Author: bugman
Date: Wed Dec 28 16:42:06 2011
New Revision: 15110
URL: http://svn.gna.org/viewcvs/relax?rev=15110&view=rev
Log:
Some fixes for the pseudo-ellipse frame order target functions.
Modified:
branches/frame_order_testing/maths_fns/frame_order.py
Modified: branches/frame_order_testing/maths_fns/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order.py?rev=15110&r1=15109&r2=15110&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order.py Wed Dec 28 16:42:06
2011
@@ -35,7 +35,7 @@
from maths_fns.alignment_tensor import to_5D, to_tensor
from maths_fns.chi2 import chi2
from maths_fns.coord_transform import spherical_to_cartesian
-from maths_fns.frame_order_matrix_ops import compile_2nd_matrix_free_rotor,
compile_2nd_matrix_iso_cone, compile_2nd_matrix_iso_cone_free_rotor,
compile_2nd_matrix_iso_cone_torsionless, compile_2nd_matrix_pseudo_ellipse,
compile_2nd_matrix_pseudo_ellipse_free_rotor,
compile_2nd_matrix_pseudo_ellipse_torsionless, compile_2nd_matrix_rotor,
reduce_alignment_tensor, pcs_numeric_int_iso_cone,
pcs_numeric_int_iso_cone_mcint, pcs_numeric_int_iso_cone_mcint,
pcs_numeric_int_rotor, pcs_numeric_int_rotor_mcint
+from maths_fns.frame_order_matrix_ops import compile_2nd_matrix_free_rotor,
compile_2nd_matrix_iso_cone, compile_2nd_matrix_iso_cone_free_rotor,
compile_2nd_matrix_iso_cone_torsionless, compile_2nd_matrix_pseudo_ellipse,
compile_2nd_matrix_pseudo_ellipse_free_rotor,
compile_2nd_matrix_pseudo_ellipse_torsionless, compile_2nd_matrix_rotor,
reduce_alignment_tensor, pcs_numeric_int_iso_cone,
pcs_numeric_int_iso_cone_mcint, pcs_numeric_int_pseudo_ellipse,
pcs_numeric_int_pseudo_ellipse_mcint, pcs_numeric_int_rotor,
pcs_numeric_int_rotor_mcint
from maths_fns.kronecker_product import kron_prod
from maths_fns import order_parameters
from maths_fns.rotation_matrix import euler_to_R_zyz
@@ -1068,7 +1068,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse(theta_x=cone_theta_x, theta_y=cone_theta_y,
sigma_max=sigma_max, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse(theta_x=cone_theta_x, theta_y=cone_theta_y,
sigma_max=cone_sigma_max, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -1139,7 +1139,7 @@
# PCS via Monte Carlo integration.
if self.pcs_flag:
# Numerical integration of the PCSs.
- pcs_numeric_int_pseudo_ellipse_mcint(N=self.mcint_num,
theta_x=cone_theta_x, theta_y=cone_theta_y, sigma_max=sigma_max,
c=self.pcs_const, full_in_ref_frame=self.full_in_ref_frame,
r_pivot_atom=self.r_pivot_atom, r_pivot_atom_rev=self.r_pivot_atom_rev,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D, R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime, pcs_theta=self.pcs_theta,
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs,
error_flag=False)
+ pcs_numeric_int_pseudo_ellipse_mcint(N=self.mcint_num,
theta_x=cone_theta_x, theta_y=cone_theta_y, sigma_max=cone_sigma_max,
c=self.pcs_const, full_in_ref_frame=self.full_in_ref_frame,
r_pivot_atom=self.r_pivot_atom, r_pivot_atom_rev=self.r_pivot_atom_rev,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D, R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime, pcs_theta=self.pcs_theta,
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs,
error_flag=False)
# Calculate and sum the single alignment chi-squared value (for
the PCS).
for i in xrange(self.num_align):
r15110 - /branches/frame_order_testing/maths_fns/frame_order.py