Gromacs  2024.1
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#include "gmxpre.h"
#include "gromacs/domdec/localtopologychecker.h"
#include <optional>
#include <string>
#include <vector>
#include "gromacs/domdec/domdec_internal.h"
#include "gromacs/domdec/options.h"
#include "gromacs/domdec/reversetopology.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdtypes/commrec.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/fatalerror.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/stringstream.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 int 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 t_commrec *cr, 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 t_commrec *cr, 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 t_commrec *cr, 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...