support.h File Reference

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Namespaces
namespace	BALL
namespace	BALL::MolmecSupport
Enumerations
Enums
enum	BALL::MolmecSupport::PairListAlgorithmType { BALL::MolmecSupport::HASH_GRID, BALL::MolmecSupport::BRUTE_FORCE }
Functions
BALL_EXPORT BALL::Size	BALL::MolmecSupport::calculateNonBondedAtomPairs (ForceField::PairVector &pair_vector, const AtomVector &atom_vector, const SimpleBox3 &box, double distance, bool periodic_boundary_enabled, PairListAlgorithmType type) throw (Exception::OutOfMemory)
BALL_EXPORT Size	BALL::MolmecSupport::sortNonBondedAtomPairsAfterSelection (ForceField::PairVector &pair_vector)
BALL_EXPORT BALL::Size	BALL::MolmecSupport::addNonOverlappingMolecules (System &system, const HashGrid3< const Atom * > &solute_grid, const System &solvent, const SimpleBox3 &box, double distance)
BALL_EXPORT void	BALL::MolmecSupport::adaptWaterBox (System &system, const SimpleBox3 &box)
BALL_EXPORT void	BALL::MolmecSupport::calculateMinimumImage (Vector3 &distance, const Vector3 &period)
template<typename TorsionType , typename AtomIteratorType >
Size	BALL::MolmecSupport::computeTorsions (const AtomIteratorType &start, const AtomIteratorType &end, std::vector< TorsionType > &torsions, bool use_selection=false)