Module generate_data
source code
relax script for creating a PDB file and relaxation data.
The PDB file consists of uniformly distributed bond vectors. The
relaxation data is that of a NH bond vector with an ellipsoidal diffusion
tensor and no internal motion.
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ri_data(Dx=None,
Dy=None,
Dz=None,
R=array([[ 1., 0., 0...,
vectors=None,
frq_label=None,
wH=None,
csa=None)
Calculate the relaxation data for the given vectors. |
source code
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tensor_setup(Dx=None,
Dy=None,
Dz=None,
alpha=None,
beta=None,
gamma=None)
Set up the diffusion tensor according to the correct Euler angle
convention. |
source code
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pdb(r=1.02,
file_name='uniform.pdb',
inc=None)
Create the bond vector distribution and save the PDB file. |
source code
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__package__ = 'test_suite.shared_data.diffusion_tensor' |
Imports:
pi,
sqrt,
array,
cross,
dot,
eye,
float64,
transpose,
zeros,
eig,
inv,
norm,
axis_angle_to_R,
euler_to_R_zyz,
R_to_euler_zyz,
angles_uniform,
vect_dist_spherical_angles,
Internal,
open_write_file