#include <gromacs/domdec/reversetopology.h>

Description

Reverse topology class.

Classes
struct	Impl
	Struct for the reverse topology: links bonded interactions to atoms. More...

Public Member Functions
	gmx_reverse_top_t (const gmx_mtop_t &mtop, bool useFreeEnergy, const ReverseTopOptions &reverseTopOptions)
	Constructor.

	~gmx_reverse_top_t ()
	Destructor.

const ReverseTopOptions &	options () const
	Gets the options that configured the construction.

const reverse_ilist_t &	interactionListForMoleculeType (int moleculeType) const
	Gets the interaction list for the given molecule type.

gmx::ArrayRef< const MolblockIndices >	molblockIndices () const
	Returns the molecule block indices.

bool	hasIntermolecularInteractions () const
	Returns whether the reverse topology describes intermolecular interactions.

const reverse_ilist_t &	interactionListForIntermolecularInteractions () const
	Gets the interaction list for any intermolecular interactions.

bool	hasInterAtomicInteractions () const
	Returns whether the reverse topology describes interatomic interactions.

bool	hasPositionRestraints () const
	Returns whether there are interactions of type F_POSRES and/or F_FBPOSRES.

gmx::ArrayRef< thread_work_t >	threadWorkObjects () const
	Returns the per-thread working structures for making the local topology.

bool	doListedForcesSorting () const
	Returns whether the local topology listed-forces interactions should be sorted.

Public Attributes
std::unique_ptr< Impl >	impl_
	Private implementation declaration.

The documentation for this class was generated from the following files:

Classes