forceoutput.h File Reference

#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"

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Description

This file contains the definition of a container for force and virial output.

Currently the only container defined here is one used in algorithms that provide their own virial tensor contribution. We can consider adding another containter for forces and shift forces.

Author

Berk Hess

Classes
class	gmx::ForceWithShiftForces
	Container for force and virial for algorithms that compute shift forces for virial calculation. More...
class	gmx::ForceWithVirial
	Container for force and virial for algorithms that provide their own virial tensor contribution. More...
class	gmx::ForceOutputs
	Force and virial output buffers for use in force computation. More...