gmx::nbnxn_atomdata_t::Params Struct Reference

#include <gromacs/nbnxm/atomdata.h>

Description

The actual atom data parameter values.

Public Member Functions
	Params (PinningPolicy pinningPolicy)
	Constructor. More...

Public Attributes
int	numTypes
	The number of different atom types.
HostVector< real >	nbfp
	Lennard-Jone 6*C6 and 12*C12 parameters, size numTypes*2*2.
LJCombinationRule	ljCombinationRule
	Combination rule, see enum defined above.
HostVector< real >	nbfp_comb
	LJ parameters per atom type, size numTypes*2.
AlignedVector< real >	nbfp_aligned
	As nbfp, but with a stride for the present SIMD architecture.
HostVector< int >	type
	Atom types per atom.
HostVector< real >	lj_comb
	LJ parameters per atom for fast SIMD loading.
HostVector< real >	q
	Charges per atom, not set with format nbatXYZQ.
int	numEnergyGroups
	The number of energy groups.
std::unique_ptr < EnergyGroupsPerCluster >	energyGroupsPerCluster
	The list of energy groups per i-cluster.

Constructor & Destructor Documentation

gmx::nbnxn_atomdata_t::Params::Params

(

PinningPolicy

pinningPolicy

)

Constructor.

Parameters

[in]

pinningPolicy

Sets the pinning policy for all data that might be transfered to a GPU

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

• src/gromacs/nbnxm/atomdata.h
• src/gromacs/nbnxm/atomdata.cpp