Gromacs
2020
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#include <gromacs/listed_forces/listed_internal.h>
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_t * | mask |
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. | |
gmx_bitmask_t* f_thread_t::mask |
Mask for marking which parts of f are filled, working array for constructing mask in bonded_threading_t.