Gromacs
2024.4
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Vsite thread task data structure.
Public Member Functions | |
VsiteThread () | |
Constructor. | |
Public Attributes | |
int | rangeStart |
Start of atom range of this task. | |
int | rangeEnd |
End of atom range of this task. | |
std::array< InteractionList, F_NRE > | ilist |
The interaction lists, only vsite entries are used. | |
std::array< RVec, c_numShiftVectors > | fshift |
Local fshift accumulation buffer. | |
matrix | dxdf |
Local virial dx*df accumulation buffer. | |
bool | useInterdependentTask |
Tells if interdependent task idTask should be used (in addition to the rest of this task), this bool has the same value on all threads. | |
InterdependentTask | idTask |
Data for vsites that involve constructing atoms in the atom range of other threads/tasks. | |