def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_point1(self):
"""Check the operation of the compile_2nd_matrix_pseudo_ellipse_free_rotor() function."""
# The simulated out of frame free rotor pseudo-ellipse 2nd degree frame order matrix (1e6 ensembles).
real = array(
[[ 0.3428, -0.0193, 0.0389, -0.0193, 0.3137, -0.0194, 0.0389, -0.0194, 0.3435],
[ -0.0225, 0.2313, 0.0034, -0.1413, 0.0449, 0.2309, -0.1830, -0.1412, -0.0224],
[ 0.0417, 0.0091, 0.2142, -0.1767, -0.0838, 0.0092, 0.1211, -0.1770, 0.0421],
[ -0.0225, -0.1413, -0.1830, 0.2313, 0.0449, -0.1412, 0.0034, 0.2309, -0.0224],
[ 0.3124, 0.0418, -0.0840, 0.0418, 0.3758, 0.0418, -0.0840, 0.0418, 0.3118],
[ -0.0193, 0.2251, 0.0151, -0.1476, 0.0389, 0.2251, -0.1706, -0.1468, -0.0196],
[ 0.0417, -0.1767, 0.1211, 0.0091, -0.0838, -0.1770, 0.2142, 0.0092, 0.0421],
[ -0.0193, -0.1476, -0.1706, 0.2251, 0.0389, -0.1468, 0.0151, 0.2251, -0.0196],
[ 0.3448, -0.0225, 0.0450, -0.0225, 0.3104, -0.0224, 0.0450, -0.0224, 0.3447]], float64)
# Init.
x = pi/4.0
y = 50.0 / 360.0 * 2.0 * pi
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(self.out_of_frame_alpha, self.out_of_frame_beta, self.out_of_frame_gamma)
# Calculate the matrix.
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, x, y)
# Print out.
print_frame_order_2nd_degree(real, "real")
print_frame_order_2nd_degree(f2, "calculated")
print_frame_order_2nd_degree(real-f2, "difference")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assert_(abs(f2[i, j] - real[i, j]) < 1e-3)
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_point2(self):
"""Check the operation of the compile_2nd_matrix_pseudo_ellipse_free_rotor() function."""
# The simulated out of frame free rotor pseudo-ellipse 2nd degree frame order matrix (1e6 ensembles).
real = array(
[[ 0.3251, 0.0163, -0.0324, 0.0163, 0.3493, 0.0164, -0.0324, 0.0164, 0.3256],
[ -0.0248, 0.1481, -0.0480, -0.0500, 0.0492, 0.1475, -0.1472, -0.0500, -0.0244],
[ 0.0079, 0.0328, 0.0572, -0.0661, -0.0163, 0.0331, 0.0074, -0.0662, 0.0084],
[ -0.0248, -0.0500, -0.1472, 0.1481, 0.0492, -0.0500, -0.0480, 0.1475, -0.0244],
[ 0.3289, 0.0081, -0.0167, 0.0081, 0.3426, 0.0080, -0.0167, 0.0080, 0.3285],
[ 0.0163, 0.0669, 0.1139, -0.1322, -0.0324, 0.0662, 0.0157, -0.1307, 0.0161],
[ 0.0079, -0.0661, 0.0074, 0.0328, -0.0163, -0.0662, 0.0572, 0.0331, 0.0084],
[ 0.0163, -0.1322, 0.0157, 0.0669, -0.0324, -0.1307, 0.1139, 0.0662, 0.0161],
[ 0.3459, -0.0245, 0.0491, -0.0245, 0.3081, -0.0244, 0.0491, -0.0244, 0.3460]], float64)
# Init.
x = pi / 4.0
y = 150.0 / 360.0 * 2.0 * pi
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(self.out_of_frame_alpha, self.out_of_frame_beta, self.out_of_frame_gamma)
# Calculate the matrix.
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, x, y)
# Print out.
print_frame_order_2nd_degree(real, "real")
print_frame_order_2nd_degree(f2, "calculated")
print_frame_order_2nd_degree(real-f2, "difference")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assert_(abs(f2[i, j] - real[i, j]) < 1e-2)
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_point2(self):
"""Check the operation of the compile_2nd_matrix_pseudo_ellipse_free_rotor() function."""
# The simulated out of frame free rotor pseudo-ellipse 2nd degree frame order matrix (1e6 ensembles).
real = array(
[[ 0.3251, 0.0163, -0.0324, 0.0163, 0.3493, 0.0164, -0.0324, 0.0164, 0.3256],
[ -0.0248, 0.1481, -0.0480, -0.0500, 0.0492, 0.1475, -0.1472, -0.0500, -0.0244],
[ 0.0079, 0.0328, 0.0572, -0.0661, -0.0163, 0.0331, 0.0074, -0.0662, 0.0084],
[ -0.0248, -0.0500, -0.1472, 0.1481, 0.0492, -0.0500, -0.0480, 0.1475, -0.0244],
[ 0.3289, 0.0081, -0.0167, 0.0081, 0.3426, 0.0080, -0.0167, 0.0080, 0.3285],
[ 0.0163, 0.0669, 0.1139, -0.1322, -0.0324, 0.0662, 0.0157, -0.1307, 0.0161],
[ 0.0079, -0.0661, 0.0074, 0.0328, -0.0163, -0.0662, 0.0572, 0.0331, 0.0084],
[ 0.0163, -0.1322, 0.0157, 0.0669, -0.0324, -0.1307, 0.1139, 0.0662, 0.0161],
[ 0.3459, -0.0245, 0.0491, -0.0245, 0.3081, -0.0244, 0.0491, -0.0244, 0.3460]], float64)
# Init.
x = pi / 4.0
y = 150.0 / 360.0 * 2.0 * pi
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(self.out_of_frame_alpha, self.out_of_frame_beta, self.out_of_frame_gamma)
# Calculate the matrix.
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, x, y)
# Print out.
print_frame_order_2nd_degree(real, "real")
print_frame_order_2nd_degree(f2, "calculated")
print_frame_order_2nd_degree(real-f2, "difference")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assert_(abs(f2[i, j] - real[i, j]) < 1e-2)
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_point1(self):
"""Check the operation of the compile_2nd_matrix_pseudo_ellipse_free_rotor() function."""
# The simulated out of frame free rotor pseudo-ellipse 2nd degree frame order matrix (1e6 ensembles).
real = array(
[[ 0.3428, -0.0193, 0.0389, -0.0193, 0.3137, -0.0194, 0.0389, -0.0194, 0.3435],
[ -0.0225, 0.2313, 0.0034, -0.1413, 0.0449, 0.2309, -0.1830, -0.1412, -0.0224],
[ 0.0417, 0.0091, 0.2142, -0.1767, -0.0838, 0.0092, 0.1211, -0.1770, 0.0421],
[ -0.0225, -0.1413, -0.1830, 0.2313, 0.0449, -0.1412, 0.0034, 0.2309, -0.0224],
[ 0.3124, 0.0418, -0.0840, 0.0418, 0.3758, 0.0418, -0.0840, 0.0418, 0.3118],
[ -0.0193, 0.2251, 0.0151, -0.1476, 0.0389, 0.2251, -0.1706, -0.1468, -0.0196],
[ 0.0417, -0.1767, 0.1211, 0.0091, -0.0838, -0.1770, 0.2142, 0.0092, 0.0421],
[ -0.0193, -0.1476, -0.1706, 0.2251, 0.0389, -0.1468, 0.0151, 0.2251, -0.0196],
[ 0.3448, -0.0225, 0.0450, -0.0225, 0.3104, -0.0224, 0.0450, -0.0224, 0.3447]], float64)
# Init.
x = pi/4.0
y = 50.0 / 360.0 * 2.0 * pi
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(self.out_of_frame_alpha, self.out_of_frame_beta, self.out_of_frame_gamma)
# Calculate the matrix.
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, x, y)
# Print out.
print_frame_order_2nd_degree(real, "real")
print_frame_order_2nd_degree(f2, "calculated")
print_frame_order_2nd_degree(real-f2, "difference")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assert_(abs(f2[i, j] - real[i, j]) < 1e-3)
def fixme_test_compile_2nd_matrix_pseudo_ellipse_free_rotor_order(self):
"""Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can return the identity matrix for order."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(0.0, 0.0, 0.0)
# Calculate the frame order matrix.
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, 1e-10, 1e-10)
# Print outs.
print_frame_order_2nd_degree(self.I_order_free_rotor, "Free rotor identity for order")
print_frame_order_2nd_degree(f2, "Compiled frame order")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assertAlmostEqual(f2[i, j], self.I_order_free_rotor[i, j])
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_half_cone_90_y(self):
"""Check if compile_2nd_matrix_pseudo_ellipse() can return the matrix for a half cone rotated 90 degrees about y."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(pi, pi/2.0, pi)
# Calculate the frame order matrix (rotated about z by 2pi).
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, pi/2.0, pi/2.0)
# Print outs.
print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone frame order matrix")
print_frame_order_2nd_degree(f2, "Compiled frame order")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assertAlmostEqual(f2[i, j], self.f2_half_cone_90_y[i, j])
def fixme_test_compile_2nd_matrix_pseudo_ellipse_free_rotor_order(self):
"""Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can return the identity matrix for order."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(0.0, 0.0, 0.0)
# Calculate the frame order matrix.
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, 1e-10, 1e-10)
# Print outs.
print_frame_order_2nd_degree(self.I_order_free_rotor, "Free rotor identity for order")
print_frame_order_2nd_degree(f2, "Compiled frame order")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assertAlmostEqual(f2[i, j], self.I_order_free_rotor[i, j])
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_half_cone_90_y(self):
"""Check if compile_2nd_matrix_pseudo_ellipse() can return the matrix for a half cone rotated 90 degrees about y."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_full(pi, pi/2.0, pi)
# Calculate the frame order matrix (rotated about z by 2pi).
f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen, pi/2.0, pi/2.0)
# Print outs.
print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone frame order matrix")
print_frame_order_2nd_degree(f2, "Compiled frame order")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assertAlmostEqual(f2[i, j], self.f2_half_cone_90_y[i, j])
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_restriction_test(self):
"""Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can approximate compile_2nd_matrix_iso_cone_free_rotor()."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen_a = self.calc_Rx2_eigen_full(0.0, 0.0, 0.0)
Rx2_eigen_b = self.calc_Rx2_eigen_axis(0.0, 1.0)
# Calculate the frame order matrix.
f2a = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen_a, pi/4.6, pi/4.6)
f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen_b, pi/4.6)
# Print outs.
print_frame_order_2nd_degree(f2a, "Free rotor pseudo-ellipse frame order")
print_frame_order_2nd_degree(f2b, "Free rotor isotropic cone frame order")
print_frame_order_2nd_degree(f2b-f2a, "difference")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assertAlmostEqual(f2a[i, j], f2b[i, j])
def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_restriction_test(self):
"""Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can approximate compile_2nd_matrix_iso_cone_free_rotor()."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen_a = self.calc_Rx2_eigen_full(0.0, 0.0, 0.0)
Rx2_eigen_b = self.calc_Rx2_eigen_axis(0.0, 1.0)
# Calculate the frame order matrix.
f2a = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp, Rx2_eigen_a, pi/4.6, pi/4.6)
f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen_b, pi/4.6)
# Print outs.
print_frame_order_2nd_degree(f2a, "Free rotor pseudo-ellipse frame order")
print_frame_order_2nd_degree(f2b, "Free rotor isotropic cone frame order")
print_frame_order_2nd_degree(f2b-f2a, "difference")
# Check the values.
for i in range(9):
for j in range(9):
print("Element %s, %s." % (i, j))
self.assertAlmostEqual(f2a[i, j], f2b[i, j])
def __init__(self):
"""Calculate the frame order at infinity.
This is when the starting positions are random.
"""
# Loop over the models.
for model_index in range(len(MODELS)):
# Aliases.
model = MODELS[model_index]
model_text = MODEL_TEXT[model_index]
# Loop over the tags.
for tag in TAGS:
# Set up the variables to loop over.
if model in ['rotor', 'free_rotor']:
vars = ['Z']
elif model in ['iso_cone_free_rotor', 'iso_cone_torsionless']:
vars = ['X']
elif model in ['iso_cone']:
vars = ['X', 'Z']
elif model in ['double_rotor', 'pseudo-ellipse_free_rotor', 'pseudo-ellipse_torsionless']:
vars = ['X', 'Y']
elif model in ['pseudo-ellipse']:
vars = ['X', 'Y', 'Z']
else:
raise RelaxError("Unknown model '%s'." % model)
# Loop over the variables.
for var in vars:
# The file name.
file_name = '_%s_%s_theta_%s_calc.agr' % (model, tag, lower(var))
print("Creating the '*%s' files." % file_name)
# Set up the eigenframe.
self.setup_eigenframe(tag=tag)
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = kron_prod(self.eigenframe, self.eigenframe)
# Set the initial storage structures.
self.init_storage()
# Loop over the angle incs.
for i in range(INC+1):
# Get the angle for the increment.
theta = self.get_angle(i-1, model=model, var=var)
# Vary X.
if var == 'X':
theta_x = theta
theta_y = THETA_Y
theta_z = THETA_Z
# Vary Y.
elif var == 'Y':
theta_x = THETA_X
theta_y = theta
theta_z = THETA_Z
# Vary Z.
elif var == 'Z':
theta_x = THETA_X
theta_y = THETA_Y
theta_z = theta
# Calculate the frame order matrices.
if model == 'rotor':
self.first_frame_order[i] = rotor.compile_1st_matrix_rotor(self.first_frame_order[i], self.eigenframe, theta_z)
self.second_frame_order[i] = rotor.compile_2nd_matrix_rotor(self.second_frame_order[i], Rx2_eigen, theta_z)
elif model == 'free_rotor':
self.first_frame_order[i] = free_rotor.compile_1st_matrix_free_rotor(self.first_frame_order[i], self.eigenframe)
self.second_frame_order[i] = free_rotor.compile_2nd_matrix_free_rotor(self.second_frame_order[i], Rx2_eigen)
elif model == 'iso_cone':
self.first_frame_order[i] = iso_cone.compile_1st_matrix_iso_cone(self.first_frame_order[i], self.eigenframe, theta_x, theta_z)
self.second_frame_order[i] = iso_cone.compile_2nd_matrix_iso_cone(self.second_frame_order[i], Rx2_eigen, theta_x, theta_z)
elif model == 'iso_cone_free_rotor':
self.first_frame_order[i] = iso_cone_free_rotor.compile_1st_matrix_iso_cone_free_rotor(self.first_frame_order[i], self.eigenframe, theta_x)
self.second_frame_order[i] = iso_cone_free_rotor.compile_2nd_matrix_iso_cone_free_rotor(self.second_frame_order[i], Rx2_eigen, theta_x)
elif model == 'iso_cone_torsionless':
self.first_frame_order[i] = iso_cone_torsionless.compile_1st_matrix_iso_cone_torsionless(self.first_frame_order[i], self.eigenframe, theta_x)
self.second_frame_order[i] = iso_cone_torsionless.compile_2nd_matrix_iso_cone_torsionless(self.second_frame_order[i], Rx2_eigen, theta_x)
elif model == 'pseudo-ellipse':
self.first_frame_order[i] = pseudo_ellipse.compile_1st_matrix_pseudo_ellipse(self.first_frame_order[i], self.eigenframe, theta_x, theta_y, theta_z)
self.second_frame_order[i] = pseudo_ellipse.compile_2nd_matrix_pseudo_ellipse(self.second_frame_order[i], Rx2_eigen, theta_x, theta_y, theta_z)
elif model == 'pseudo-ellipse_free_rotor':
self.first_frame_order[i] = pseudo_ellipse_free_rotor.compile_1st_matrix_pseudo_ellipse_free_rotor(self.first_frame_order[i], self.eigenframe, theta_x, theta_y)
self.second_frame_order[i] = pseudo_ellipse_free_rotor.compile_2nd_matrix_pseudo_ellipse_free_rotor(self.second_frame_order[i], Rx2_eigen, theta_x, theta_y)
elif model == 'pseudo-ellipse_torsionless':
self.first_frame_order[i] = pseudo_ellipse_torsionless.compile_1st_matrix_pseudo_ellipse_torsionless(self.first_frame_order[i], self.eigenframe, theta_x, theta_y)
self.second_frame_order[i] = pseudo_ellipse_torsionless.compile_2nd_matrix_pseudo_ellipse_torsionless(self.second_frame_order[i], Rx2_eigen, theta_x, theta_y)
elif model == 'double_rotor':
self.first_frame_order[i] = double_rotor.compile_1st_matrix_double_rotor(self.first_frame_order[i], self.eigenframe, theta_y, theta_x)
self.second_frame_order[i] = double_rotor.compile_2nd_matrix_double_rotor(self.second_frame_order[i], Rx2_eigen, theta_y, theta_x)
else:
raise RelaxError("Unknown model '%s'." % model)
# Write the data.
self.write_data(file_name=file_name, model=model, model_text=model_text, var=var)
def __init__(self):
"""Calculate the frame order at infinity.
This is when the starting positions are random.
"""
# Loop over the models.
for model_index in range(len(MODELS)):
# Aliases.
model = MODELS[model_index]
model_text = MODEL_TEXT[model_index]
# Loop over the tags.
for tag in TAGS:
# Set up the variables to loop over.
if model in ['rotor', 'free_rotor']:
vars = ['Z']
elif model in ['iso_cone_free_rotor', 'iso_cone_torsionless']:
vars = ['X']
elif model in ['iso_cone']:
vars = ['X', 'Z']
elif model in [
'double_rotor', 'pseudo-ellipse_free_rotor',
'pseudo-ellipse_torsionless'
]:
vars = ['X', 'Y']
elif model in ['pseudo-ellipse']:
vars = ['X', 'Y', 'Z']
else:
raise RelaxError("Unknown model '%s'." % model)
# Loop over the variables.
for var in vars:
# The file name.
file_name = '_%s_%s_theta_%s_calc.agr' % (model, tag,
lower(var))
print("Creating the '*%s' files." % file_name)
# Set up the eigenframe.
self.setup_eigenframe(tag=tag)
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = kron_prod(self.eigenframe, self.eigenframe)
# Set the initial storage structures.
self.init_storage()
# Loop over the angle incs.
for i in range(INC + 1):
# Get the angle for the increment.
theta = self.get_angle(i - 1, model=model, var=var)
# Vary X.
if var == 'X':
theta_x = theta
theta_y = THETA_Y
theta_z = THETA_Z
# Vary Y.
elif var == 'Y':
theta_x = THETA_X
theta_y = theta
theta_z = THETA_Z
# Vary Z.
elif var == 'Z':
theta_x = THETA_X
theta_y = THETA_Y
theta_z = theta
# Calculate the frame order matrices.
if model == 'rotor':
self.first_frame_order[
i] = rotor.compile_1st_matrix_rotor(
self.first_frame_order[i], self.eigenframe,
theta_z)
self.second_frame_order[
i] = rotor.compile_2nd_matrix_rotor(
self.second_frame_order[i], Rx2_eigen,
theta_z)
elif model == 'free_rotor':
self.first_frame_order[
i] = free_rotor.compile_1st_matrix_free_rotor(
self.first_frame_order[i], self.eigenframe)
self.second_frame_order[
i] = free_rotor.compile_2nd_matrix_free_rotor(
self.second_frame_order[i], Rx2_eigen)
elif model == 'iso_cone':
self.first_frame_order[
i] = iso_cone.compile_1st_matrix_iso_cone(
self.first_frame_order[i], self.eigenframe,
theta_x, theta_z)
self.second_frame_order[
i] = iso_cone.compile_2nd_matrix_iso_cone(
self.second_frame_order[i], Rx2_eigen,
theta_x, theta_z)
elif model == 'iso_cone_free_rotor':
self.first_frame_order[
i] = iso_cone_free_rotor.compile_1st_matrix_iso_cone_free_rotor(
self.first_frame_order[i], self.eigenframe,
theta_x)
self.second_frame_order[
i] = iso_cone_free_rotor.compile_2nd_matrix_iso_cone_free_rotor(
self.second_frame_order[i], Rx2_eigen,
theta_x)
elif model == 'iso_cone_torsionless':
self.first_frame_order[
i] = iso_cone_torsionless.compile_1st_matrix_iso_cone_torsionless(
self.first_frame_order[i], self.eigenframe,
theta_x)
self.second_frame_order[
i] = iso_cone_torsionless.compile_2nd_matrix_iso_cone_torsionless(
self.second_frame_order[i], Rx2_eigen,
theta_x)
elif model == 'pseudo-ellipse':
self.first_frame_order[
i] = pseudo_ellipse.compile_1st_matrix_pseudo_ellipse(
self.first_frame_order[i], self.eigenframe,
theta_x, theta_y, theta_z)
self.second_frame_order[
i] = pseudo_ellipse.compile_2nd_matrix_pseudo_ellipse(
self.second_frame_order[i], Rx2_eigen,
theta_x, theta_y, theta_z)
elif model == 'pseudo-ellipse_free_rotor':
self.first_frame_order[
i] = pseudo_ellipse_free_rotor.compile_1st_matrix_pseudo_ellipse_free_rotor(
self.first_frame_order[i], self.eigenframe,
theta_x, theta_y)
self.second_frame_order[
i] = pseudo_ellipse_free_rotor.compile_2nd_matrix_pseudo_ellipse_free_rotor(
self.second_frame_order[i], Rx2_eigen,
theta_x, theta_y)
elif model == 'pseudo-ellipse_torsionless':
self.first_frame_order[
i] = pseudo_ellipse_torsionless.compile_1st_matrix_pseudo_ellipse_torsionless(
self.first_frame_order[i], self.eigenframe,
theta_x, theta_y)
self.second_frame_order[
i] = pseudo_ellipse_torsionless.compile_2nd_matrix_pseudo_ellipse_torsionless(
self.second_frame_order[i], Rx2_eigen,
theta_x, theta_y)
elif model == 'double_rotor':
self.first_frame_order[
i] = double_rotor.compile_1st_matrix_double_rotor(
self.first_frame_order[i], self.eigenframe,
theta_y, theta_x)
self.second_frame_order[
i] = double_rotor.compile_2nd_matrix_double_rotor(
self.second_frame_order[i], Rx2_eigen,
theta_y, theta_x)
else:
raise RelaxError("Unknown model '%s'." % model)
# Write the data.
self.write_data(file_name=file_name,
model=model,
model_text=model_text,
var=var)
