computeglobalselement.h File Reference

#include "gromacs/mdlib/simulationsignal.h"
#include "gromacs/mdlib/vcm.h"
#include "energyelement.h"
#include "modularsimulatorinterfaces.h"
#include "statepropagatordata.h"
#include "topologyholder.h"

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Description

Declares the global reduction element for the modular simulator.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Classes
class	gmx::ComputeGlobalsElement< algorithm >
	Encapsulate the calls to compute_globals More...

Typedefs
typedef std::function< void()>	gmx::CheckBondedInteractionsCallback
	The function type allowing to request a check of the number of bonded interactions.
typedef std::unique_ptr < CheckBondedInteractionsCallback >	gmx::CheckBondedInteractionsCallbackPtr
	Pointer to the function type allowing to request a check of the number of bonded interactions.

Enumerations
enum	gmx::ComputeGlobalsAlgorithm { LeapFrog, VelocityVerletAtFullTimeStep, VelocityVerletAfterCoordinateUpdate }
	The different global reduction schemes we know about.