support.h File Reference

#include <BALL/common.h>
#include <BALL/MATHS/simpleBox3.h>
#include <BALL/MOLMEC/COMMON/forceField.h>
#include <BALL/MOLMEC/COMMON/atomVector.h>
#include <BALL/DATATYPE/hashGrid.h>
#include <BALL/KERNEL/bond.h>
#include <vector>

Go to the source code of this file.

Namespaces
	BALL
	-*- Mode: C++; tab-width: 2; -*-
	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)