL_OUT:
{
cmap_it capstat = getCMap_it(p1,p2);
double d = steps[capstat->second-1].first * _unitLength->getMaxValue();
double d2 = d * d;
double dE = steps[capstat->second-1].second;
if (capstat->second > 1)
dE -= steps[capstat->second - 2].second;
dE *= _unitEnergy->getMaxValue();
PairEventData retVal(Sim->dynamics.getLiouvillean().SphereWellEvent
(iEvent, dE, d2));
if (retVal.getType() != BOUNCE)
if (!(--capstat->second))
//capstat is zero so delete
captureMap.erase(capstat);
Sim->signalParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(magnet::ClonePtr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
case WELL_IN:
{
cmap_it capstat = getCMap_it(p1, p2);
if (capstat == captureMap.end())
capstat = captureMap.insert
(captureMapType::value_type
((p1.getID() < p2.getID())
? cMapKey(p1.getID(), p2.getID())
: cMapKey(p2.getID(), p1.getID()),
0)).first;
double d = steps[capstat->second].first * _unitLength->getMaxValue();
double d2 = d * d;
double dE = steps[capstat->second].second;
if (capstat->second > 0)
dE -= steps[capstat->second - 1].second;
dE *= _unitEnergy->getMaxValue();
PairEventData retVal = Sim->dynamics.getLiouvillean().SphereWellEvent(iEvent, -dE, d2);
if (retVal.getType() != BOUNCE)
++(capstat->second);
else if (!capstat->second)
captureMap.erase(capstat);
Sim->signalParticleUpdate(retVal);
Sim->ptrScheduler->fullUpdate(p1, p2);
BOOST_FOREACH(magnet::ClonePtr<OutputPlugin> & Ptr, Sim->outputPlugins)
Ptr->eventUpdate(iEvent, retVal);
break;
}
default:
M_throw() << "Unknown collision type";
}
}
bool
System::operator<(const IntEvent& iEvent) const
{
return dt < iEvent.getdt();
}