r15043 - /branches/frame_order_testing/maths_fns/frame_order.py -- December 07, 2011 - 13:51

Author: bugman
Date: Wed Dec  7 13:51:14 2011
New Revision: 15043

URL: http://svn.gna.org/viewcvs/relax?rev=15043&view=rev
Log:
The frame order rotor target function can now properly handle missing RDC or 
PCS data sets.


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=15043&r1=15042&r2=15043&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order.py Wed Dec  7 13:51:14 
2011
@@ -583,31 +583,33 @@
 
         # Loop over each alignment.
         for i in xrange(self.num_align):
-            # Loop over the RDCs.
-            for j in xrange(self.num_rdc):
-                # The back calculated RDC.
-                if self.rdc_flag and not self.missing_rdc[i, j]:
-                    self.rdc_theta[i, j] = rdc_tensor(self.rdc_const[j], 
self.rdc_vect[j], self.A_3D_bc[i])
-
-            # Loop over the PCSs.
-            for j in xrange(self.num_pcs):
-                # The back calculated PCS.
-                if self.pcs_flag and not self.missing_pcs[i, j]:
-                    # Forwards and reverse rotations.
-                    if self.full_in_ref_frame[i]:
-                        R_ave = RT_ave
-                    else:
-                        R_ave = self.R_ave
-
-                    # The numerical integration.
-                    self.pcs_theta[i, j] = 
pcs_numeric_int_rotor(sigma_max=sigma_max, c=self.pcs_const[i], 
r_pivot_atom=self.r_pivot_atom[j], r_ln_pivot=self.r_ln_pivot, 
A=self.A_3D[i], R_ave=R_ave, 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 RDC).
+            # RDCs.
             if self.rdc_flag:
+                # Loop over the RDCs.
+                for j in xrange(self.num_rdc):
+                    # The back calculated RDC.
+                    if not self.missing_rdc[i, j]:
+                        self.rdc_theta[i, j] = rdc_tensor(self.rdc_const[j], 
self.rdc_vect[j], self.A_3D_bc[i])
+
+                # Calculate and sum the single alignment chi-squared value 
(for the RDC).
                 chi2_sum = chi2_sum + chi2(self.rdc[i], self.rdc_theta[i], 
self.rdc_error[i])
 
-            # Calculate and sum the single alignment chi-squared value (for 
the PCS).
+            # PCS.
             if self.pcs_flag:
+                # Loop over the PCSs.
+                for j in xrange(self.num_pcs):
+                    # The back calculated PCS.
+                    if not self.missing_pcs[i, j]:
+                        # Forwards and reverse rotations.
+                        if self.full_in_ref_frame[i]:
+                            R_ave = RT_ave
+                        else:
+                            R_ave = self.R_ave
+
+                        # The numerical integration.
+                        self.pcs_theta[i, j] = 
pcs_numeric_int_rotor(sigma_max=sigma_max, c=self.pcs_const[i], 
r_pivot_atom=self.r_pivot_atom[j], r_ln_pivot=self.r_ln_pivot, 
A=self.A_3D[i], R_ave=R_ave, 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])
 
         # Return the chi-squared value.