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nbnxn_atomdata_t::Params Struct Reference

#include <gromacs/nbnxm/atomdata.h>

Description

The actual atom data parameter values.

Public Member Functions

 Params (gmx::PinningPolicy pinningPolicy)
 Constructor. More...
 

Public Attributes

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

Constructor & Destructor Documentation

nbnxn_atomdata_t::Params::Params ( gmx::PinningPolicy  pinningPolicy)

Constructor.

Parameters
[in]pinningPolicySets the pinning policy for all data that might be transfered to a GPU

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