Faunus::Energy::GroupPairing< TPolicy > Class Template Reference

Computes pair quantity difference for a systen perturbation. More...

#include <energy.h>

Public Member Functions
template<RequireEnergyAccumulator TAccumulator>
void	accumulate (TAccumulator &pair_accumulator, const Change &change)
	Computes pair quantity difference from changed particles. More...
	GroupPairing (Space &spc)
void	from_json (const json &j)
void	to_json (json &j) const
template<typename Accumulator >
void	group2group (Accumulator &pair_accumulator, const Space::GroupType &group1, const Space::GroupType &group2)

Protected Member Functions
template<RequireEnergyAccumulator TAccumulator>
void	accumulateGroup (TAccumulator &pair_accumulator, const Change &change)
	Computes pair quantity difference if only a single group has changed. More...
template<RequireEnergyAccumulator TAccumulator>
void	accumulateSpeciation (TAccumulator &pair_accumulator, const Change &change)
	Computes pair quantity difference if the number of particles has changed. More...

Detailed Description

template<typename TPolicy>
class Faunus::Energy::GroupPairing< TPolicy >

Computes pair quantity difference for a systen perturbation.

Such quantity can be energy using nonponded pair potential

Template Parameters

TPolicy

a pairing policy

Member Function Documentation

accumulate()

template<typename TPolicy >

template<RequireEnergyAccumulator TAccumulator>

void Faunus::Energy::GroupPairing< TPolicy >::accumulate ( TAccumulator &  pair_accumulator, const Change &  change  )

inline

Computes pair quantity difference from changed particles.

The internal energy contribution, i.e., the contribution from the intra group interactions, is added only if a single group is changed or if all changed.

Parameters

change
pair_accumulator	accumulator of interacting pairs of particles

accumulateGroup()

template<typename TPolicy >

template<RequireEnergyAccumulator TAccumulator>

void Faunus::Energy::GroupPairing< TPolicy >::accumulateGroup ( TAccumulator &  pair_accumulator, const Change &  change  )

inlineprotected

Computes pair quantity difference if only a single group has changed.

Template Parameters

TAccumulator

Parameters

pair_accumulator	accumulator of interacting pairs of particles
change

accumulateSpeciation()

template<typename TPolicy >

template<RequireEnergyAccumulator TAccumulator>

void Faunus::Energy::GroupPairing< TPolicy >::accumulateSpeciation ( TAccumulator &  pair_accumulator, const Change &  change  )

inlineprotected

Computes pair quantity difference if the number of particles has changed.

Particles have to be explicitly enumerated in the atom indices of the changed group. Implicit addition of atoms with a group is not supported yet. Note that we do not have to care about missing (removed) particles at all. They are taken into account in the original (old) space where they are present.

Parameters

pair_accumulator	accumulator of interacting pairs of particles
change

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

• src/energy.h