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cl_atomdata Struct Reference

#include <gromacs/nbnxm/opencl/nbnxm_ocl_types.h>

Description

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)
 
DeviceBuffer< float > xq
 float4 buffer with atom coordinates + charges, size natoms
 
DeviceBuffer< float > f
 float3 buffer with force output array, size natoms
 
DeviceBuffer< float > e_lj
 LJ energy output, size 1.
 
DeviceBuffer< float > e_el
 Electrostatics energy input, size 1.
 
DeviceBuffer< float > fshift
 float3 buffer with shift forces
 
int ntypes
 number of atom types
 
DeviceBuffer< int > atom_types
 int buffer with atom type indices, size natoms
 
DeviceBuffer< float > lj_comb
 float2 buffer with sqrt(c6),sqrt(c12), size natoms
 
DeviceBuffer< float > shift_vec
 float3 buffer with shifts values
 
bool bShiftVecUploaded
 true if the shift vector has been uploaded
 

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