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f_thread_t Struct Reference

#include <gromacs/listed_forces/listed_internal.h>

Description

struct with output for bonded forces, used per thread

Public Member Functions

 f_thread_t (int numEnergyGroups)
 Constructor.
 

Public Attributes

rvec4 * f = nullptr
 Force array pointer, equals fBuffer.data(), needed because rvec4 is not a C++ type.
 
std::vector< real,
gmx::AlignedAllocator< real > > 
fBuffer
 Force array buffer.
 
std::vector< gmx_bitmask_tmask
 Mask for marking which parts of f are filled, working array for constructing mask in bonded_threading_t.
 
int nblock_used = 0
 Number of blocks touched by our thread.
 
std::vector< int > block_index
 Index to touched blocks.
 
std::vector< gmx::RVecfshift
 Shift force array, size SHIFTS.
 
real ener [F_NRE]
 Energy array.
 
gmx_grppairener_t grpp
 Group pair energy data for pairs.
 
real dvdl [efptNR]
 Free-energy dV/dl output.
 

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