X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=api%2Fnblib%2Ftpr.cpp;h=8e0d33d1e142d45e1020e11005b8a1f9b74ba7f5;hb=09e7acaea4f8787f474d7eaf95b8e25428074701;hp=f534dcdedcf68cdcab7d65b2e231db7c1b7d61f0;hpb=135ddedf74450ca42551fee775a9e25ff518c3db;p=alexxy%2Fgromacs.git diff --git a/api/nblib/tpr.cpp b/api/nblib/tpr.cpp index f534dcdedc..8e0d33d1e1 100644 --- a/api/nblib/tpr.cpp +++ b/api/nblib/tpr.cpp @@ -75,14 +75,9 @@ TprReader::TprReader(std::string filename) PartialDeserializedTprFile partialDeserializedTpr = read_tpx_state(filename.c_str(), &inputRecord, &globalState, &molecularTopology); - // init commrec - MPI_Comm simulationCommunicator = MPI_COMM_WORLD; - CommrecHandle crHandle = init_commrec(simulationCommunicator); - t_commrec* commrec = crHandle.get(); - assert((commrec != nullptr) && "Must have valid commrec"); - // init forcerec t_forcerec forceRecord; + t_commrec commrec{}; gmx::ForceProviders forceProviders; forceRecord.forceProviders = &forceProviders; init_forcerec(nullptr, @@ -91,7 +86,7 @@ TprReader::TprReader(std::string filename) &forceRecord, inputRecord, molecularTopology, - commrec, + &commrec, globalState.box, nullptr, nullptr,