r7197 - in /branches/rdc_analysis: generic_fns/pcs.py specific_fns/n_state_model.py -- August 14, 2008 - 18:14

Author: bugman
Date: Thu Aug 14 16:56:46 2008
New Revision: 7197

URL: http://svn.gna.org/viewcvs/relax?rev=7197&view=rev
Log:
Shifted the calculation of the paramagnetic centre from 
__minimise_setup_pcs() to centre().


Modified:
    branches/rdc_analysis/generic_fns/pcs.py
    branches/rdc_analysis/specific_fns/n_state_model.py

Modified: branches/rdc_analysis/generic_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/pcs.py?rev=7197&r1=7196&r2=7197&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/pcs.py (original)
+++ branches/rdc_analysis/generic_fns/pcs.py Thu Aug 14 16:56:46 2008
@@ -234,10 +234,20 @@
 
     # Test the centre has already been set.
     if hasattr(dp, 'paramagnetic_centre'):
-        raise RelaxError, "The paramagnetic centre has already been set to 
the atom " + `dp.paramagnetic_centre` + "."
+        raise RelaxError, "The paramagnetic centre has already been set to 
the coordinates " + `dp.paramagnetic_centre` + "."
+
+    # Get the positions.
+    pos = zeros(3, float64)
+    i = 0
+    for R in cdp.structure.atom_loop(atom_id=atom_id, pos_flag=True):
+        pos = pos + R
+        i = i + 1
+
+    # Averaging.
+    pos = pos / float(i)
 
     # Set the centre.
-    dp.paramagnetic_centre = atom_id
+    dp.paramagnetic_centre = pos
 
 
 def copy(pipe_from=None, pipe_to=None, ri_label=None, frq_label=None):

Modified: branches/rdc_analysis/specific_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/n_state_model.py?rev=7197&r1=7196&r2=7197&view=diff
==============================================================================
--- branches/rdc_analysis/specific_fns/n_state_model.py (original)
+++ branches/rdc_analysis/specific_fns/n_state_model.py Thu Aug 14 16:56:46 
2008
@@ -425,17 +425,8 @@
 
             # Loop over the states, and calculate the paramagnetic centre to 
nucleus unit vectors.
             for c in range(cdp.N):
-                # Get the paramagnetic coordinates.
-                i = 0
-                for R in 
cdp.structure.atom_loop(atom_id=cdp.paramagnetic_centre, str_id=c, 
pos_flag=True):
-                    i = i + 1
-
-                # Can only be one paramagnetic centre (for now).
-                if i > 1:
-                    raise RelaxError, "More than one paramagnetic centre 
found."
-
                 # Calculate the electron spin to nuclear spin vector.
-                vect = spin.pos[c] - R
+                vect = spin.pos[c] - cdp.paramagnetic_centre
 
                 # The length.
                 r[-1].append(norm(vect))