inline real
FixedPairListTypesInteractionTemplate < _Potential >::
computeEnergy() {
LOG4ESPP_INFO(theLogger, "compute energy of the FixedPair list pairs");
real e = 0.0;
real es = 0.0;
const bc::BC& bc = *getSystemRef().bc; // boundary conditions
for (FixedPairList::PairList::Iterator it(*fixedpairList);
it.isValid(); ++it) {
Particle &p1 = *it->first;
Particle &p2 = *it->second;
int type1 = p1.type();
int type2 = p2.type();
const Potential &potential = getPotential(type1, type2);
// shared_ptr<Potential> potential = getPotential(type1, type2);
Real3D r21;
bc.getMinimumImageVectorBox(r21, p1.position(), p2.position());
//e = potential._computeEnergy(p1, p2);
// e = potential->_computeEnergy(p1, p2);
e = potential._computeEnergy(p1,p2,r21);
es += e;
LOG4ESPP_TRACE(theLogger, "id1=" << p1.id() << " id2=" << p2.id() << " potential energy=" << e);
//std::cout << "id1=" << p1.id() << " id2=" << p2.id() << " potential energy=" << e << std::endl;
}
// reduce over all CPUs
real esum;
boost::mpi::all_reduce(*mpiWorld, es, esum, std::plus<real>());
return esum;
}
inline real
FixedTripleListTypesInteractionTemplate<_Potential>::
computeEnergy() {
LOG4ESPP_INFO(theLogger, "compute energy of the FixedTriple list pairs");
real e = 0.0;
const bc::BC &bc = *getSystemRef().bc; // boundary conditions
for (FixedTripleList::TripleList::Iterator it(*fixedtripleList); it.isValid(); ++it) {
const Particle &p1 = *it->first;
const Particle &p2 = *it->second;
const Particle &p3 = *it->third;
int type1 = p1.type();
int type2 = p2.type();
int type3 = p3.type();
const Potential &potential = getPotential(type1, type2, type3);
Real3D dist12 = bc.getMinimumImageVector(p1.position(), p2.position());
Real3D dist32 = bc.getMinimumImageVector(p3.position(), p2.position());
e += potential._computeEnergy(dist12, dist32);
LOG4ESPP_TRACE(theLogger, "id1=" << p1.id() << " id2="
<< p2.id() << " id3=" << p3.id() << " potential energy=" << e);
}
// reduce over all CPUs
real esum;
boost::mpi::all_reduce(*mpiWorld, e, esum, std::plus<real>());
return esum;
}
inline CellListAllTriplesIterator &
CellListAllTriplesIterator::
operator++() {
//pit1 = ParticleList::Iterator((*cit1)->particles);
//cit2 = NeighborCellList::Iterator((*cit1)->neighborCells);
//pit2 = ParticleList::Iterator(cit2->cell->particles);
//std::cout << "p1: "<< pit1->id() << " p2isd: "<<pit2.isValid()<<std::endl;
//if(pit2.isDone()) cout << "Something strange pit2 isDone by inSelfLoop="<< inSelfLoop <<endl;
bool shouldNotReturn = true;
while(shouldNotReturn){
shouldNotReturn = false;
++pit3;
if(pit3.isValid() && pit3->id()==pit1->id()){
++pit3;
}
if(inSelfLoop==2 && pit3.isValid() && pit3->id()==pit2->id()){
++pit3;
}
while (pit3.isDone()) {
switch ( inSelfLoop ) {
case 0:
++pit2;
if(pit2.isValid() && pit2->id()==pit1->id()){
++pit2;
}
break;
case 1:
++cit3;
if(cit3.isDone()){
++pit2;
if(pit2.isValid() && pit2->id()==pit1->id()){
++pit2;
}
cit3 = NeighborCellList::Iterator((*cit1)->neighborCells);
}
break;
case 2:
++pit2;
break;
case 3:
++cit3;
if(cit3.isValid() && cit3->cell == cit2->cell){
++cit3;
}
if(cit3.isDone()){
++pit2;
// **
//cit3 = NeighborCellList::Iterator((*cit1)->neighborCells);
cit3 = cit2;
++cit3;
if(cit3.isDone()){
cout<<"cit3 is done. But it should not happen"<<endl;
}
}
break;
default:
cout<<"It is default. pit3 is done. BEGIN"<<endl;
}
while (pit2.isDone()) {
switch ( inSelfLoop ) {
case 0:
++pit1;
break;
case 1:
++pit1;
break;
case 2:
++cit2;
if(cit2.isDone()){
++pit1;
cit2 = NeighborCellList::Iterator((*cit1)->neighborCells);
}
break;
case 3:
++cit2;
if(cit2.isDone()){
++pit1;
cit2 = NeighborCellList::Iterator((*cit1)->neighborCells);
}
cit3 = cit2;
++cit3;
if(cit3.isDone()){
++pit1;
cit2 = NeighborCellList::Iterator((*cit1)->neighborCells);
cit3 = cit2;
++cit3;
}
break;
default:
cout<<"It is default. pit3 is done. BEGIN"<<endl;
}
while (pit1.isDone()) {
switch ( inSelfLoop ) {
case 0:
inSelfLoop = 1;
pit1 = ParticleList::Iterator((*cit1)->particles);
cit3 = NeighborCellList::Iterator((*cit1)->neighborCells);
//pit3 = ParticleList::Iterator(cit3->cell->particles);
//if(pit1->id()==0)
// cout << "inSelfLoop 0->1: "<< inSelfLoop <<endl;
break;
case 1:
inSelfLoop = 2;
pit1 = ParticleList::Iterator((*cit1)->particles);
cit2 = NeighborCellList::Iterator((*cit1)->neighborCells);
//shouldNotReturn = true;
//if(pit1->id()==0)
//cout << "inSelfLoop 1->2: "<< inSelfLoop <<endl;
break;
case 2:
inSelfLoop = 3;
pit1 = ParticleList::Iterator((*cit1)->particles);
cit2 = NeighborCellList::Iterator((*cit1)->neighborCells);
cit3 = cit2;
++cit3;
//if(pit1->id()==0)
//cout << "inSelfLoop 2->3: "<< inSelfLoop <<endl;
break;
case 3:
++cit1;
if(cit1.isDone())return *this;
inSelfLoop = 0;
pit1 = ParticleList::Iterator((*cit1)->particles);
while (pit1.isDone()) {
++cit1;
if (cit1.isDone()) return *this;
pit1 = ParticleList::Iterator((*cit1)->particles);
}
//shouldNotReturn = true;
//if(pit1->id()==0)
//cout << "inSelfLoop 3->0: "<< inSelfLoop <<endl;
break;
default:
cout<<"It is default"<<endl;
}
//cout << "After "<< inSelfLoop << " pit1 "<< pit1.isValid() <<endl;
}
// pit 2 is done
switch ( inSelfLoop ) {
case 0:
pit2 = ParticleList::Iterator((*cit1)->particles);
if(pit2->id()==pit1->id()){
++pit2;
}
break;
case 1:
pit2 = ParticleList::Iterator((*cit1)->particles);
if(pit2->id()==pit1->id()){
++pit2;
}
break;
case 2:
pit2 = ParticleList::Iterator(cit2->cell->particles);
break;
case 3:
pit2 = ParticleList::Iterator(cit2->cell->particles);
break;
default:
cout<<"It is default. pit2 is done"<<endl;
}
}
// pit 3 is done
switch ( inSelfLoop ) {
case 0:
pit3 = pit2;
++pit3;
if(pit3.isValid() && pit3->id()==pit1->id()){
++pit3;
}
break;
case 1:
pit3 = ParticleList::Iterator(cit3->cell->particles);
break;
case 2:
pit3 = pit2;
++pit3;
break;
case 3:
pit3 = ParticleList::Iterator(cit3->cell->particles);
break;
default:
cout<<"It is default. pit3 is done"<<endl;
}
}
}
current.second = &*pit1;
if(pit2->id()<pit3->id()){
current.first = &*pit2;
current.third = &*pit3;
}
else{
current.first = &*pit3;
current.third = &*pit2;
}
/*
if(current.first->id()==1 && current.second->id()==0 && current.third->id()==6){
cout << "case1 part3 "<< inSelfLoop <<endl;
std::cout << "current triple: (" << current.first->id() << ", "
<< current.second->id() << ", " << current.third->id() << ")";
std::cout << " isGhost: (" << current.first->ghost() << ", "
<< current.second->ghost() << ", " << current.third->ghost() << ")";
std::cout << " real: (" << pit2->id() << ", "
<< pit1->id() << ", " << pit3->id() << ")"<<std::endl;
}*/
LOG4ESPP_TRACE(theLogger,
"current triple: (" << current.first->id() <<
", " << current.second->id() << ", " << current.third->id() << ")"
);
return *this;
}