def Task4b_iv_avg():
print("TASK : Task4b_iv_avg")
maxTime = 0.7
t, N, T = SetTime(maxTime, increments)
vac = []
sampling = 5
for i in range(0, sampling):
particles = MDGenerators.PopulateCreateCrystalStructure(
4, "Ar", 1.7, N, constants.mass, 190)
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, maxTime,
N)
vag, diffu_coeff = MDFunctions.ComputeVelocityAutoCorrelation(
t, particles)
vac.append(vag)
avgVag = vac[0]
for i in range(0, sampling):
avgVag += vac[i]
avgVag[0] /= sampling
chartName = f"Avg Vel AUtocorrelation {sampling}"
MDPlot.plot([avgVag], t, N, chartName, ["vac"], "time (s)", "4biv_avg")
MDFileWriter.WriteXYZFile(particles, "4b_ii", N)
MDFileWriter.WriteLastFrame(particles, "4b_iiii_lastFrame", N)
def plotVelocityAutoCorrelation(particles,
t,
N,
chartName,
includeDiffusionCoefficientSubPlot=False,
filename="velocityAutoCorrelation"):
vac, diffusion_coefficcient = MDFunctions.ComputeVelocityAutoCorrelation(
t, particles)
t, timeUnits = MDFunctions.ArgonTimeToSeconds(t)
plt.subplot(1, 1, 1)
plt.title(f"{chartName} Velocity correlation")
plt.plot(t, vac, label=f'Velocity auto correlation')
plt.xlabel(f"time ({timeUnits})")
plt.ylabel('Vel. Autocorrelation')
plt.legend()
plt.savefig(f'{filename}_velcorr.jpg')
plt.show()
if includeDiffusionCoefficientSubPlot:
plt.subplot(2, 1, 1)
plt.title(f"{chartName} Diffusion Coefficient")
plt.plot(t, diffusion_coefficcient, label=f'Diffusion coefficient')
plt.xlabel('time(s)')
plt.ylabel('Diffusion coefficient')
plt.legend()
plt.savefig(f'{filename}_diffcoeff.jpg')
plt.show()