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gmx_reverse_top_t Class Reference

#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 ReverseTopOptionsoptions () 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_tthreadWorkObjects () 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< Implimpl_
 Private implementation declaration.
 

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