Package test_suite :: Package shared_data :: Package diffusion_tensor :: Module generate_data
[hide private]
[frames] | no frames]

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.

Functions [hide private]
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
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
pdb(r=1.02, file_name='uniform.pdb', inc=None)
Create the bond vector distribution and save the PDB file.
source code
Variables [hide private]
  __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