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36 * \brief Defines the topology class for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
44 #include "topologyholder.h"
46 #include "gromacs/domdec/domdec.h"
47 #include "gromacs/domdec/mdsetup.h"
48 #include "gromacs/mdtypes/commrec.h"
49 #include "gromacs/topology/topology.h"
53 TopologyHolder::TopologyHolder(const gmx_mtop_t& globalTopology,
55 const t_inputrec* inputrec,
60 globalTopology_(globalTopology),
61 localTopology_(std::make_unique<gmx_localtop_t>(globalTopology.ffparams))
63 if (!DOMAINDECOMP(cr))
65 // Generate and initialize new topology
66 // Note that most of the data needed for the constructor is used here -
67 // this function should probably be simplified sooner or later.
68 // Note: Legacy mdrun resizes the force buffer in mdAlgorithmsSetupAtomData()
69 // TopologyHolder has no access to the forces, so we are passing a nullptr
70 // TODO: Find a unique approach to resizing the forces in modular simulator (#3461)
71 mdAlgorithmsSetupAtomData(cr, inputrec, globalTopology, localTopology_.get(), fr, nullptr,
72 mdAtoms, constr, vsite, nullptr);
76 const gmx_mtop_t& TopologyHolder::globalTopology() const
78 return globalTopology_;
81 void TopologyHolder::updateLocalTopology()
83 for (auto& client : clients_)
85 client->setTopology(localTopology_.get());
89 void TopologyHolder::registerClient(ITopologyHolderClient* client)
92 clients_.emplace_back(client);
93 // Send copy of current topology
94 client->setTopology(localTopology_.get());