src/gromacs/modularsimulator/topologyholder.cpp

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  35 /*! \libinternal
  36  * \brief Defines the topology class for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "topologyholder.h"
  45
  46 #include "gromacs/domdec/domdec.h"
  47 #include "gromacs/domdec/mdsetup.h"
  48 #include "gromacs/mdtypes/commrec.h"
  49 #include "gromacs/topology/topology.h"
  50
  51 namespace gmx
  52 {
  53 TopologyHolder::TopologyHolder(
  54         const gmx_mtop_t &globalTopology,
  55         const t_commrec  *cr,
  56         const t_inputrec *inputrec,
  57         t_forcerec       *fr,
  58         MDAtoms          *mdAtoms,
  59         Constraints      *constr,
  60         gmx_vsite_t      *vsite) :
  61     globalTopology_(globalTopology),
  62     localTopology_(std::make_unique<gmx_localtop_t>())
  63 {
  64     if (DOMAINDECOMP(cr))
  65     {
  66         dd_init_local_top(globalTopology, localTopology_.get());
  67     }
  68     else
  69     {
  70         // Generate and initialize new topology
  71         // Note that most of the data needed for the constructor is used here -
  72         // this function should probably be simplified sooner or later.
  73         mdAlgorithmsSetupAtomData(
  74                 cr, inputrec, globalTopology, localTopology_.get(),
  75                 fr, nullptr, mdAtoms, constr, vsite, nullptr);
  76     }
  77 }
  78
  79 const gmx_mtop_t &TopologyHolder::globalTopology() const
  80 {
  81     return globalTopology_;
  82 }
  83
  84 void TopologyHolder::updateLocalTopology()
  85 {
  86     for (auto &client : clients_)
  87     {
  88         client->setTopology(localTopology_.get());
  89     }
  90 }
  91
  92 void TopologyHolder::registerClient(ITopologyHolderClient *client)
  93 {
  94     // Register client
  95     clients_.emplace_back(client);
  96     // Send copy of current topology
  97     client->setTopology(localTopology_.get());
  98 }
  99 }