r21421 - /trunk/specific_analyses/n_state_model/data.py -- November 13, 2013 - 15:02

Author: bugman
Date: Wed Nov 13 15:02:27 2013
New Revision: 21421

URL: http://svn.gna.org/viewcvs/relax?rev=21421&view=rev
Log:
Eliminated the old pseudo-atom handling in the N-state model specific 
return_rdc_data() function.

This was multiplying the RDCs by -3 to handle the tetrahedral geometry of the 
1J methyl RDCs.
However this approach is not valid for non-methyl pseudo-atoms or for 2J, 3J, 
etc. data.


Modified:
    trunk/specific_analyses/n_state_model/data.py

Modified: trunk/specific_analyses/n_state_model/data.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/n_state_model/data.py?rev=21421&r1=21420&r2=21421&view=diff
==============================================================================
--- trunk/specific_analyses/n_state_model/data.py (original)
+++ trunk/specific_analyses/n_state_model/data.py Wed Nov 13 15:02:27 2013
@@ -665,32 +665,8 @@
             value = None
             error = None
 
-            # Pseudo-atom set up.
-            if (hasattr(spin1, 'members') or hasattr(spin2, 'members')) and 
align_id in interatom.rdc.keys():
-                # Skip non-Me groups.
-                if (hasattr(spin1, 'members') and len(spin1.members) != 3) 
or (hasattr(spin2, 'members') and len(spin2.members) != 3):
-                    continue
-
-                # The RDC for the Me-pseudo spin where:
-                #     <D> = -1/3 Dpar.
-                # See Verdier, et al., JMR, 2003, 163, 353-359.
-                if sim_index != None:
-                    value = -3.0 * interatom.rdc_sim[align_id][sim_index]
-                else:
-                    value = -3.0 * interatom.rdc[align_id]
-
-                # The error.
-                if hasattr(interatom, 'rdc_err') and align_id in 
interatom.rdc_err.keys():
-                    # T values.
-                    if T_flags[-1][-1]:
-                        error = -3.0 * sqrt(interatom.rdc_err[align_id]**2 + 
interatom.j_coupling_err**2)
-
-                    # D values.
-                    else:
-                        error = -3.0 * interatom.rdc_err[align_id]
-
             # Normal set up.
-            elif align_id in interatom.rdc.keys():
+            if align_id in interatom.rdc.keys():
                 # The RDC.
                 if sim_index != None:
                     value = interatom.rdc_sim[align_id][sim_index]