r25870 - /branches/frame_order_cleanup/target_functions/frame_order.py -- September 17, 2014 - 17:11

Author: bugman
Date: Wed Sep 17 17:11:25 2014
New Revision: 25870

URL: http://svn.gna.org/viewcvs/relax?rev=25870&view=rev
Log:
The frame order target function now passes the maximum number of Sobol' 
points to the relax library.

The value is being passed into the lib.frame_order.*.pcs_numeric_int_*() 
functions, though it is not
used set.

Modified:
    branches/frame_order_cleanup/target_functions/frame_order.py

Modified: branches/frame_order_cleanup/target_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/frame_order.py?rev=25870&r1=25869&r2=25870&view=diff
==============================================================================
--- branches/frame_order_cleanup/target_functions/frame_order.py        
(original)
+++ branches/frame_order_cleanup/target_functions/frame_order.py        Wed 
Sep 17 17:11:25 2014
@@ -440,7 +440,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_double_rotor(points=self.sobol_angles, 
sigma_max=sigma_max, sigma_max_2=sigma_max_2, 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, 
r_inter_pivot=self.r_inter_pivot, A=self.A_3D, R_eigen=self.R_eigen, 
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime, Ri2_prime=self.Ri2_prime, 
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err, 
missing_pcs=self.missing_pcs)
+            pcs_numeric_int_double_rotor(points=self.sobol_angles, 
max_points=self.sobol_max_points, sigma_max=sigma_max, 
sigma_max_2=sigma_max_2, 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, 
r_inter_pivot=self.r_inter_pivot, A=self.A_3D, R_eigen=self.R_eigen, 
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime, Ri2_prime=self.Ri2_prime, 
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err, 
missing_pcs=self.missing_pcs)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -518,7 +518,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_rotor_qrint(points=self.sobol_angles, 
sigma_max=pi, 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)
+            pcs_numeric_int_rotor_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, sigma_max=pi, 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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -597,7 +597,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_iso_cone_qrint(points=self.sobol_angles, 
theta_max=cone_theta, 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)
+            pcs_numeric_int_iso_cone_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, theta_max=cone_theta, 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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -678,7 +678,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_iso_cone_qrint(points=self.sobol_angles, 
theta_max=theta_max, sigma_max=pi, 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)
+            pcs_numeric_int_iso_cone_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, theta_max=theta_max, sigma_max=pi, 
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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -756,7 +756,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            
pcs_numeric_int_iso_cone_torsionless_qrint(points=self.sobol_angles, 
theta_max=cone_theta, 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)
+            
pcs_numeric_int_iso_cone_torsionless_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, theta_max=cone_theta, 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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -831,7 +831,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_pseudo_ellipse_qrint(points=self.sobol_angles, 
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)
+            pcs_numeric_int_pseudo_ellipse_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, 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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -906,7 +906,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_pseudo_ellipse_qrint(points=self.sobol_angles, 
theta_x=cone_theta_x, theta_y=cone_theta_y, sigma_max=pi, 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)
+            pcs_numeric_int_pseudo_ellipse_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, theta_x=cone_theta_x, theta_y=cone_theta_y, 
sigma_max=pi, 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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -981,7 +981,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            
pcs_numeric_int_pseudo_ellipse_torsionless_qrint(points=self.sobol_angles, 
theta_x=cone_theta_x, theta_y=cone_theta_y, 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)
+            
pcs_numeric_int_pseudo_ellipse_torsionless_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, theta_x=cone_theta_x, theta_y=cone_theta_y, 
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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):
@@ -1138,7 +1138,7 @@
         # PCS via numerical integration.
         if self.pcs_flag:
             # Numerical integration of the PCSs.
-            pcs_numeric_int_rotor_qrint(points=self.sobol_angles, 
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)
+            pcs_numeric_int_rotor_qrint(points=self.sobol_angles, 
max_points=self.sobol_max_points, 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)
 
             # Calculate and sum the single alignment chi-squared value (for 
the PCS).
             for align_index in range(self.num_align):