def PopulateCreateCrystalStructure(n,
periodicCode,
distance,
N,
mass,
temperature=None):
print(
f"Computes {n}x{n}x{n} tetrahedral crystal lattice with cell size {distance}"
)
faceCenteredCubicLattice = np.array([
np.array([0, 0, 0]), # corner
np.array([0.5, 0.5, 0]), # floor
np.array([0.5, 0, 0.5]), # hither wall,
np.array([0, 0.5, 0.5]) # tither wall
])
particles = []
if temperature is not None:
v0 = MDFunctions.CreateRandomVelocityFromTemperature(
4 * n**3, temperature)
else:
v0 = np.array([[0., 0., 0.] for i in range(4 * n**3)]) # Velocity
index = 0
for i in range(n):
for j in range(n):
for k in range(n):
cellPos = np.array([i, j, k]) * distance
for lstr in faceCenteredCubicLattice:
particles.append(
MDParticle.Particle(f"{i}-{j}-{k}", periodicCode,
distance * lstr + cellPos,
v0[index], N, mass))
index += 1
print(f"Done popluating, created {index} particles")
density = mass * 4 / distance**3
print(f"Density of this structure is {density}")
return particles
def createParticles(count,
atomType,
avgDistanceSigma,
N,
mass,
temperature=None):
particles = []
x0 = [0, 0, 0]
if temperature is not None:
v0 = MDFunctions.CreateRandomVelocityFromTemperature(
count, temperature)
else:
v0 = np.array([[0., 0., 0.] for i in range(N)]) # Velocity
xPositions = MDFunctions.getPositionInBox(count)
# v0speedVector = MDFunctions.getRandomNormalizedDirection()
for i in range(0, count):
particle = MDParticle.Particle(i, atomType, xPositions[i], v0[i], N,
mass)
particles.append(particle)
return particles
