pcs_numeric_qr_int_iso_cone_torsionless(points=None,
max_points=None,
theta_max=None,
c=None,
full_in_ref_frame=None,
r_pivot_atom=None,
r_pivot_atom_rev=None,
r_ln_pivot=None,
A=None,
R_eigen=None,
RT_eigen=None,
Ri_prime=None,
pcs_theta=None,
pcs_theta_err=None,
missing_pcs=None)
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Determine the averaged PCS value via numerical integration.
- Parameters:
points (numpy rank-2, 3D array) - The Sobol points in the torsion-tilt angle space.
max_points (int) - The maximum number of Sobol' points to use. Once this number is
reached, the loop over the Sobol' torsion-tilt angles is
terminated.
theta_max (float) - The half cone angle.
c (numpy rank-1 array) - The PCS constant (without the interatomic distance and in
Angstrom units).
full_in_ref_frame (numpy rank-1 array) - An array of flags specifying if the tensor in the reference frame
is the full or reduced tensor.
r_pivot_atom (numpy rank-2, 3D array) - The pivot point to atom vector.
r_pivot_atom_rev (numpy rank-2, 3D array) - The reversed pivot point to atom vector.
r_ln_pivot (numpy rank-2, 3D array) - The lanthanide position to pivot point vector.
A (numpy rank-2, 3D array) - The full alignment tensor of the non-moving domain.
R_eigen (numpy rank-2, 3D array) - The eigenframe rotation matrix.
RT_eigen (numpy rank-2, 3D array) - The transpose of the eigenframe rotation matrix (for faster
calculations).
Ri_prime (numpy rank-3, array of 3D arrays) - The array of pre-calculated rotation matrices for the in-frame
torsionless isotropic cone motion, used to calculate the PCS for
each state i in the numerical integration.
pcs_theta (numpy rank-2 array) - The storage structure for the back-calculated PCS values.
pcs_theta_err (numpy rank-2 array) - The storage structure for the back-calculated PCS errors.
missing_pcs (numpy rank-2 array) - A structure used to indicate which PCS values are missing.
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