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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

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...