analysis

Documentation

Index

• func KineticEnergy(v r3.Vector, m float64) float64
• func NormaliseHistogram(dr, rho float64, bins, N, T, sample int, H []float64) (rdf, rad []float64)
• func PairwiseLennardJonesPotential(Ri, Rj r3.Vector, L float64) float64
• func PrepareHistogram(r_max, L, dr float64) (H []float64, bins int)
• func Temperature(V []r3.Vector, m float64, N int) float64
• func TotalEnergy(Rs, Vs []r3.Vector, L, M float64) (sum float64)
• func TotalKineticEnergy(V []r3.Vector, m float64) (sum float64)
• func TotalPotentialEnergy(Rs []r3.Vector, L float64) (sum float64)
• func UpdateHistogram(R []r3.Vector, r_max, L, dr float64, H []float64)

Functions

func KineticEnergy

func KineticEnergy(v r3.Vector, m float64) float64

KineticEnergy calculates the kinetic energy of a particle.

func NormaliseHistogram

func NormaliseHistogram(dr, rho float64, bins, N, T, sample int, H []float64) (rdf, rad []float64)

func PairwiseLennardJonesPotential

func PairwiseLennardJonesPotential(Ri, Rj r3.Vector, L float64) float64

PairwiseLennardJonesPotential calculates the Lennard Jones potential between two positions.

func PrepareHistogram

func PrepareHistogram(r_max, L, dr float64) (H []float64, bins int)

func Temperature

func Temperature(V []r3.Vector, m float64, N int) float64

Temperature calculates the temperature of the system from the average kinetic energy of the particles.

func TotalEnergy

func TotalEnergy(Rs, Vs []r3.Vector, L, M float64) (sum float64)

TotalEnergy calculates the total energy of the system.

func TotalKineticEnergy

func TotalKineticEnergy(V []r3.Vector, m float64) (sum float64)

TotalKineticEnergy calculates the kinetic energy of all particles in the system.

func TotalPotentialEnergy

func TotalPotentialEnergy(Rs []r3.Vector, L float64) (sum float64)

TotalPotentialEnergy calculates the potential energy of the system due to pairwise particle interactions.

func UpdateHistogram

func UpdateHistogram(R []r3.Vector, r_max, L, dr float64, H []float64)