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 Task4b_ii():
print("TASK : Task4b_ii")
maxTime = 0.7
t, N, T = SetTime(maxTime, increments)
#particles = MDGenerators.PopulateCreateCrystalStructure(4, "Ar", 1.7, N, constants.mass, 190)
#MDFunctions.MoveToCentreOfBox(particles)
#MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, maxTime, N)
particles = MDFileWriter.ReadEverything("4b_ii_everything", N)
MDPlot.plotVelocityAutoCorrelation(particles, t, N, "4b) ii", True,
"4b_ii")
MDFileWriter.WriteXYZFile(particles, "4b_ii", N)
MDFileWriter.WriteLastFrame(particles, "4b_ii_lastFrame", N)
def Task4c_ii():
print("TASK : Task4c_ii")
maxTime = 0.7
t, N, T = SetTime(maxTime, increments)
particles = MDGenerators.PopulateCreateCrystalStructure(
6, "Ar", 1.7, N, constants.mass, 190)
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, maxTime, N)
MDPlot.plotMeanSquaredDisplacement(particles, t, N, constants.eps,
"4c) i - Mean squared displacement",
True, "4c_ii")
MDFileWriter.WriteXYZFile(particles, "4c_ii", N)
MDFileWriter.WriteLastFrame(particles, "4c_ii_lastFrame", N)
def Task4b_v():
print("TASK : Task4b_v")
maxTime = 0.7
t, N, T = SetTime(maxTime, increments)
particles = MDGenerators.PopulateCreateCrystalStructure(
4, "Ar", 1.7, N, constants.mass, 190)
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, maxTime, N)
MDPlot.plotVelocityAutoCorrelation(particles, t, N,
"4b) ii - Vel.Corr / Diff.coeff ",
"4b_v")
MDFileWriter.WriteXYZFile(particles, "4b_v", N)
MDFileWriter.WriteLastFrame(particles, "4b_v_lastFrame", N)
def Task4b_iii():
print("TASK : Task4b_iii")
beginTime = 0.7
maxTime = 1.5
t, N, T = SetTime(maxTime, increments, beginTime)
particles = MDFileWriter.ReadInitialConditions("4b_ii_lastFrame", N,
constants.mass)
#MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, maxTime, N)
MDPlot.plotVelocityAutoCorrelation(
particles, t, N, "4b) iii - Velocity autocorrelation plot", "4b_iii")
MDFileWriter.WriteXYZFile(particles, "4b_iii", N)
MDFileWriter.WriteLastFrame(particles, "4b_iii_lastFrame", N)