Gromacs  2021-beta2-UNCHECKED
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nbnxn_atomdata_t::Params Struct Reference

#include <gromacs/nbnxm/atomdata.h>


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.
int comb_rule
 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 nenergrp
 The number of energy groups.
int neg_2log
gmx::HostVector< int > energrp
 The energy groups, one int entry per cluster, only set when needed.

Constructor & Destructor Documentation

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


[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 file: