energydata.h File Reference

#include "gromacs/mdtypes/state.h"
#include "modularsimulatorinterfaces.h"

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Description

Declares the energy element for the modular simulator.

Author

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

This header is only used within the modular simulator module

Classes
class	gmx::EnergyData
	Data class managing energies. More...
class	gmx::EnergyData::Element
	Element for EnergyData. More...

Typedefs
using	gmx::EnergyContribution = std::function< real(Step, Time)>
	Function type for elements contributing energy.