Gromacs
2021
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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 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_t > | mask |
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::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. | |