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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(std::vector<ITopologyHolderClient*> clients,
54 const gmx_mtop_t& globalTopology,
56 const t_inputrec* inputrec,
60 VirtualSitesHandler* vsite) :
61 globalTopology_(globalTopology),
62 localTopology_(std::make_unique<gmx_localtop_t>(globalTopology.ffparams)),
63 clients_(std::move(clients))
65 if (!DOMAINDECOMP(cr))
67 // Generate and initialize new topology
68 // Note that most of the data needed for the constructor is used here -
69 // this function should probably be simplified sooner or later.
70 // Note: Legacy mdrun resizes the force buffer in mdAlgorithmsSetupAtomData()
71 // TopologyHolder has no access to the forces, so we are passing a nullptr
72 // TODO: Find a unique approach to resizing the forces in modular simulator (#3461)
73 mdAlgorithmsSetupAtomData(
74 cr, inputrec, globalTopology, localTopology_.get(), fr, nullptr, mdAtoms, constr, vsite, nullptr);
76 // Send copy of initial topology to clients
77 updateLocalTopology();
80 const gmx_mtop_t& TopologyHolder::globalTopology() const
82 return globalTopology_;
85 void TopologyHolder::updateLocalTopology()
87 for (auto& client : clients_)
89 client->setTopology(localTopology_.get());
93 void TopologyHolder::Builder::registerClient(ITopologyHolderClient* client)
98 if (state_ == ModularSimulatorBuilderState::NotAcceptingClientRegistrations)
100 throw SimulationAlgorithmSetupError(
101 "Tried to register to signaller after it was built.");
103 clients_.emplace_back(client);