IntEvent
IHardSphere::getEvent(const Particle &p1, const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics->isUpToDate(p1))
M_throw() << "Particle 1 is not up to date: ID1=" << p1.getID() << ", ID2=" << p2.getID() << ", delay1=" << Sim->dynamics->getParticleDelay(p1);
if (!Sim->dynamics->isUpToDate(p2))
M_throw() << "Particle 2 is not up to date: ID1=" << p1.getID() << ", ID2=" << p2.getID() << ", delay2=" << Sim->dynamics->getParticleDelay(p2);
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, d);
if (Sim->dynamics->sphereOverlap(p1, p2, d)) ++_overlapped_tests;
if (dt != HUGE_VAL)
return IntEvent(p1, p2, dt, CORE, *this);
return IntEvent(p1,p2,HUGE_VAL, NONE, *this);
}
IntEvent
IDumbbells::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics.getLiouvillean().isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics.getLiouvillean().isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
CPDData colldat(*Sim, p1, p2);
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double l = (_length->getProperty(p1.getID())
+ _length->getProperty(p2.getID())) * 0.5;
if (isCaptured(p1, p2))
{
//Run this to determine when the spheres no longer intersect
Sim->dynamics.getLiouvillean()
.SphereSphereOutRoot(colldat, (l + d) * (l + d),
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC));
//colldat.dt has the upper limit of the line collision time
//Lower limit is right now
//Test for a line collision
//Upper limit can be HUGE_VAL!
if (Sim->dynamics.getLiouvillean().getOffCenterSphereOffCenterSphereCollision
(colldat, l, d, p1, p2))
return IntEvent(p1, p2, colldat.dt, CORE, *this);
return IntEvent(p1, p2, colldat.dt, WELL_OUT, *this);
}
if (Sim->dynamics.getLiouvillean()
.SphereSphereInRoot(colldat, (l + d) * (l + d),
p1.testState(Particle::DYNAMIC),
p2.testState(Particle::DYNAMIC)))
return IntEvent(p1, p2, colldat.dt, WELL_IN, *this);
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
IntEvent
ISoftCore::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics.getLiouvillean().isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics.getLiouvillean().isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
if (isCaptured(p1, p2))
{
double dt = Sim->dynamics.getLiouvillean().SphereSphereOutRoot(p1, p2, d);
if (dt != HUGE_VAL)
return IntEvent(p1, p2, dt, WELL_OUT, *this);
}
else
{
double dt = Sim->dynamics.getLiouvillean()
.SphereSphereInRoot(p1, p2, d);
if (dt != HUGE_VAL)
{
#ifdef DYNAMO_OverlapTesting
if (Sim->dynamics.getLiouvillean().sphereOverlap(p1, p2, d))
M_throw() << "Overlapping particles found"
<< ", particle1 " << p1.getID()
<< ", particle2 " << p2.getID()
<< "\nOverlap = "
<< Sim->dynamics.getLiouvillean()
.sphereOverlap(p1, p2, d)
/ Sim->dynamics.units().unitLength();
#endif
return IntEvent(p1, p2, dt, WELL_IN, *this);
}
}
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
IntEvent
ILines::getEvent(const Particle &p1, const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics->isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics->isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
double l = (_length->getProperty(p1.getID())
+ _length->getProperty(p2.getID())) * 0.5;
if (isCaptured(p1, p2))
{
//Run this to determine when the spheres no longer intersect
double dt = Sim->dynamics->SphereSphereOutRoot(p1, p2, l);
std::pair<bool, double> colltime = Sim->dynamics->getLineLineCollision(l, p1, p2, dt);
if (colltime.second == HUGE_VAL)
return IntEvent(p1, p2, dt, NBHOOD_OUT, *this);
//Something happens in the time interval
if (colltime.first)
//Its a collision!
return IntEvent(p1, p2, colltime.second, CORE, *this);
else
//Its a virtual event, we need to recalculate in a bit
return IntEvent(p1, p2, colltime.second, VIRTUAL, *this);
}
else
{
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, l);
if (dt != HUGE_VAL)
return IntEvent(p1, p2, dt, NBHOOD_IN, *this);
}
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
IntEvent
ISoftCore::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics.getLiouvillean().isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics.getLiouvillean().isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
CPDData colldat(*Sim, p1, p2);
double d2 = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
d2 *= d2;
if (isCaptured(p1, p2))
{
if (Sim->dynamics.getLiouvillean()
.SphereSphereOutRoot(colldat, d2,
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
return IntEvent(p1, p2, colldat.dt, WELL_OUT, *this);
}
else if (Sim->dynamics.getLiouvillean()
.SphereSphereInRoot(colldat, d2,
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
{
#ifdef DYNAMO_OverlapTesting
if (Sim->dynamics.getLiouvillean().sphereOverlap(colldat,d2))
M_throw() << "Overlapping cores (but not registered as captured) particles found in soft core"
<< "\nparticle1 " << p1.getID() << ", particle2 "
<< p2.getID() << "\nOverlap = "
<< (sqrt(colldat.r2) - sqrt(d2)) / Sim->dynamics.units().unitLength();
#endif
return IntEvent(p1, p2, colldat.dt, WELL_IN, *this);
}
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
IntEvent
ISquareWell::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics->isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics->isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double l = (_lambda->getProperty(p1.getID())
+ _lambda->getProperty(p2.getID())) * 0.5;
IntEvent retval(p1, p2, HUGE_VAL, NONE, *this);
if (isCaptured(p1, p2))
{
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, d);
if (dt != HUGE_VAL)
retval = IntEvent(p1, p2, dt, CORE, *this);
dt = Sim->dynamics->SphereSphereOutRoot(p1, p2, l * d);
if (retval.getdt() > dt)
retval = IntEvent(p1, p2, dt, STEP_OUT, *this);
}
else
{
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, l * d);
if (dt != HUGE_VAL)
retval = IntEvent(p1, p2, dt, STEP_IN, *this);
}
return retval;
}
IntEvent
IRotatedParallelCubes::getEvent(const Particle &p1, const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics.getLiouvillean().isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics.getLiouvillean().isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
#endif
#ifdef DYNAMO_DEBUG
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
CPDData colldat(*Sim, p1, p2);
colldat.rij = Rotation * Vector(colldat.rij);
colldat.vij = Rotation * Vector(colldat.vij);
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
if (Sim->dynamics.getLiouvillean().CubeCubeInRoot(colldat, d))
{
#ifdef DYNAMO_OverlapTesting
if (Sim->dynamics.getLiouvillean().cubeOverlap(colldat, d))
M_throw() << "Overlapping particles found"
<< ", particle1 " << p1.getID() << ", particle2 "
<< p2.getID() << "\nOverlap = "
<< (sqrt(colldat.r2) - d)
/ Sim->dynamics.units().unitLength();
#endif
return IntEvent(p1, p2, colldat.dt, CORE, *this);
}
return IntEvent(p1,p2,HUGE_VAL, NONE, *this);
}
IntEvent
ISWSequence::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics->isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics->isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
double d = (_diameter->getProperty(p1.getID())
+ _diameter->getProperty(p2.getID())) * 0.5;
double l = (_lambda->getProperty(p1.getID())
+ _lambda->getProperty(p2.getID())) * 0.5;
const double pairenergy = alphabet[sequence[p1.getID() % sequence.size()]][sequence[p2.getID() % sequence.size()]] * _unitEnergy->getMaxValue();
/* Check if there is no well here at all, and just use a hard core interaction */
if (pairenergy == 0)
{
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, d);
if (dt != HUGE_VAL)
return IntEvent(p1, p2, dt, CORE, *this);
else
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
if (isCaptured(p1, p2))
{
IntEvent retval(p1, p2, HUGE_VAL, NONE, *this);
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, d);
if (dt != HUGE_VAL)
retval = IntEvent(p1, p2, dt, CORE, *this);
dt = Sim->dynamics->SphereSphereOutRoot(p1, p2, l * d);
if (retval.getdt() > dt)
retval = IntEvent(p1, p2, dt, STEP_OUT, *this);
return retval;
}
else
{
double dt = Sim->dynamics->SphereSphereInRoot(p1, p2, l * d);
if (dt != HUGE_VAL)
return IntEvent(p1, p2, dt, STEP_IN, *this);
}
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
IntEvent
ISWSequence::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics.getLiouvillean().isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics.getLiouvillean().isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
#ifdef DYNAMO_CollDebug
std::cerr << "\n Testing p1 = " << p1.getID() << " p2 = " << p2.getID();
#endif
CPDData colldat(*Sim, p1, p2);
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;
IntEvent retval(p1, p2, HUGE_VAL, NONE, *this);
if (isCaptured(p1, p2))
{
if (Sim->dynamics.getLiouvillean()
.SphereSphereInRoot(colldat, d2,
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
{
#ifdef DYNAMO_OverlapTesting
//Check that there is no overlap
if (Sim->dynamics.getLiouvillean().sphereOverlap(colldat, d2))
M_throw() << "Overlapping particles found"
<< ", particle1 " << p1.getID()
<< ", particle2 "
<< p2.getID() << "\nOverlap = " << (sqrt(colldat.r2) - sqrt(d2))/Sim->dynamics.units().unitLength();
#endif
retval = IntEvent(p1, p2, colldat.dt, CORE, *this);
}
if (Sim->dynamics.getLiouvillean()
.SphereSphereOutRoot(colldat, ld2,
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
if (retval.getdt() > colldat.dt)
retval = IntEvent(p1, p2, colldat.dt, WELL_OUT, *this);
}
else if (Sim->dynamics.getLiouvillean()
.SphereSphereInRoot(colldat, ld2,
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
{
#ifdef DYNAMO_OverlapTesting
if (Sim->dynamics.getLiouvillean().sphereOverlap(colldat,ld2))
{
if (Sim->dynamics.getLiouvillean().sphereOverlap(colldat,d2))
M_throw() << "Overlapping cores (but not registerd as captured) particles found in square well"
<< "\nparticle1 " << p1.getID() << ", particle2 "
<< p2.getID() << "\nOverlap = " << (sqrt(colldat.r2) - sqrt(d2))/Sim->dynamics.units().unitLength();
else
M_throw() << "Overlapping wells (but not registerd as captured) particles found"
<< "\nparticle1 " << p1.getID() << ", particle2 "
<< p2.getID() << "\nOverlap = " << (sqrt(colldat.r2) - sqrt(ld2))/Sim->dynamics.units().unitLength();
}
#endif
retval = IntEvent(p1, p2, colldat.dt, WELL_IN, *this);
}
return retval;
}
IntEvent
INull::getEvent(const Particle &p1, const Particle &p2) const
{
return IntEvent(p1, p2, HUGE_VAL, NONE, *this);
}
IntEvent
IStepped::getEvent(const Particle &p1,
const Particle &p2) const
{
#ifdef DYNAMO_DEBUG
if (!Sim->dynamics.getLiouvillean().isUpToDate(p1))
M_throw() << "Particle 1 is not up to date";
if (!Sim->dynamics.getLiouvillean().isUpToDate(p2))
M_throw() << "Particle 2 is not up to date";
if (p1 == p2)
M_throw() << "You shouldn't pass p1==p2 events to the interactions!";
#endif
CPDData colldat(*Sim, p1, p2);
const_cmap_it capstat = getCMap_it(p1,p2);
IntEvent retval(p1, p2, HUGE_VAL, NONE, *this);
if (capstat == captureMap.end())
{
double d = steps.front().first * _unitLength->getMaxValue();
double d2 = d * d;
//Not captured, test for capture
if (Sim->dynamics.getLiouvillean().SphereSphereInRoot
(colldat, d2, p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
{
#ifdef DYNAMO_OverlapTesting
//Check that there is no overlap
if (Sim->dynamics.getLiouvillean().sphereOverlap(colldat, d2))
M_throw() << "Overlapping particles found"
<< ", particle1 " << p1.getID()
<< ", particle2 " << p2.getID()
<< "\nOverlap = "
<< (sqrt(colldat.r2) - steps.front().first)
/ Sim->dynamics.units().unitLength();
#endif
retval = IntEvent(p1, p2, colldat.dt, WELL_IN, *this);
}
}
else
{
//Within the potential, look for further capture or release
//First check if there is an inner step to interact with
if (capstat->second < static_cast<int>(steps.size()))
{
double d = steps[capstat->second].first * _unitLength->getMaxValue();
double d2 = d * d;
if (Sim->dynamics.getLiouvillean().SphereSphereInRoot
(colldat, d2,
p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
{
#ifdef DYNAMO_OverlapTesting
//Check that there is no overlap
if (Sim->dynamics.getLiouvillean().sphereOverlap
(colldat, d2))
M_throw() << "Overlapping particles found"
<< ", particle1 " << p1.getID()
<< ", particle2 "
<< p2.getID() << "\nOverlap = "
<< (sqrt(colldat.r2) - d)
/Sim->dynamics.units().unitLength();
#endif
retval = IntEvent(p1, p2, colldat.dt, WELL_IN , *this);
}
}
{//Now test for the outward step
double d = steps[capstat->second-1].first * _unitLength->getMaxValue();
double d2 = d * d;
if (Sim->dynamics.getLiouvillean().SphereSphereOutRoot
(colldat, d2, p1.testState(Particle::DYNAMIC), p2.testState(Particle::DYNAMIC)))
if (retval.getdt() > colldat.dt)
retval = IntEvent(p1, p2, colldat.dt, WELL_OUT, *this);
}
}
return retval;
}