Ion-Ion Ewald using periodic boundary conditions (PBC) More...

#include <energy.h>

Inheritance diagram for Faunus::Energy::PolicyIonIon:

Collaboration diagram for Faunus::Energy::PolicyIonIon:

Public Member Functions
void	updateBox (EwaldData &d, const Point &box) const override
	Resize k-vectors according to current variables and box length.

void	updateComplex (EwaldData &data, const Space::GroupVector &groups) const override

void	updateComplex (EwaldData &d, const Change &change, const Space::GroupVector &groups, const Space::GroupVector &oldgroups) const override
	Update subset of k vectors. Require `old` pointer.

double	selfEnergy (const EwaldData &d, Change &change, Space::GroupVector &groups) override
	Self energy contribution due to a change.

double	surfaceEnergy (const EwaldData &data, const Change &change, const Space::GroupVector &groups) override

double	reciprocalEnergy (const EwaldData &d) override
	Updates the reciprocal space terms 'Q^q' and 'A_k'. More...

Additional Inherited Members
Static Public Member Functions inherited from Faunus::Energy::EwaldPolicyBase
static auto	mapGroupsToEigen (Space::GroupVector &groups)
	Represent charges and positions using an Eigen facade (Map) More...

static auto	mapGroupsToEigen (const Space::GroupVector &groups)

static std::unique_ptr< EwaldPolicyBase >	makePolicy (EwaldData::Policies)
	Policy factory.

Public Attributes inherited from Faunus::Energy::EwaldPolicyBase
std::string	cite
	Optional reference, preferably DOI, to further information.