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Module for the support of diffusion tensors.
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list of len 2 of floats |
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__package__ =
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Imports: deepcopy, cos, pi, sin, float64, int32, zeros, string, DiffTensorData, tensor_eigen_system, tensor_info_table, RelaxError, RelaxNoTensorError, RelaxTensorError, RelaxUnknownParamCombError, RelaxUnknownParamError, fold_spherical_angles, wrap_angles, element_from_isotope, number_from_isotope, pipes, return_interatom_list, get_molecule_names, return_spin, spin_loop, check_pipe
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Read the relaxation data from the NMR-STAR dictionary object.
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Generate the diffusion tensor saveframes for the NMR-STAR dictionary object.
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Function for copying diffusion tensor data from one data pipe to another.
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Function for determining if diffusion data exists in the current data pipe.
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Function for setting up a ellipsoidal diffusion tensor.
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Wrap the Euler or spherical angles and remove the glide reflection and translational symmetries. Wrap the angles such that: 0 <= theta <= pi, 0 <= phi <= 2pi, and: 0 <= alpha <= 2pi, 0 <= beta <= pi, 0 <= gamma <= 2pi. For the simulated values, the angles are wrapped as: theta - pi/2 <= theta_sim <= theta + pi/2 phi - pi <= phi_sim <= phi + pi and: alpha - pi <= alpha_sim <= alpha + pi beta - pi/2 <= beta_sim <= beta + pi/2 gamma - pi <= gamma_sim <= gamma + pi
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Function for initialising the diffusion tensor.
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The function for creating bounds for the mapping function.
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Set the diffusion tensor parameters.
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Function for setting up a spherical diffusion tensor.
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Function for setting up a spheroidal diffusion tensor.
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Function for calculating the unit axes of the diffusion tensor. SpheroidThe unit Dpar vector is: | sin(theta) * cos(phi) | Dpar = | sin(theta) * sin(phi) | | cos(theta) | EllipsoidThe unit Dx vector is: | -sin(alpha) * sin(gamma) + cos(alpha) * cos(beta) * cos(gamma) | Dx = | -sin(alpha) * cos(gamma) - cos(alpha) * cos(beta) * sin(gamma) | | cos(alpha) * sin(beta) | The unit Dy vector is: | cos(alpha) * sin(gamma) + sin(alpha) * cos(beta) * cos(gamma) | Dy = | cos(alpha) * cos(gamma) - sin(alpha) * cos(beta) * sin(gamma) | | sin(alpha) * sin(beta) | The unit Dz vector is: | -sin(beta) * cos(gamma) | Dz = | sin(beta) * sin(gamma) | | cos(beta) | |
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