def lfa_test_line_location(
A0=25e-9, #1.3e-8
P0=11.4e-9, #2.28e-8
D_A=2.6073971259391082e-11, #1e-10
D_P=1.507422684843226e-11, #1e-12,
D_PA=1.1843944324646026e-11,
ka1=1e6,
kd1=1e-3,
U=2.22e-4,
T=1800,
num_steps=600,
L=0.025,
C=0.000183,
r=0.00855,
width=0.006, # meters
PA_coef=0.8):
# Time stepping
#T = 1800.0 # final time
#num_steps = 1800 # number of time steps 500
dt = T / num_steps # time step size
# System parameters, constants
# concentration of analite on the sample pad (or chamber)
# concentration of detection probe on the sample pad (or chamber)
# total ligand concentration
# analyte diffusion coeficient from Stokes–Einstein equation
# probe diffusion coeficient from Stokes–Einstein equation
# association rate (1/Ms)
# dissociation rate (1/Ms)
# association rate (1/Ms)
# dissociation rate (1/Ms)
# association rate (1/Ms)
# dissociation rate (1/Ms)
# association rate (1/Ms)
# dissociation rate (1/Ms)
#L = 0.041 # juostelės ilgis
def quadratic(opt):
a = ka1
b = -(ka1 * A0 + ka1 * P0 + kd1)
c = ka1 * A0 * P0
D = b**2 - 4 * a * c
#opt = 0.90
PA1 = (-b + sqrt(D)) / (2 * a)
PA2 = (-b - sqrt(D)) / (2 * a)
if (PA1 and PA2) < (A0 or P0):
if PA1 > PA2:
return PA2 * opt
else:
return PA1 * opt
else:
print("Critical error")
return 0
PA_eq = quadratic(PA_coef)
max_PA = 0
x_opt = 0
# Create mesh
domain = Rectangle(Point(0, 0), Point(L, 0.006)) # 2.2, 0.41
# išsiaiškinti kaip veikia mesh funkcija (ar x ir y kryptimis same)
mesh = generate_mesh(domain, 32)
# Define function space for system of concentrations
P1 = FiniteElement("P", triangle, 2)
#element = MixedElement([P1, P1, P1, P1, P1, P1])
element = MixedElement([P1, P1, P1])
V = FunctionSpace(mesh, element)
# Define test functions
v_A, v_PA, v_P = TestFunctions(V)
# Define initial conditions
u_0 = Expression(('0', '0', '0'), degree=0)
u = Function(V)
u_n = project(u_0, V)
#u_n = Function(V)
u_A, u_PA, u_P = split(u)
u_nA, u_nPA, u_nP = split(u_n)
# Define expressions used in variational forms
k = Constant(dt)
A0 = Constant(A0)
P0 = Constant(P0)
ka1 = Constant(ka1)
kd1 = Constant(kd1)
D_A = Constant(D_A)
D_P = Constant(D_P)
L = Constant(L)
# 2e-4 fuild velocity, obtained from experimental data (m/s or ~0.2mm/s) 20s/4cm
U = Constant((U, 0))
C = Constant(C)
r = Constant(r)
U = Expression(('C*exp(-r*t)', '0'), degree=2, C=C, r=r, t=0)
# Define boundray conditions
u_D_A1 = Expression('(T-t)>0 ? A0 : 0', degree=0, t=0, T=T, A0=A0)
#u_D_PA1 = Expression('0', degree=0)
u_D_P1 = Expression('(T-t)>0 ? P0 : 0', degree=0, t=0, T=T, P0=P0)
#u_D_A1 = Expression('A0', degree=0, A0=A0)
#u_D_PA1 = Expression('3e-16', degree=0)
#u_D_P1 = Expression('P0', degree=0, P0=P0)
u_D_PA1 = Constant(0.0)
inflow = 'near(x[0], 0)' # boundary kai x = 0
inflow_2 = 'x[0] < DOLFIN_EPS'
bc_A1 = DirichletBC(V.sub(0), u_D_A1, inflow)
bc_PA1 = DirichletBC(V.sub(1), u_D_PA1, inflow)
bc_P1 = DirichletBC(V.sub(2), u_D_P1, inflow)
# i lista reikia boundary apjungti
bcs = [bc_A1, bc_P1, bc_PA1]
#bcs = [bc_A1, bc_P1]
F_PA = ka1 * u_A * u_P - kd1 * u_PA
F = ((u_A - u_nA) / k)*v_A*dx + D_A*dot(grad(u_A), grad(v_A))*dx + dot(U, grad(u_A))*v_A*dx \
+ ((u_PA - u_nPA) / k)*v_PA*dx + D_PA*dot(grad(u_PA), grad(v_PA))*dx + dot(U, grad(u_PA))*v_PA*dx \
+ ((u_P - u_nP) / k)*v_P*dx + D_P*dot(grad(u_P), grad(v_P))*dx + dot(U, grad(u_P))*v_P*dx \
- (-F_PA*v_A*dx + F_PA*v_PA*dx - F_PA*v_P*dx)
# Create VTK files for visualization output
#vtkfile_u_A = File('lfa_diffusion_reduction/u_A.pvd')
#vtkfile_u_PA = File('lfa_diffusion_reduction/u_PA.pvd')
#vtkfile_u_P = File('lfa_diffusion_reduction/u_P.pvd')
# Create progress bar
#progress = Progress('Time-stepping', num_steps)
pb = ProgressBar(0, num_steps, c='red')
# set_log_level(PROGRESS)
# Time-stepping
t = 0
# for n in range(num_steps):
for n in pb.range():
print(str(round(t / T * 100, 1)) + "%")
# Update boundaries
u_D_A1.t = t
u_D_P1.t = t
U.t = t
# Update current time
t += dt
vtkfile_u_PA = File('lfa_diffusion_reduction/u_PA.pvd')
# Solve variational problem for time step
solve(F == 0,
u,
bcs,
solver_parameters={
"newton_solver": {
"absolute_tolerance": 1e-20,
"relative_tolerance": 1e-20
}
})
# Save solution to file (VTK)
#_u_A, _u_PA, _u_P, _u_RA, _u_RPA, _u_R = u.split()
_u_A, _u_PA, _u_P = u.split()
#vtkfile_u_A << (_u_A, t)
vtkfile_u_PA << (_u_PA, t)
#vtkfile_u_P << (_u_P, t)
# Update previous solution
u_n.assign(u)
img = load("lfa_diffusion_reduction/u_PA000000.vtu")
p1, p2 = (0, 0.003, 0), (L, 0.003, 0)
pl = probeLine(img, p1, p2, res=5000).lineWidth(4)
xvals = pl.points()[:, 0]
yvals = pl.getPointArray()
max_PA = max(yvals)
if debug:
print(PA_eq)
print(max_PA)
print("")
if max_PA >= PA_eq:
print(
"PA complex concentration reached equilibrium, terminating simulation."
)
x_opt = xvals[yvals.argmax()]
#x_opt
return x_opt
def lfa_time_volume(
xL1=0.01064,
A0=25e-9,
P0=11.4e-9,
R0=8.61e-6, #1.7e-8 8.61e-6
D_A=2.6073971259391082e-11,
D_P=1.507422684843226e-11,
D_PA=1.1843944324646026e-11,
ka1=1e6,
kd1=1e-3,
ka2=1e6,
kd2=1e-3,
ka3=1e6,
kd3=1e-3,
ka4=1e6,
kd4=1e-3,
L=0.025,
T=1800,
num_steps=60,
U=2.22e-4,
thickness=0.000135,
width=0.0006,
RA_const=0,
C=0.000183,
r=0.00855):
# Time stepping
#T = 1800.0 # final time
#num_steps = 60 # number of time steps T/200 optimum num_steps
dt = T / num_steps # time step size
# System parameters, constants
# concentration of analite on the sample pad (or chamber)
# concentration of detection probe on the sample pad (or chamber)
# total ligand concentration
# analyte diffusion coeficient from Stokes–Einstein equation
# probe diffusion coeficient from Stokes–Einstein equation
# association rate (1/Ms)
# dissociation rate (1/Ms)
# association rate (1/Ms)
# dissociation rate (1/Ms)
# association rate (1/Ms)
# dissociation rate (1/Ms)
# association rate (1/Ms)
# dissociation rate (1/Ms)
#L = 0.041 # juostelės ilgis
#xL1 = L/2 # R ribos
#xL2 = 3*L/4 # R ribos
xL2 = xL1 + 0.004
#xL1 = 0.034276
#xL2 = 0.034276 + 0.003
RPA_signal = 0.8 * R0
#thickness = 0.000135
#width = 0.0005
velocity = U
test_line_location = xL1
#xL1 = 0.034276
#xL2 = xL1 + 0.005
# Create mesh
domain = Rectangle(Point(0, 0), Point(L, 0.006)) # 2.2, 0.41
# išsiaiškinti kaip veikia mesh funkcija (ar x ir y kryptimis same)
mesh = generate_mesh(domain, 32)
# Define function space for system of concentrations
P1 = FiniteElement("P", triangle, 2)
#element = MixedElement([P1, P1, P1, P1, P1, P1])
element = MixedElement([P1, P1, P1, P1, P1, P1])
V = FunctionSpace(mesh, element)
# Define boundary condition
#u_D = Expression('1 + x[0]*x[0] + 2*x[1]*x[1]', degree=2)
# Define test functions
v_A, v_PA, v_P, v_R, v_RA, v_RPA = TestFunctions(V)
#v_A, v_PA, v_P, v_RA, v_RPA, v_R = TestFunctions(V)
# Define functions for concentrations
# Define initial conditions
u_0 = Expression(
('0', '0', '0', 'x[0]>xL1 && x[0]<xL2 ? R0 : 0', '0', '0'),
degree=0,
R0=R0,
xL1=xL1,
xL2=xL2)
#u_0 = Expression(('0', '0', '0'), degree=0)
u = Function(V)
u_n = project(u_0, V)
#u_n = Function(V)
# Split system functions to access components
u_A, u_PA, u_P, u_R, u_RA, u_RPA = split(u)
u_nA, u_nPA, u_nP, u_nR, u_nRA, u_nRPA = split(u_n)
# Define expressions used in variational forms
k = Constant(dt)
A0 = Constant(A0)
P0 = Constant(P0)
R0 = Constant(R0)
ka1 = Constant(ka1)
kd1 = Constant(kd1)
ka2 = Constant(ka2)
kd2 = Constant(kd2)
ka3 = Constant(ka3)
kd3 = Constant(kd3)
ka4 = Constant(ka4)
kd4 = Constant(kd4)
D_A = Constant(D_A)
D_P = Constant(D_P)
L = Constant(L)
# fuild velocity, obtained from experimental data (m/s or ~0.2mm/s) 20s/4cm
U = Constant((2e-4, 0))
xL1 = Constant(xL1)
xL2 = Constant(xL2)
RA_const = Constant(RA_const)
C = Constant(C)
r = Constant(r)
U = Expression(('C*exp(-r*t)', '0'), degree=2, C=C, r=r, t=0)
# Define boundray conditions
u_D_A1 = Expression('(T-t)>0 ? A0 : 0', degree=0, t=0, T=1800, A0=A0)
#u_D_PA1 = Expression('0', degree=0)
u_D_P1 = Expression('(T-t)>0 ? P0 : 0', degree=0, t=0, T=1800, P0=P0)
u_D_PA1 = Constant(0.0)
inflow = 'near(x[0], 0)' # boundary kai x = 0
inflow_2 = 'x[0] < DOLFIN_EPS'
bc_A1 = DirichletBC(V.sub(0), u_D_A1, inflow)
bc_PA1 = DirichletBC(V.sub(1), u_D_PA1, inflow)
bc_P1 = DirichletBC(V.sub(2), u_D_P1, inflow)
bc_R1 = DirichletBC(V.sub(3), u_D_PA1, inflow)
bc_RA1 = DirichletBC(V.sub(4), u_D_PA1, inflow)
bc_RAP1 = DirichletBC(V.sub(5), u_D_PA1, inflow)
# outflow = 'near(x[0], L)' # boundary kai x = 1, mum reikėtų kai x = L, reikės dar parametra įvesti L=L
# boundary = 'near(x[0], 0)' # reikia funkcijos kuri paskytu ties kurio x ar y pasirenktu boundary
# walls = 'near(x[1], 0) || near(x[1], 1)' # boundary kai y = 0 ir kai y = 1
# Boundaries combined into a list
bcs = [bc_A1, bc_P1, bc_PA1, bc_R1, bc_RA1, bc_RAP1]
F_PA = ka1 * u_A * u_P - kd1 * u_PA
F_RA = RA_const * (ka2 * u_A * u_R - kd2 * u_RA - ka4 * u_RA * u_P +
kd4 * u_RPA)
F1_RPA = ka3 * u_PA * u_R - kd3 * u_RPA
F2_RPA = RA_const * (ka4 * u_RA * u_P - kd4 * u_RPA)
F_RPA = F1_RPA + F2_RPA
# F1_RPA padauginti is kokio nors n, kuris reiškia kiek plaukeliu turi analite ten kur PA lygtis tik ten
F = ((u_A - u_nA) / k)*v_A*dx + D_A*dot(grad(u_A), grad(v_A))*dx + dot(U, grad(u_A))*v_A*dx \
+ ((u_PA - u_nPA) / k)*v_PA*dx + D_P*dot(grad(u_PA), grad(v_PA))*dx + dot(U, grad(u_PA))*v_PA*dx \
+ ((u_P - u_nP) / k)*v_P*dx + D_P*dot(grad(u_P), grad(v_P))*dx + dot(U, grad(u_P))*v_P*dx \
+ ((u_R - u_nR) / k)*v_R*dx \
+ ((u_RA - u_nRA) / k)*v_RA*dx \
+ ((u_RPA - u_nRPA) / k)*v_RPA*dx \
- (-F_PA*v_A*dx - F_RA*v_A*dx
+ F_PA*v_PA*dx - F1_RPA*v_PA*dx
- F_PA*v_P*dx - F2_RPA*v_P*dx
- F_RA*v_R*dx - F1_RPA*v_R*dx
+ F_RA*v_RA*dx
+ F_RPA*v_RPA*dx)
# Create VTK files for visualization output
#vtkfile_u_A = File('lfa_time_volume/u_A.pvd')
#vtkfile_u_PA = File('lfa_time_volume/u_PA.pvd')
#vtkfile_u_P = File('lfa_time_volume/u_P.pvd')
#vtkfile_u_R = File('lfa_time_volume/u_R.pvd')
#vtkfile_u_RA = File('lfa_time_volume/u_RA.pvd')
#vtkfile_u_RPA = File('lfa_time_volume/u_RPA.pvd')
# Create progress bar
#progress = Progress('Time-stepping', num_steps)
pb = ProgressBar(0, num_steps, c='red')
# set_log_level(PROGRESS)
# Time-stepping
t = 0
# for n in range(num_steps):
#average_concentrations = []
time_points = []
RPA_concentrations = []
for n in pb.range():
print(str(round(t / T * 100, 1)) + "%")
# Update boundaries
u_D_A1.t = t
#u_D_PA1.t = t
u_D_P1.t = t
U.t = t
# Update current time
t += dt
#vtkfile_u_A = File('lfa_time_volume/u_A.pvd')
#vtkfile_u_PA = File('lfa_time_volume/u_PA.pvd')
#vtkfile_u_P = File('lfa_time_volume/u_P.pvd')
#vtkfile_u_R = File('lfa_time_volume/u_R.pvd')
#vtkfile_u_RA = File('lfa_time_volume/u_RA.pvd')
vtkfile_u_RPA = File('lfa_time_volume/u_RPA.pvd')
# Solve variational problem for time step
solve(F == 0,
u,
bcs,
solver_parameters={
"newton_solver": {
"absolute_tolerance": 1e-20,
"relative_tolerance": 1e-20
}
})
# Save solution to file (VTK)
#_u_A, _u_PA, _u_P, _u_RA, _u_RPA, _u_R = u.split()
_u_A, _u_PA, _u_P, _u_R, _u_RA, _u_RPA = u.split()
#vtkfile_u_A << (_u_A, t)
#vtkfile_u_PA << (_u_PA, t)
#vtkfile_u_P << (_u_P, t)
#vtkfile_u_R << (_u_R, t)
#vtkfile_u_RA << (_u_RA, t)
vtkfile_u_RPA << (_u_RPA, t)
# Update previous solution
u_n.assign(u)
img = load("lfa_time_volume/u_RPA000000.vtu")
p1, p2 = (xL1, 0.003, 0), (xL2, 0.003, 0)
pl = probeLine(img, p1, p2, res=500).lineWidth(4)
xvals = pl.points()[:, 0]
yvals = pl.getPointArray()
#average_concentration = sum(yvals) / len(yvals)
# average_concentrations.append(average_concentration)
max_concentration = max(yvals)
time_points.append(t)
RPA_concentrations.append(max_concentration)
#print(max_concentration)
#print(t)
#print(volume)
#if max_concentration >= RPA_signal:
#print("hey hey hey, stop it!")
#print(max_concentration)
#print(t)
#print(volume)
#return t,volume
#x_opt = xvals[yvals.argmax()]
# print(x_opt)
#break
# pb.print(t)
#plot()
# Update progress bar
#Progress('Time-stepping', t / T)
# Progress('Time-stepping')
# set_log_level(LogLevel.PROGRESS)
# progress+=1
# set_log_level(LogLevel.ERROR)
# Hold plot
# interactive()
RPA_opt = 0.9 * max(RPA_concentrations)
index_opt = min(range(len(RPA_concentrations)),
key=lambda i: abs(RPA_concentrations[i] - RPA_opt))
test_to_test_line = test_line_location / velocity
volume = (time_points[index_opt] -
test_to_test_line) * thickness * width * velocity * 1000000000
return index_opt, RPA_opt, RPA_concentrations[index_opt], time_points[
index_opt], volume
L3 = inner(u1, v) * dx - k * inner(grad(p1), v) * dx
# Assemble matrices
A1 = assemble(a1)
A2 = assemble(a2)
A3 = assemble(a3)
# Use amg preconditioner if available
prec = "amg" if has_krylov_solver_preconditioner("amg") else "default"
# Use nonzero guesses - essential for CG with non-symmetric BC
parameters['krylov_solver']['nonzero_initial_guess'] = True
# Time-stepping
pb = ProgressBar(0, T, dt, c='green')
for t in pb.range():
# Update pressure boundary condition
p_in.t = t
# Compute tentative velocity step
b1 = assemble(L1)
[bc.apply(A1, b1) for bc in bcu]
solve(A1, u1.vector(), b1, "bicgstab", "default")
# Pressure correction
b2 = assemble(L2)
[bc.apply(A2, b2) for bc in bcp]
[bc.apply(p1.vector()) for bc in bcp]
solve(A2, p1.vector(), b2, "bicgstab", prec)
F = ((u_1 - u_n1) / k)*v_1*dx + dot(w, grad(u_1))*v_1*dx \
+ eps*dot(grad(u_1), grad(v_1))*dx + K*u_1*u_2*v_1*dx \
+ ((u_2 - u_n2) / k)*v_2*dx + dot(w, grad(u_2))*v_2*dx \
+ eps*dot(grad(u_2), grad(v_2))*dx + K*u_1*u_2*v_2*dx \
+ ((u_3 - u_n3) / k)*v_3*dx + dot(w, grad(u_3))*v_3*dx \
+ eps*dot(grad(u_3), grad(v_3))*dx - K*u_1*u_2*v_3*dx + K*u_3*v_3*dx \
- f_1*v_1*dx - f_2*v_2*dx - f_3*v_3*dx
# Create time series for reading velocity data
timeseries_w = TimeSeries('navier_stokes_cylinder/velocity_series')
# Time-stepping
from vedo.dolfin import plot, ProgressBar
pb = ProgressBar(0, num_steps, c='red')
t = 0
for n in pb.range():
# Update current time
t += dt
# Read velocity from file
timeseries_w.retrieve(w.vector(), t)
# Solve variational problem for time step
solve(F == 0, u)
_u_1, _u_2, _u_3 = u.split()
# Update previous solution
u_n.assign(u)