r16805 - in /branches/uf_redesign: generic_fns/diffusion_tensor.py generic_fns/relax_data.py specific_fns/model_free/bmrb.py -- June 10, 2012 - 13:15

Author: bugman
Date: Sun Jun 10 13:15:22 2012
New Revision: 16805

URL: http://svn.gna.org/viewcvs/relax?rev=16805&view=rev
Log:
BMRB output improvements - deselected spins are no longer skipped!

The model-free BMRB output is also more robust to missing data.


Modified:
    branches/uf_redesign/generic_fns/diffusion_tensor.py
    branches/uf_redesign/generic_fns/relax_data.py
    branches/uf_redesign/specific_fns/model_free/bmrb.py

Modified: branches/uf_redesign/generic_fns/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/generic_fns/diffusion_tensor.py?rev=16805&r1=16804&r2=16805&view=diff
==============================================================================
--- branches/uf_redesign/generic_fns/diffusion_tensor.py (original)
+++ branches/uf_redesign/generic_fns/diffusion_tensor.py Sun Jun 10 13:15:22 
2012
@@ -168,10 +168,6 @@
 
     # Store the spin specific data in lists for later use.
     for spin, mol_name, res_num, res_name, spin_id in 
spin_loop(full_info=True, return_id=True):
-        # Skip deselected spins.
-        if not spin.select:
-            continue
-
         # Check the data for None (not allowed in BMRB!).
         if res_num == None:
             raise RelaxError("For the BMRB, the residue of spin '%s' must be 
numbered." % spin_id)

Modified: branches/uf_redesign/generic_fns/relax_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/generic_fns/relax_data.py?rev=16805&r1=16804&r2=16805&view=diff
==============================================================================
--- branches/uf_redesign/generic_fns/relax_data.py (original)
+++ branches/uf_redesign/generic_fns/relax_data.py Sun Jun 10 13:15:22 2012
@@ -248,10 +248,6 @@
 
     # Store the spin specific data in lists for later use.
     for spin, mol_name, res_num, res_name, spin_id in 
spin_loop(full_info=True, return_id=True):
-        # Skip deselected spins.
-        if not spin.select:
-            continue
-
         # Skip spins with no relaxation data.
         if not hasattr(spin, 'ri_data'):
             continue

Modified: branches/uf_redesign/specific_fns/model_free/bmrb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/specific_fns/model_free/bmrb.py?rev=16805&r1=16804&r2=16805&view=diff
==============================================================================
--- branches/uf_redesign/specific_fns/model_free/bmrb.py (original)
+++ branches/uf_redesign/specific_fns/model_free/bmrb.py Sun Jun 10 13:15:22 
2012
@@ -428,10 +428,6 @@
 
         # Store the spin specific data in lists for later use.
         for spin, mol_name, res_num, res_name, spin_id in 
spin_loop(full_info=True, return_id=True):
-            # Skip deselected spins.
-            if not spin.select:
-                continue
-
             # Check the data for None (not allowed in BMRB!).
             if res_num == None:
                 raise RelaxError("For the BMRB, the residue of spin '%s' 
must be numbered." % spin_id)
@@ -450,11 +446,29 @@
             res_name_list.append(res_name)
             atom_name_list.append(spin.name)
 
-            # Values.
-            csa_list.append(spin.csa * 1e6)    # In ppm.
-            r_list.append(spin.r)
-            isotope_list.append(int(string.strip(spin.heteronuc_type, 
string.ascii_letters)))
-            element_list.append(spin.element)
+            # CSA values.
+            if hasattr(spin, 'csa'):
+                csa_list.append(spin.csa * 1e6)    # In ppm.
+            else:
+                csa_list.append(None)
+
+            # Bond lengths.
+            if hasattr(spin, 'csa'):
+                r_list.append(spin.r)
+            else:
+                r_list.append(None)
+
+            # The heteronucleus type.
+            if hasattr(spin, 'csa'):
+                isotope_list.append(int(string.strip(spin.heteronuc_type, 
string.ascii_letters)))
+            else:
+                isotope_list.append(None)
+
+            # The element.
+            if hasattr(spin, 'element'):
+                element_list.append(spin.element)
+            else:
+                element_list.append(None)
 
             # Diffusion tensor.
             local_tm_list.append(spin.local_tm)