propagator.h File Reference

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

Include dependency graph for propagator.h:

This graph shows which files directly or indirectly include this file:

Description

Declares the propagator element for the modular simulator.

Author

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

Classes
class	gmx::Propagator< algorithm >
	Propagator element. More...

Typedefs
typedef std::function< void(Step)>	gmx::PropagatorCallback
	Generic callback to the propagator.
typedef std::unique_ptr < PropagatorCallback >	gmx::PropagatorCallbackPtr
	Pointer to generic callback to the propagator.

Enumerations
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...