Faunus::pairpotential::PairMixer Class Reference

Exception for handling pair potential initialization. More...

#include <potentials_base.h>

Public Types
enum	CoefficientType { ANY, SIGMA, EPSILON }

Public Member Functions
	PairMixer (TExtractorFunc extractor, TCombinatorFunc combinator, TModifierFunc modifier=&modIdentity)
TPairMatrixPtr	createPairMatrix (const std::vector< AtomData > &atoms)
TPairMatrixPtr	createPairMatrix (const std::vector< AtomData > &atoms, const std::vector< CustomInteractionData > &interactions)

Static Public Member Functions
static TCombinatorFunc	getCombinator (CombinationRuleType combination_rule, CoefficientType coefficient=CoefficientType::ANY)
static constexpr double	combUndefined (double=0.0, double=0.0)
static double	combArithmetic (double a, double b)
static double	combGeometric (double a, double b)
static double	modIdentity (double x)
static double	modSquared (double x)

Detailed Description

Exception for handling pair potential initialization.

PairMixer creates a matrix of pair potential coefficients based on the atom properties and/or custom values using an arbitrary combination rule.

PairMixer holds three functions that are applied in order extractor → combinator → modifier to create a coefficient matrix for all possible interactions. The function createPairMatrix applies the functions on all atom type pairs, and optionally also on the list of custom pair parameters (not the combinator function).

Member Function Documentation

createPairMatrix() [1/2]

TPairMatrixPtr Faunus::pairpotential::PairMixer::createPairMatrix

(

const std::vector< AtomData > &

atoms

)

Returns

a square matrix of atoms.size()

createPairMatrix() [2/2]

TPairMatrixPtr Faunus::pairpotential::PairMixer::createPairMatrix	(	const std::vector< AtomData > &	atoms,
		const std::vector< CustomInteractionData > &	interactions
	)

Returns

a square matrix of atoms.size()

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

• src/potentials_base.h
• src/potentials.cpp