propagator.h File Reference

#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
#include "modularsimulatorinterfaces.h"

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Description

Declares the propagator 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::Propagator< algorithm >
	Propagator element. More...

Enumerations
enum	gmx::RegisterWithThermostat { True, False }
	Whether built propagator should be registered with thermostat.
enum	gmx::RegisterWithBarostat { True, False }
	Whether built propagator should be registered with barostat.
enum	gmx::IntegrationStep {   PositionsOnly, VelocitiesOnly, LeapFrog, VelocityVerletPositionsAndVelocities,   Count }
	The different integration types we know about. More...
enum	gmx::NumVelocityScalingValues { gmx::NumVelocityScalingValues::None, gmx::NumVelocityScalingValues::Single, gmx::NumVelocityScalingValues::Multiple, Count }
	Sets the number of different velocity scaling values. More...
enum	gmx::ParrinelloRahmanVelocityScaling { gmx::ParrinelloRahmanVelocityScaling::No, gmx::ParrinelloRahmanVelocityScaling::Diagonal, gmx::ParrinelloRahmanVelocityScaling::Full, Count }
	Sets the type of Parrinello-Rahman pressure scaling. More...