localtopologychecker.cpp File Reference

#include "gmxpre.h"
#include "gromacs/domdec/localtopologychecker.h"
#include <array>
#include <filesystem>
#include <functional>
#include <optional>
#include <string>
#include <utility>
#include <vector>
#include "gromacs/domdec/domdec_internal.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/domdec/options.h"
#include "gromacs/domdec/reversetopology.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdtypes/observablesreducer.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/mpicomm.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/stringstream.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/textwriter.h"
#include "dump.h"

Include dependency graph for localtopologychecker.cpp:

Description

This file defines functions used by the domdec module while managing the construction, use and error checking for topologies local to a DD rank.

Classes
class	gmx::LocalTopologyChecker::Impl
	Data to help check local topology construction. More...

Functions
static void	gmx::flagInteractionsForType (const InteractionFunction ftype, const InteractionList &il, const reverse_ilist_t &ril, const Range< int > &atomRange, const int numAtomsPerMolecule, ArrayRef< const int > globalAtomIndices, ArrayRef< int > isAssigned)
	Checks whether interactions have been assigned for one function type. More...
static std::string	gmx::printMissingInteractionsMolblock (const MpiComm &mpiComm, const gmx_domdec_t &dd, const gmx_reverse_top_t &rt, const char *moltypename, const reverse_ilist_t &ril, const Range< int > &atomRange, const int numAtomsPerMolecule, const int numMolecules, const InteractionDefinitions &idef)
	Help print error output when interactions are missing in a molblock. More...
static void	gmx::printMissingInteractionsAtoms (const MDLogger &mdlog, const MpiComm &mpiComm, const gmx_domdec_t &dd, const gmx_mtop_t &mtop, const InteractionDefinitions &idef)
	Help print error output when interactions are missing.
static void	gmx::dd_print_missing_interactions (const MDLogger &mdlog, const MpiComm &mpiComm, const gmx_domdec_t &dd, const int numBondedInteractionsOverAllDomains, const int expectedNumGlobalBondedInteractions, const gmx_mtop_t &top_global, const gmx_localtop_t &top_local, ArrayRef< const RVec > x, const matrix box)
	Print error output when interactions are missing.
static int	gmx::computeExpectedNumGlobalBondedInteractions (const gmx_mtop_t &mtop, const DDBondedChecking ddBondedChecking, const bool useUpdateGroups)
	Compute the total bonded interaction count. More...