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Gromacs
2027.0-dev-20260904-8b74e934
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Helper class for checking constraints against reference data.
Public Member Functions | |
| ConstraintsVerifier (TestReferenceChecker *checker) | |
| void | check (const ConstraintsTestData &testData, const ConstraintAlgorithm algorithm, t_pbc pbc) |
| The workflow for checking whether constraints have been satisfied. More... | |
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inline |
The workflow for checking whether constraints have been satisfied.
| [in] | testData | Test data to verify |
| [in] | algorithm | Constraint algorithm used (SHAKE or LINCS) |
| [in] | pbc | Periodic boundary conditions |
1.8.5