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Nbnxm::GridSet Class Reference

#include <gromacs/nbnxm/gridset.h>

Description

Holds a set of search grids for the local + non-local DD zones.

The are three different possible setups:

Classes

struct  DomainSetup
 Description of the domain setup: PBC and the connections between domains. More...
 

Public Member Functions

 GridSet (int ePBC, bool doTestParticleInsertion, const ivec *numDDCells, const gmx_domdec_zones_t *ddZones, PairlistType pairlistType, bool haveFep, int numThreads, gmx::PinningPolicy pinningPolicy)
 Constructs a grid set for 1 or multiple DD zones, when numDDCells!=nullptr.
 
void putOnGrid (const matrix box, int gridIndex, const rvec lowerCorner, const rvec upperCorner, const gmx::UpdateGroupsCog *updateGroupsCog, gmx::Range< int > atomRange, real atomDensity, gmx::ArrayRef< const int > atomInfo, gmx::ArrayRef< const gmx::RVec > x, int numAtomsMoved, const int *move, nbnxn_atomdata_t *nbat)
 Puts the atoms on the grid with index gridIndex and copies the coordinates to nbat.
 
DomainSetup domainSetup () const
 Returns the domain setup.
 
int numGridAtomsTotal () const
 Returns the total number of atoms in the grid set, including padding.
 
int numRealAtomsLocal () const
 Returns the number of local real atoms, i.e. without padded atoms.
 
int numRealAtomsTotal () const
 Returns the number of total real atoms, i.e. without padded atoms.
 
gmx::ArrayRef< const int > getLocalAtomorder () const
 Returns the atom order on the grid for the local atoms.
 
void setLocalAtomOrder ()
 Sets the order of the local atoms to the order grid atom ordering.
 
gmx::ArrayRef< const Gridgrids () const
 Returns the list of grids.
 
gmx::ArrayRef< const int > cells () const
 Returns the grid atom indices covering all grids.
 
gmx::ArrayRef< const int > atomIndices () const
 Returns the grid atom indices covering all grids.
 
bool haveFep () const
 Returns whether we have perturbed non-bonded interactions.
 
void getBox (matrix box) const
 Returns the unit cell in box.
 
int numColumnsMax () const
 Returns the maximum number of columns across all grids.
 
void setNumColumnsMax (int numColumnsMax)
 Sets the maximum number of columns across all grids.
 

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