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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"
+ Include dependency graph for computeglobalselement.h:

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.