ATMPotential.h File Reference

#include <tuple>
#include "autopas/utils/ArrayMath.h"
#include "autopas/utils/ConstexprMath.h"

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Functions
constexpr double	calculateATMPotential (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the potential energy between particles i, j and k using the Axilrod Teller Muto potential.
constexpr std::array< std::array< double, 3 >, 3 >	calculateATMForce (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the forces exerted on three particles using the Axilrod-Teller-Muto potential.
constexpr std::array< std::array< double, 3 >, 3 >	calculateATMVirials (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the virial between three particles i,j,k from the Axilrod-Teller-Muto potential.
constexpr double	calculateATMVirialTotal (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the sum of all components of the virial between particle i, j, k using the Axilrod-Teller-Muto potential.
constexpr std::array< double, 3 >	calculateATMVirialTotalPerParticle (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Returns the sum of all components of the virial for each particle i, j, k individually using the Axilrod-Teller-Muto potential.

Detailed Description

Author

muehlhaeusser

Date

29.08.23

A simple reference implementation of the axilrod teller muto potential to calculate expected forces

Function Documentation

calculateATMForce()

constexpr std::array< std::array< double, 3 >, 3 > calculateATMForce ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the forces exerted on three particles using the Axilrod-Teller-Muto potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller-Muto Factor

Returns

The forces exerted on particle i, particle j, particle k

calculateATMPotential()

constexpr double calculateATMPotential ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the potential energy between particles i, j and k using the Axilrod Teller Muto potential.

Here we use the original formula with trigonometric functions.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	nu value for particles

Returns

potential energy

calculateATMVirials()

constexpr std::array< std::array< double, 3 >, 3 > calculateATMVirials ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the virial between three particles i,j,k from the Axilrod-Teller-Muto potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller-Muto Factor

Returns

virial

calculateATMVirialTotal()

constexpr double calculateATMVirialTotal ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the sum of all components of the virial between particle i, j, k using the Axilrod-Teller-Muto potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller-Muto Factor

Returns

sum of all three components of the virial vector

calculateATMVirialTotalPerParticle()

constexpr std::array< double, 3 > calculateATMVirialTotalPerParticle ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Returns the sum of all components of the virial for each particle i, j, k individually using the Axilrod-Teller-Muto potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller-Muto Factor

Returns

sum of all three components of the virial vector