qmmm.cpp File Reference

#include "gmxpre.h"
#include "qmmm.h"
#include <cstdio>
#include <functional>
#include <memory>
#include <numeric>
#include "gromacs/applied_forces/qmmm/qmmmtypes.h"
#include "gromacs/domdec/localatomset.h"
#include "gromacs/domdec/localatomsetmanager.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/fileio/checkpoint.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/multidimarray.h"
#include "gromacs/mdlib/broadcaststructs.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/mdtypes/imdmodule.h"
#include "gromacs/mdtypes/imdoutputprovider.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/keyvaluetreebuilder.h"
#include "gromacs/utility/logger.h"
#include "qmmmforceprovider.h"
#include "qmmmoptions.h"

Include dependency graph for qmmm.cpp:

Description

Implements QMMM class that implements IMDModule interface.

Author

Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi

Christian Blau blau@.nosp@m.kth..nosp@m.se

Classes
class	gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup
	Helper class that holds simulation data and callback functions for simulation setup time notifications. More...
class	gmx::anonymous_namespace{qmmm.cpp}::QMMMOutputProvider
	Handle file output for QMMM simulations. empty implementation as QMMM does not use that. More...
class	gmx::anonymous_namespace{qmmm.cpp}::QMMM
	QMMM module. More...