Gromacs  2020.3
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes
forceoutput.h File Reference
#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
+ Include dependency graph for forceoutput.h:

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...