Description

Container for force and virial for algorithms that provide their own virial tensor contribution.

Public Member Functions
	ForceWithVirial (const ArrayRef< RVec > &force, const bool computeVirial)
	Constructor. More...

gmx::ArrayRef< RVec >	force ()
	Returns the force buffer.

void	addVirialContribution (const matrix virial)
	Adds a virial contribution. More...

void	addVirialContribution (const RVec virial)
	Adds a virial diagonal contribution. More...

const matrix &	getVirial () const
	Returns the accumulated virial contributions.

Public Attributes
const ArrayRef< RVec >	force_
	Force accumulation buffer reference.

const bool	computeVirial_
	True when algorithms are required to provide their virial contribution (for the current force evaluation)

Constructor & Destructor Documentation

gmx::ForceWithVirial::ForceWithVirial	(	const ArrayRef< RVec > &	force,
		const bool	computeVirial
	)

inline

Constructor.

Parameters

[in]	force	A force buffer that will be used for storing forces
[in]	computeVirial	True when algorithms are required to provide their virial contribution (for the current force evaluation)

void gmx::ForceWithVirial::addVirialContribution ( const matrix virial )

inline

Adds a virial contribution.

Note: Can be called with computeVirial=false.; It is recommended to accumulate the virial contributions of a module internally before calling this method, as that will reduce rounding errors.

Parameters

[in] virial The virial contribution to add

void gmx::ForceWithVirial::addVirialContribution ( const RVec virial )

inline

Adds a virial diagonal contribution.

Note: Can be called with computeVirial=false.; It is recommended to accumulate the virial contributions of a module internally before calling this method, as that will reduce rounding errors.

Parameters

[in] virial The virial contribution to add

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