Gromacs  2023.1
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exclusionchecker.h File Reference
#include <memory>
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This file declares functionality for checking whether all exclusions are present in the pairlist.

Has responsibility for checking that the sum of the local number of perturbed exclusions over the domains matches the global expected number.

This uses the ObservablesReducer framework to check that the count of perturbed exclusions with rlist assigned during pairlist generation on each domain matches sums to the expected value. Because this check is not urgent, the communication that it requires is done at the next opportunity, rather than requiring extra communication. If the check fails, a fatal error stops execution.