Gromacs  2020.4
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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/timing/wallcycle.h"
#include "gromacs/utility/fatalerror.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.