Gromacs  2019-beta2
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cl_atomdata Struct Reference

#include <gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_types.h>


Nonbonded atom data - both inputs and outputs.

Public Attributes

int natoms
 number of atoms
int natoms_local
 number of local atoms
int nalloc
 allocation size for the atom data (xq, f)
cl_mem xq
 float4 buffer with atom coordinates + charges, size natoms
cl_mem f
 float3 buffer with force output array, size natoms
size_t f_elem_size
 Size in bytes for one element of f buffer.
cl_mem e_lj
 LJ energy output, size 1.
cl_mem e_el
 Electrostatics energy input, size 1.
cl_mem fshift
 float3 buffer with shift forces
size_t fshift_elem_size
 Size in bytes for one element of fshift buffer.
int ntypes
 number of atom types
cl_mem atom_types
 int buffer with atom type indices, size natoms
cl_mem lj_comb
 float2 buffer with sqrt(c6),sqrt(c12), size natoms
cl_mem shift_vec
 float3 buffer with shifts values
size_t shift_vec_elem_size
 Size in bytes for one element of shift_vec buffer.
cl_bool bShiftVecUploaded
 true if the shift vector has been uploaded

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