def Task2c_i():
print("TASK : Task2c_i")
maxTime = 5
t, N, T = SetTime(maxTime, increments)
v0 = np.array([0, 0, 0])
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
MDPlot.plotAllEnergies(particles, t,
"Total Energy (Euler Cromer) 1.5 sigma",
"2ci_allEnergiesCromer095")
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([0.95, 0.0, 0.0]), v0, N,
constants.mass)
]
MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
MDPlot.plotAllEnergies(particles, t,
"Total Energy (Euler Cromer) 0.95 sigma",
"2ci_allEnergiesCromer15")
def Task2FasterCompare2():
print("TASK : Task2FasterCompare2")
maxTime = 0.7
t, N, T = SetTime(maxTime, increments)
v0 = np.array([0, 0, 0])
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
#particles = [MDParticle.Particle('left', 'Ar', np.array([0.0,0.0,0.0] ), v0, N, constants.mass)]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.velocityVerlet, particles, T, N)
#MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
MDPlot.plotAllEnergies(particles, t, "Test slow", "testSlow")
MDFileWriter.WriteXYZFile(particles, "twoparticlesVelVerSlow", N, 50)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
#particles = [MDParticle.Particle('left', 'Ar', np.array([0.0,0.0,0.0] ), v0, N, constants.mass)]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, T, N)
MDPlot.plotAllEnergies(particles, t, "Test fast", "testFast")
MDFileWriter.WriteXYZFile(particles, "twoparticlesVelVerFast", N, 50)
def Task3b_i():
print("TASK : Task3b_i")
maxTime = 5
t, N, T = SetTime(maxTime, increments)
v0 = np.array([0, 0, 0])
print("Verification by reproduction of the two atom simulation")
## Create particless
#createParticles(3, "AR", 1, particles, T, N)
# solveFaster(velocityVerletFast2, particles, T, N, constants.cutOffRange)
#WriteXYZFile(particles,"threeparticlesVelFast")
particles = [
MDParticle.Particle('left', 'Ar', np.array([0., 0., 0.]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
MDSolver.solve(MDSolver.velocityVerlet, particles, T, N)
#MDPlot.plotAllEnergies(particles, t, "Total Energy (Velocity Verlet) 1.5 sigma", "allEnergies15velocityVerlet15")
MDFileWriter.WriteXYZFile(particles, "twoparticlesVelVer15", N)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0., 0., 0.]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, T, N)
#MDPlot.plotAllEnergies(particles, t, "Total Energy (Velocity Verlet)(fast) 1.5 sigma", "allEnergies15velocityVerlet15fast")
MDFileWriter.WriteXYZFile(particles, "twoparticlesVelVer15Fast", N)
def Task2b_iv():
print("TASK : Task2b_iv")
maxTime = 5
t, N, T = SetTime(maxTime, increments)
v0 = np.array([0, 0, 0])
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([0.95, 0.0, 0.0]), v0, N,
constants.mass)
]
MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
MDPlot.plotDistanceBetween(t, "Distance, sig = 0.95", particles[0],
particles[1], "two-particle-distance-095")
def Task2b_i():
print("TASK : Task2b_i")
maxTime = 5
t, N, T = SetTime(maxTime, increments)
v0 = np.array([0, 0, 0])
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0., 0.]), v0, N,
constants.mass)
]
MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
def Task4a_ii():
print("TASK : Task4a_ii")
maxTime = 10
t, N, T = SetTime(maxTime, increments)
t_initial = 300
particles = MDGenerators.PopulateCreateCrystalStructure(
3, "Ar", 1.7, N, constants.mass, t_initial)
MDFileWriter.WriteFirstFrame(particles, "firstFrame", N)
#MDFunctions.MoveToCentreOfBox(particles)
#MDSolver.solveFaster(MDSolver.velocityVerletFast2, particles, maxTime, N)
MDSolver.solve(MDSolver.velocityVerlet, particles, maxTime, N,
constants.eps, constants.sig)
MDFileWriter.WriteXYZFile(particles, "checkthis_slow", N)
chartName = f"4a) ii Temp ({t_initial} K) (slow)"
MDPlot.plotTemperature(particles, t, N, chartName, "4a_ii")
def Task4a_iii():
print("TASK : Task4a_iii")
maxTime = 10
t_initial = 250
t, N, T = SetTime(maxTime, increments)
particles = MDGenerators.PopulateCreateCrystalStructure(
3, "Ar", 1.7, N, constants.mass, t_initial)
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.velocityVerlet, particles, maxTime, N,
constants.eps, constants.sig)
#temp = MDFunctions.ComputeTemperatureReduced(N-1, particles, constants.eps)
#print(f"AT time {maxTime} temperature is {temp} kelvin")
chartName = f"4a) iii Temp ({t_initial} K) (slow)"
MDPlot.plotTemperature(particles, t, N, chartName, "4a_iii_slow")
def Task2c_iv():
print("TASK : Task2c_iv")
maxTime = 5
t, N, T = SetTime(maxTime, increments)
v0 = np.array([0, 0, 0])
particles = [
MDParticle.Particle('left', 'Ar', np.array([0., 0., 0.]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.euler, particles, T, N)
MDPlot.plotAllEnergies(particles, t, "Total Energy (Euler) 1.5 sigma",
"2civ_allEnergiesEuler15")
MDFileWriter.WriteXYZFile(particles, "twoparticlesEuler15", N)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0., 0., 0.]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
MDPlot.plotAllEnergies(particles, t,
"Total Energy (Euler Cromer) 1.5 sigma",
"2civ_allEnergiesEulerCromer15")
MDFileWriter.WriteXYZFile(particles, "twoparticlesEulerCromer15", N)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0., 0., 0.]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([1.5, 0.0, 0.0]), v0, N,
constants.mass)
]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.velocityVerlet, particles, T, N)
MDPlot.plotAllEnergies(particles, t,
"Total Energy (Velocity Verlet) 1.5 sigma",
"2civ_allEnergiesVelocityVerlet15")
MDFileWriter.WriteXYZFile(particles, "twoparticlesVelVer15", N)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([0.95, 0.0, 0.0]), v0, N,
constants.mass)
]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.eulerCromer, particles, T, N)
MDPlot.plotAllEnergies(particles, t, "Total Energy (Euler) 0.95 sigma",
"2civ_allEnergiesEuler095")
MDFileWriter.WriteXYZFile(particles, "twoparticlesEuler095", N)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([0.95, 0.0, 0.0]), v0, N,
constants.mass)
]
MDFunctions.MoveToCentreOfBox(particles)
MDFileWriter.WriteXYZFile(particles, "twoparticlesEulerCromer095", N)
MDPlot.plotAllEnergies(particles, t,
"Total Energy (Euler Cromer) 0.95 sigma",
"2civ_allEnergiesEulerCromer095")
MDFileWriter.WriteXYZFile(particles, "twoparticlesEulerCromer095", N)
particles = [
MDParticle.Particle('left', 'Ar', np.array([0.0, 0.0, 0.0]), v0, N,
constants.mass),
MDParticle.Particle('right', 'Ar', np.array([0.95, 0.0, 0.0]), v0, N,
constants.mass)
]
MDFunctions.MoveToCentreOfBox(particles)
MDSolver.solve(MDSolver.velocityVerlet, particles, T, N)
MDPlot.plotAllEnergies(particles, t,
"Total Energy (Velocity Verlet) 0.95 sigma",
"2civ_allEnergiesVelocityVerlet095")
MDFileWriter.WriteXYZFile(particles, "twoparticlesVelVer095", N)
