propagator.cpp File Reference

#include "gmxpre.h"
#include "propagator.h"
#include "gromacs/utility.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 "gromacs/utility/fatalerror.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 numVelocityScalingValues, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling>
static void	gmx::updateVelocities (int a, real dt, real lambda, const rvec *__restrict invMassPerDim, rvec *__restrict v, const rvec *__restrict f, const rvec diagPR, const matrix matrixPR)
	Update velocities.
static void	gmx::updatePositions (int a, real dt, const rvec *__restrict x, rvec *__restrict xprime, const rvec *__restrict v)
	Update positions.
template<ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling>
static bool	gmx::diagonalizePRMatrix (matrix matrixPR, rvec diagPR)
	Helper function diagonalizing the PR matrix if possible.
	gmx::scalingStepPR_ (-1)
	gmx::mdAtoms_ (mdAtoms)
	gmx::wcycle_ (wcycle)