Gromacs
2021-beta2-UNCHECKED
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Struct for thread local work data for local topology generation.
Public Member Functions | |
thread_work_t (const gmx_ffparams_t &ffparams) | |
Constructor. More... | |
Public Attributes | |
InteractionDefinitions | idef |
Partial local topology. | |
std::unique_ptr< gmx::VsitePbc > | vsitePbc = nullptr |
vsite PBC structure | |
int | nbonded = 0 |
The number of bondeds in this struct. | |
ListOfLists< int > | excl |
List of exclusions. | |
int | excl_count = 0 |
The total exclusion count for excl . | |
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inline |
Constructor.
[in] | ffparams | The interaction parameters, the lifetime of the created object should not exceed the lifetime of the passed parameters |