propagator.cpp File Reference

#include "gmxpre.h"
#include "propagator.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.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 "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 ArrayRef< const RVec > invMassPerDim, rvec *gmx_restrict v, const rvec *gmx_restrict f, const RVec &diagPR, const Matrix3x3 &matrixPR)
	Update velocities.
static void	gmx::updatePositions (int a, real dt, const rvec *gmx_restrict x, rvec *gmx_restrict xprime, const rvec *gmx_restrict v)
	Update positions.
template<NumVelocityScalingValues numStartVelocityScalingValues>
static void	gmx::scaleVelocities (int a, real lambda, rvec *gmx_restrict v)
	Scale velocities.
template<NumPositionScalingValues numPositionScalingValues>
static void	gmx::scalePositions (int a, real lambda, rvec *gmx_restrict x)
	Scale positions.
template<ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling>
static bool	gmx::canTreatPRScalingMatrixAsDiagonal (const Matrix3x3 &matrixPR)
	Is the PR matrix diagonal?
	gmx::scalingStepPR_ (-1)
	gmx::mdAtoms_ (mdAtoms)
	gmx::wcycle_ (wcycle)
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 > gmx_unused *propagator, const PropagatorTag &propagatorTag)

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