propagator.cpp File Reference

#include "gmxpre.h"
#include "propagator.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/utility/vec.h"
#include "gromacs/utility/vectypes.h"
#include "modularsimulator.h"
#include "simulatoralgorithm.h"
#include "statepropagatordata.h"

Include dependency graph for propagator.cpp:

Description

Defines the propagator element for the modular simulator.

Author

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

Functions
template<NumVelocityScalingValues numStartVelocityScalingValues, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling, NumVelocityScalingValues numEndVelocityScalingValues>
static void	gmx::updateVelocities (int a, real dt, real lambdaStart, real lambdaEnd, const RVec *gmx_restrict invMassPerDim, RVec *gmx_restrict v, const RVec *gmx_restrict f, const RVec &diagPR, const Matrix3x3 &matrixPR)
	Update velocities. More...
static void	gmx::updatePositions (int a, real dt, const RVec *gmx_restrict x, RVec *gmx_restrict xprime, const RVec *gmx_restrict v)
	Update positions. More...
template<NumVelocityScalingValues numStartVelocityScalingValues>
static void	gmx::scaleVelocities (int a, real lambda, RVec *gmx_restrict v)
	Scale velocities. More...
template<NumPositionScalingValues numPositionScalingValues>
static void	gmx::scalePositions (int a, real lambda, RVec *gmx_restrict x)
	Scale positions. More...
template<ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling>
static bool	gmx::canTreatPRScalingMatrixAsDiagonal (const Matrix3x3 &matrixPR)
	Is the PR matrix diagonal?
template<IntegrationStage integrationStage>
constexpr bool	gmx::hasStartVelocityScaling ()
template<IntegrationStage integrationStage>
constexpr bool	gmx::hasEndVelocityScaling ()
template<IntegrationStage integrationStage>
constexpr bool	gmx::hasPositionScaling ()
template<IntegrationStage integrationStage>
constexpr bool	gmx::hasParrinelloRahmanScaling ()
template<IntegrationStage integrationStage>
static PropagatorConnection	gmx::getConnection (Propagator< integrationStage > *propagator, const PropagatorTag &propagatorTag)

Variables
constexpr EnumerationArray < IntegrationStage, const char * >	gmx::anonymous_namespace{propagator.cpp}::integrationStepNames