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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
///////////////////////////
#include <BALL/MOLMEC/COMMON/support.h>
#include <BALL/KERNEL/system.h>
#include <set>
///////////////////////////
namespace BALL
{
template <>
HashIndex Hash(const std::pair<Atom*, Atom*>& item)
{
return Hash(static_cast<LongSize>(reinterpret_cast<PointerSizeUInt>(item.first)) / 2
+ static_cast<LongSize>(reinterpret_cast<PointerSizeUInt>(item.second)) / 2);
}
}
START_TEST(class_name)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
System S;
ForceField ff;
ff.options.setVector(PeriodicBoundary::Option::PERIODIC_BOX_LOWER, Vector3(-8.0));
ff.options.setVector(PeriodicBoundary::Option::PERIODIC_BOX_UPPER, Vector3(8.0));
ff.periodic_boundary.enable();
ff.setup(S);
CHECK(calculateNonBondedAtomPairs())
ForceField::PairVector pair_vector;
pair_vector.reserve(2000000);
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
4.0, true, MolmecSupport::HASH_GRID);
std::cout << pair_vector.size() << std::endl;
HashSet<ForceField::PairVector::value_type> pair_set_hash_grid;
std::copy(pair_vector.begin(), pair_vector.end(), std::inserter(pair_set_hash_grid, pair_set_hash_grid.begin()));
pair_vector.clear();
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
4.0, true, MolmecSupport::BRUTE_FORCE);
STATUS("first atom handle: " << ff.getAtoms()[0]->getHandle())
STATUS("last atom handle: " << ff.getAtoms()[ff.getAtoms().size() - 1]->getHandle())
std::cout << pair_vector.size() << std::endl;
HashSet<ForceField::PairVector::value_type> pair_set_brute_force;
std::copy(pair_vector.begin(), pair_vector.end(), std::inserter(pair_set_brute_force, pair_set_brute_force.begin()));
pair_vector.clear();
STATUS("# of pairs in hash grid set: " << pair_set_hash_grid.size())
STATUS("# of pairs in brute force set: " << pair_set_brute_force.size())
pair_set_brute_force -= pair_set_hash_grid;
HashSet<ForceField::PairVector::value_type> union_set = pair_set_hash_grid + pair_set_brute_force;
STATUS("# of pairs in union: " << union_set.size())
STATUS("# of missing pairs: " << pair_set_brute_force.size())
HashSet<ForceField::PairVector::value_type>::ConstIterator it = pair_set_brute_force.begin();
for (; +it; ++it)
{
STATUS("pair: " << it->first->getPosition() << " / " << it->second->getPosition())
STATUS("missing pair: " << it->first->getHandle() << " - " << it->second->getHandle())
}
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
4.0, false, MolmecSupport::HASH_GRID);
std::cout << pair_vector.size() << std::endl;
pair_vector.clear();
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
4.0, false, MolmecSupport::BRUTE_FORCE);
std::cout << pair_vector.size() << std::endl;
std::cout << S.countAtoms() << std::endl;
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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