Python create_rotor_axis_alphaの例

コード例 #1

ファイル: frame_order.py プロジェクト: pombredanne/relax

# Optimise the pivot and model, again iterating with increasing precision.
frame_order.pivot(pivot, fix=False)
num_int_pts = [1000, 10000, 50000]
func_tol = [1e-2, 1e-3, 1e-4]
for i in range(len(num_int_pts)):
    frame_order.num_int_pts(num=num_int_pts[i])
    minimise.execute('simplex', func_tol=func_tol[i])

# The distance from the optimised pivot and the rotation axis.
opt_piv = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z])
print("\n\nOptimised pivot displacement: %s" % norm(pivot - opt_piv))
pt = closest_point_ax(line_pt=pivot, axis=AXIS, point=opt_piv)
print("Distance from axis: %s\n" % norm(pt - opt_piv))

# Recreate the axis and compare to the original.
opt_axis = create_rotor_axis_alpha(alpha=cdp.axis_alpha, pivot=opt_piv, point=pipe_centre_of_mass(verbosity=0))
print("Original axis:   %s" % AXIS)
print("Optimised axis:  %s" % opt_axis)

# Test Monte Carlo simulations.
frame_order.num_int_pts(num=10000)
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
minimise.execute('simplex', func_tol=1e-2)
eliminate()
monte_carlo.error_analysis()

# Create the PDB representation.
frame_order.pdb_model(ave_pos='ave_pos', rep='frame_order', dist=None, compress_type=2, force=True)

コード例 #2

ファイル: frame_order.py プロジェクト: tlinnet/relax

# Optimise the pivot and model, again iterating with increasing precision.
frame_order.pivot(pivot, fix=False)
num_int_pts = [1000, 10000, 50000]
func_tol = [1e-2, 1e-3, 1e-4]
for i in range(len(num_int_pts)):
    frame_order.num_int_pts(num=num_int_pts[i])
    minimise.execute('simplex', func_tol=func_tol[i])

# The distance from the optimised pivot and the rotation axis.
opt_piv = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z])
print("\n\nOptimised pivot displacement: %s" % norm(pivot - opt_piv))
pt = closest_point_ax(line_pt=pivot, axis=AXIS, point=opt_piv)
print("Distance from axis: %s\n" % norm(pt - opt_piv))

# Recreate the axis and compare to the original.
opt_axis = create_rotor_axis_alpha(alpha=cdp.axis_alpha, pivot=opt_piv, point=pipe_centre_of_mass(verbosity=0))
print("Original axis:   %s" % AXIS)
print("Optimised axis:  %s" % opt_axis)

# Test Monte Carlo simulations.
frame_order.num_int_pts(num=10000)
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
minimise.execute('simplex', func_tol=1e-2)
eliminate()
monte_carlo.error_analysis()

# Create the PDB representation.
frame_order.pdb_model(ave_pos='ave_pos', rep='frame_order', compress_type=2, force=True)