Base class for Ewald k-space updates policies. More...

#include <energy.h>

Inheritance diagram for Faunus::Energy::EwaldPolicyBase:

Public Member Functions
virtual void	updateBox (EwaldData &, const Point &) const =0
	Prepare k-vectors according to given box vector.

virtual void	updateComplex (EwaldData &d, const Space::GroupVector &groups) const =0
	Update all k vectors.

virtual void	updateComplex (EwaldData &d, const Change &change, const Space::GroupVector &groups, const Space::GroupVector &oldgroups) const =0
	Update subset of k vectors. Require `old` pointer.

virtual double	selfEnergy (const EwaldData &d, Change &change, Space::GroupVector &groups)=0
	Self energy contribution due to a change.

virtual double	surfaceEnergy (const EwaldData &d, const Change &change, const Space::GroupVector &groups)=0
	Surface energy contribution due to a change.

virtual double	reciprocalEnergy (const EwaldData &d)=0
	Total reciprocal energy.

Static Public Member Functions
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
std::string	cite
	Optional reference, preferably DOI, to further information.

Detailed Description

Base class for Ewald k-space updates policies.

Member Function Documentation

static auto Faunus::Energy::EwaldPolicyBase::mapGroupsToEigen ( Space::GroupVector & groups )

inlinestatic

Represent charges and positions using an Eigen facade (Map)

Requires that all groups are fully active, i.e. does not work for GCMC.

Parameters

groups Vector of groups to represent

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