potential.h File Reference

#include <string>
#include <functional>
#include <cmath>

Go to the source code of this file.

Enumerations
enum class	PotentialType {   LennardJones , WCA , Yukawa , AthermalStar ,   Ideal }
	Enumeration of available potential types. More...

Functions
double	idealPotential ()
	Calculates the Ideal potential energy.
double	idealForceDotR ()
	Calculates the force between two ideal particles.
double	lennardJonesPotential (double r2)
	Calculates the Lennard-Jones potential energy.
double	lennardJonesForceDotR (double r2)
	Calculates the force between two particles using Lennard-Jones potential.
double	wcaPotential (double r2)
	Calculates the Weeks-Chandler-Andersen (WCA) potential energy.
double	wcaForceDotR (double r2)
	Calculates the force between two particles using WCA potential.
double	yukawaPotential (double r2)
	Calculates the Yukawa potential energy.
double	yukawaForceDotR (double r2)
	Calculates the force between two particles using Yukawa potential.
double	athermalStarPotential (double r2, float f_dependenat)
	Calculates the logarithmic potential energy.
double	athermalStarForceDotR (double r2, float f_dependant)
	Calculates the force between two star polymer cores.
PotentialType	selectPotentialType (const std::string &potentialName)
	Selects the potential type based on a string input.
double	computePairPotential (double r2, PotentialType potentialType, float f_prime)
	Returns the pair potential betwen two particles.
double	computePairForce (double r2, PotentialType potentialType, float f_prime)
	Returns the pair potential betwen two particles.

Enumeration Type Documentation

PotentialType

enum class PotentialType

strong

Enumeration of available potential types.

Enumerator
LennardJones	Lennard-Jones potential.
WCA	Weeks-Chandler-Andersen (WCA) potential.
Yukawa	Yukawa potential.
AthermalStar	potential between two cores of athermal star polymer.
Ideal	non interacting particls.

Function Documentation

athermalStarForceDotR()

double athermalStarForceDotR	(	double	r2,
		float	f_Dependant )

Calculates the force between two star polymer cores.

Parameters

r2	The squared distance between two particles.
f_dependant	star polymer functtionality dependant part.

Returns

The magnitude of the force between two star polymer.

Parameters

f_dependant	star polymer functtionality dependant part.
r2	The squared distance between two particles.

Returns

The magnitude of the force between two star polymer.

athermalStarPotential()

double athermalStarPotential	(	double	r2,
		float	f_dependant )

Calculates the logarithmic potential energy.

Parameters

r2	The squared distance between two particles.
f_dependant	star polymer functtionality dependant part.

Returns

The potential energy between two star polymer.

Parameters

f_dependant	star polymer functtionality dependant part.
r2	The squared distance between two particles.

Returns

The potential energy between two star polymer.

computePairForce()

double computePairForce	(	double	r2,
		PotentialType	potentialType,
		float	f_prime )

Returns the pair potential betwen two particles.

Parameters

r2	the squared distance between the two particles
type	The type of potential
f_prime	for the case of the ultrasoft potential.

Returns

The amount of force dot r.

computePairPotential()

double computePairPotential	(	double	r2,
		PotentialType	potentialType,
		float	f_prime )

Returns the pair potential betwen two particles.

Parameters

r2	the squared distance between the two particles
type	The type of potential
f_prime	for the case of the ultrasoft potential.

Returns

The amount of potential.

idealForceDotR()

double idealForceDotR

(

)

Calculates the force between two ideal particles.

Returns

zero!

idealPotential()

double idealPotential

(

)

Calculates the Ideal potential energy.

Returns

zero!

lennardJonesForceDotR()

double lennardJonesForceDotR

(

double

r2

)

Calculates the force between two particles using Lennard-Jones potential.

Parameters

r2	The squared distance between two particles.

Returns

The magnitude of the Lennard-Jones force between two particles.

lennardJonesPotential()

double lennardJonesPotential

(

double

r2

)

Calculates the Lennard-Jones potential energy.

Parameters

r2	The squared distance between two particles.

Returns

The Lennard-Jones potential energy between two particles.

selectPotentialType()

PotentialType selectPotentialType

(

const std::string &

potentialName

)

Selects the potential type based on a string input.

Parameters

potentialName

The name of the potential type as a string.

Returns

The corresponding PotentialType enum value.

wcaForceDotR()

double wcaForceDotR

(

double

r2

)

Calculates the force between two particles using WCA potential.

Parameters

r2	The squared distance between two particles.

Returns

The magnitude of the WCA force between two particles.

wcaPotential()

double wcaPotential

(

double

r2

)

Calculates the Weeks-Chandler-Andersen (WCA) potential energy.

The WCA potential is a truncated and shifted Lennard-Jones potential, ensuring purely repulsive interactions.

Parameters

r2	The squared distance between two particles.

Returns

The WCA potential energy between two particles.

Calculates the Weeks-Chandler-Andersen (WCA) potential energy.

Parameters

r2	The squared distance between two particles.

Returns

The WCA potential energy between two particles.

yukawaForceDotR()

double yukawaForceDotR

(

double

r2

)

Calculates the force between two particles using Yukawa potential.

Parameters

r2	The squared distance between two particles.

Returns

The magnitude of the Yukawa force between two particles.

yukawaPotential()

double yukawaPotential

(

double

r2

)

Calculates the Yukawa potential energy.

The Yukawa potential models screened Coulomb interactions, often used in plasma physics and colloidal interactions.

Parameters

r2	The squared distance between two particles.

Returns

The Yukawa potential energy between two particles.

Parameters

r2	The squared distance between two particles.

Returns

The Yukawa potential energy between two particles.