Gromacs  2019-beta2
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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 Attributes

rvec4 * f
 Force array.
 
int f_nalloc
 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.
 
int nblock_used
 Number of blocks touched by our thread.
 
int * block_index
 Index to touched blocks, size nblock_used.
 
int block_nalloc
 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.
 

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