ForceHelperBuffers Class Reference

#include <gromacs/mdtypes/forcerec.h>

Description

Helper force buffers for ForceOutputs.

This class stores intermediate force buffers that are used internally in the force calculation and which are reduced into the output force buffer passed to the force calculation.

Public Member Functions
	ForceHelperBuffers (bool haveDirectVirialContributions)
	Constructs helper buffers. More...
bool	haveDirectVirialContributions () const
	Returns whether we have a direct virial contribution force buffer.
gmx::ArrayRef< gmx::RVec >	forceBufferForDirectVirialContributions ()
	Returns the buffer for direct virial contributions.
gmx::ArrayRef< gmx::RVec >	shiftForces ()
	Returns the buffer for shift forces, size c_numShiftVectors.
void	resize (int numAtoms)
	Resizes the direct virial contribution buffer, when present.

Constructor & Destructor Documentation

ForceHelperBuffers::ForceHelperBuffers

(

bool

haveDirectVirialContributions

)

Constructs helper buffers.

When the forces that will be accumulated with help of these buffers have direct virial contributions, set the parameter to true, so an extra force buffer is available for these forces to enable correct virial computation.

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The documentation for this class was generated from the following files:

• src/gromacs/mdtypes/forcerec.h
• src/gromacs/mdlib/forcerec.cpp