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NBAtomDataGpu Struct Reference

#include <gromacs/nbnxm/gpu_types_common.h>

Description

Nonbonded atom data - both inputs and outputs.

Public Attributes

int numAtoms
 number of atoms
 
int numAtomsLocal
 number of local atoms
 
int numAtomsAlloc
 allocation size for the atom data (xq, f)
 
DeviceBuffer< Float4xq
 atom coordinates + charges, size numAtoms
 
DeviceBuffer< Float3f
 force output array, size numAtoms
 
DeviceBuffer< float > eLJ
 LJ energy output, size 1.
 
DeviceBuffer< float > eElec
 Electrostatics energy input, size 1.
 
DeviceBuffer< Float3fShift
 shift forces
 
int numTypes
 number of atom types
 
DeviceBuffer< int > atomTypes
 atom type indices, size numAtoms
 
DeviceBuffer< Float2ljComb
 sqrt(c6),sqrt(c12) size numAtoms
 
DeviceBuffer< Float3shiftVec
 shifts
 
bool shiftVecUploaded
 true if the shift vector has been uploaded
 

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