Gromacs
2024.4
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#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
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.
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... | |