Gromacs
2024.4
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#include "gromacs/mdlib/simulationsignal.h"
#include "gromacs/mdlib/vcm.h"
#include "energydata.h"
#include "modularsimulatorinterfaces.h"
#include "statepropagatordata.h"
#include "topologyholder.h"
Declares the global reduction element for the modular simulator.
This header is only used within the modular simulator module
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. | |
Enumerations | |
enum | gmx::ComputeGlobalsAlgorithm { LeapFrog, VelocityVerlet } |
The different global reduction schemes we know about. | |