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35 /*! \libinternal \file
37 * \brief This file declares functionality for checking whether
38 * local topologies describe all bonded interactions.
41 * \ingroup module_domdec
44 #ifndef GMX_DOMDEC_LOCALTOPOLOGYCHECKER_H
45 #define GMX_DOMDEC_LOCALTOPOLOGYCHECKER_H
49 #include "gromacs/math/vectypes.h"
51 struct gmx_localtop_t;
60 class ObservablesReducerBuilder;
67 * \brief Has responsibility for checking that the local topology distributed
68 * across domains describes a total number of bonded interactions that matches
71 * This uses the ObservablesReducer framework to check that the count
72 * of bonded interactions in the local topology made for each domain
73 * sums to the expected value. Because this check is not urgent, the
74 * communication that it requires is done at the next opportunity,
75 * rather than requiring extra communication. If the check fails, a
76 * fatal error stops execution. In principle, if there was a bug,
77 * GROMACS might crash in the meantime because of the wrong
78 * forces. However as a bug is unlikely we optimize by avoiding
79 * creating extra overhead from communication.
81 class LocalTopologyChecker
84 /*! \brief Constructor
85 * \param[in] mdlog Logger
86 * \param[in] cr Communication object
87 * \param[in] mtop Global system topology
88 * \param[in] localTopology The local topology
89 * \param[in] localState The local state
90 * \param[in] useUpdateGroups Whether update groups are in use
91 * \param[in] observablesReducerBuilder Handle to builder for ObservablesReducer
93 LocalTopologyChecker(const MDLogger& mdlog,
95 const gmx_mtop_t& mtop,
96 const gmx_localtop_t& localTopology,
97 const t_state& localState,
99 ObservablesReducerBuilder* observablesReducerBuilder);
101 ~LocalTopologyChecker();
103 LocalTopologyChecker(LocalTopologyChecker&& other) noexcept;
105 LocalTopologyChecker& operator=(LocalTopologyChecker&& other) noexcept;
107 /*! \brief Set that the local topology should be checked via
108 * observables reduction whenever that reduction is required by
109 * another module. In case of a single domain a direct assertion
110 * is performed instead.
112 void scheduleCheckOfLocalTopology(int numBondedInteractionsToReduce);
116 std::unique_ptr<Impl> impl_;