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< integrationStage >
	Propagator element. More...

Enumerations
enum	gmx::ScaleVelocities { PreStepOnly, PreStepAndPostStep }
	Which velocities the thermostat scales.
enum	gmx::IntegrationStage {   gmx::IntegrationStage::PositionsOnly, gmx::IntegrationStage::VelocitiesOnly, gmx::IntegrationStage::LeapFrog, gmx::IntegrationStage::VelocityVerletPositionsAndVelocities,   gmx::IntegrationStage::ScaleVelocities, gmx::IntegrationStage::ScalePositions, gmx::IntegrationStage::Count }
	The different integration types we know about. More...
enum	gmx::NumPositionScalingValues { gmx::NumPositionScalingValues::None, gmx::NumPositionScalingValues::Single, gmx::NumPositionScalingValues::Multiple, gmx::NumPositionScalingValues::Count }
	Sets the number of different position scaling values. 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::Anisotropic, Count }
	Describes the properties of the Parrinello-Rahman pressure scaling matrix. More...