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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.
 
int f_nalloc = 0
 Allocation size of f.
 
gmx_bitmask_tmask
 Mask for marking which parts of f are filled, working array for constructing mask in bonded_threading_t. More...
 
int nblock_used
 Number of blocks touched by our thread.
 
int * block_index = nullptr
 Index to touched blocks, size nblock_used.
 
int block_nalloc = 0
 Allocation size of f (*reduction_block_size), mask_index, mask.
 
rvec * fshift
 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.
 

Member Data Documentation

gmx_bitmask_t* f_thread_t::mask
Initial value:
=
nullptr

Mask for marking which parts of f are filled, working array for constructing mask in bonded_threading_t.


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