Dispatches a subscribed force through a non-owning type-erased view. More...

#include <ForceManager.h>

Public Member Functions
template<typename ForceType >
	ForceView (ForceType *inputForce)
	Constructs a view over a concrete force object.

bool	supportsPBC (const PBC pbc) const
	Reports whether the viewed force supports a periodic-boundary mode.

void	initialize (const int numAtoms, const std::vector< double > &boxDimensions)
	Initializes the viewed force for an atom count and periodic box.

void	clear (const bool calcEnergy=true, const bool calcVirial=true)
	Clears forces and requested output through the concrete interface.

void	calcForce (const float4 *xyzq, const bool calcEnergy, const bool calcVirial)
	Computes the viewed force for a device coordinate-charge array.

void	setBoxDimensions (const std::vector< double > &boxDimensions)
	Updates the viewed force's box dimensions.

std::shared_ptr< Force< long long int > >	getForce (void)
	Returns the viewed force's fixed-point force storage.

std::shared_ptr< CudaEnergyVirial >	getEnergyVirial (void) const
	Returns the viewed force's energy and virial storage.

bool	contributesVirial (void) const
	Reports whether the viewed force contributes a virial.

bool	requiresVirialCalculation (void) const

Detailed Description

Dispatches a subscribed force through a non-owning type-erased view.

ForceManager uses this helper to invoke a force implementation without requiring a common virtual base class. The view stores a raw pointer to the supplied object together with function pointers generated from ForceType. It does not own the force.

A force accepted by this view must provide:

static constexpr bool contributesVirial;
initialize(int, const std::vector<double> &);
clear();
calcForce(const float4 *, const bool, const bool);
setBoxDimensions(const std::vector<double> &);
getForce() returning std::shared_ptr<Force<long long int>>; and
getEnergyVirial() returning std::shared_ptr<CudaEnergyVirial>.

A force may additionally provide supportsPBC(PBC) returning a value convertible to bool. When the operation is absent, the view treats the forces as compatible with every valid PBC value.

Optional static constexpr bool computesVirial = true declares that calcForce() supplies the complete virial tensor. Such a force participates in aggregation but skips manager-side force conversion and reconstruction. The absent trait defaults to false, preserving existing force behavior.

Optional clear(const bool calcEnergy, const bool calcVirial) clears the forces and only requested energy/virial outputs. Without it, the original clear() is used.

ForceManager preserves the pointee lifetime while a force is subscribed by retaining a shared owner in its parallel subscription state.

Warning: A standalone ForceView does not validate or extend the pointee lifetime. Destroying or moving the pointee while the view remains in use leaves the view invalid.; This helper and the object it dispatches provide no internal synchronization for concurrent host access.

Constructor & Destructor Documentation

◆ ForceView()

template<typename ForceType >

ForceView::ForceView ( ForceType * inputForce )

inline

Constructs a view over a concrete force object.

The constructor captures ForceType's compile-time virial trait and creates dispatch functions for the required force interface. No data is copied from the force and no ownership is acquired.

Template Parameters

ForceType Concrete subscribed-force implementation satisfying the interface documented for ForceView.

Parameters

[in] inputForce Borrowed non-null pointer to the force. The pointee must remain alive and at the same address for every subsequent operation on this view.

Precondition: inputForce is non-null.; ForceType satisfies the required subscribed-force interface.

Member Function Documentation

◆ calcForce()

void ForceView::calcForce	(	const float4 *	xyzq,
		const bool	calcEnergy,
		const bool	calcVirial
	)

inline

Computes the viewed force for a device coordinate-charge array.

Parameters

[in]	xyzq	Borrowed device pointer to at least `numAtoms` `float4` records in `[x, y, z, charge]` order. Coordinates are in angstroms and charge is in elementary-charge units. The pointer must remain valid until the viewed force has completed its CUDA work.
[in]	calcEnergy	Whether to update the viewed force's energy state.
[in]	calcVirial	Whether to update the viewed force's virial state.

Precondition: The borrowed force pointer remains valid.; The force has been initialized for the supplied array.

Note: CUDA launch and synchronization behavior is defined by ForceType::calcForce().

◆ clear()

void ForceView::clear	(	const bool	calcEnergy = `true`,
		const bool	calcVirial = `true`
	)

inline

Clears forces and requested output through the concrete interface.

If selective clearing is supported, false flags preserve stale output. Otherwise this calls the original unconditional ForceType::clear(). Default arguments retain unconditional standalone clearing.

Precondition: The borrowed force pointer remains valid.

Note: CUDA stream and synchronization behavior is defined by the force.

◆ contributesVirial()

bool ForceView::contributesVirial ( void ) const

inline

Reports whether the viewed force contributes a virial.

Returns: The value of ForceType::contributesVirial captured when the view was constructed.

◆ getEnergyVirial()

std::shared_ptr< CudaEnergyVirial > ForceView::getEnergyVirial ( void ) const

inline

Returns the viewed force's energy and virial storage.

Returns: A copied shared owner of the CudaEnergyVirial object returned by ForceType::getEnergyVirial().

Precondition: The borrowed force pointer remains valid.

◆ getForce()

std::shared_ptr< Force< long long int > > ForceView::getForce ( void )

inline

Returns the viewed force's fixed-point force storage.

Returns: A copied shared owner of the Force<long long int> object returned by ForceType::getForce(). Its device array uses structure-of-arrays component layout with the object's reported stride.

Precondition: The borrowed force pointer remains valid.

◆ initialize()

void ForceView::initialize	(	const int	numAtoms,
		const std::vector< double > &	boxDimensions
	)

inline

Initializes the viewed force for an atom count and periodic box.

Parameters

[in]	numAtoms	Number of atoms represented by subsequent coordinate and force arrays.
[in]	boxDimensions	Three box lengths in `[x, y, z]` order, in angstroms.

Precondition: The borrowed force pointer remains valid.

Note: All validation, allocation, host-to-device transfer, and synchronization behavior is defined by ForceType::initialize().

◆ requiresVirialCalculation()

bool ForceView::requiresVirialCalculation ( void ) const

inline

Reports whether the manager must construct this force's virial.

◆ setBoxDimensions()

void ForceView::setBoxDimensions ( const std::vector< double > & boxDimensions )

inline

Updates the viewed force's box dimensions.

Parameters

[in] boxDimensions Three box lengths in [x, y, z] order, in angstroms.

Precondition: The borrowed force pointer remains valid.

Note: Validation, transfer, and synchronization behavior is defined by ForceType::setBoxDimensions().

◆ supportsPBC()

bool ForceView::supportsPBC ( const PBC pbc ) const

inline

Reports whether the viewed force supports a periodic-boundary mode.

Parameters

[in] pbc Periodic-boundary mode proposed by ForceManager.

Returns: The value returned by ForceType::supportsPBC(pbc) when that expression is well-formed and convertible to bool; otherwise true.

Precondition: The borrowed force pointer remains valid.

Note: ForceManager separately validates that pbc is a named PBC enumerator.

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ForceView()

Member Function Documentation

◆ calcForce()

◆ clear()

◆ contributesVirial()

◆ getEnergyVirial()

◆ getForce()

◆ initialize()

◆ requiresVirialCalculation()

◆ setBoxDimensions()

◆ supportsPBC()