r9797 - /branches/bmrb/generic_fns/relax_data.py -- October 27, 2009 - 14:42

Author: bugman
Date: Tue Oct 27 14:42:19 2009
New Revision: 9797

URL: http://svn.gna.org/viewcvs/relax?rev=9797&view=rev
Log:
Missing relaxation data is now handled when creating the BMRB file.


Modified:
    branches/bmrb/generic_fns/relax_data.py

Modified: branches/bmrb/generic_fns/relax_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/relax_data.py?rev=9797&r1=9796&r2=9797&view=diff
==============================================================================
--- branches/bmrb/generic_fns/relax_data.py (original)
+++ branches/bmrb/generic_fns/relax_data.py Tue Oct 27 14:42:19 2009
@@ -25,6 +25,7 @@
 
 # Python module imports.
 from copy import deepcopy
+from numpy import ones
 import string
 import sys
 from warnings import warn
@@ -246,6 +247,11 @@
         relax_data_list.append([])
         relax_error_list.append([])
 
+    # Relax data labels.
+    labels = []
+    for i in range(cdp.num_ri):
+        labels.append(cdp.ri_labels[i] + '_' + 
cdp.frq_labels[cdp.remap_table[i]])
+
     # 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.
@@ -272,9 +278,29 @@
         atom_name_list.append(str(spin.name))
 
         # The relaxation data.
+        used_index = -ones(spin.num_ri)
+        for i in range(len(spin.ri_labels)):
+            # Labels.
+            label = spin.ri_labels[i] + '_' + 
spin.frq_labels[spin.remap_table[i]]
+
+            # Find the global index.
+            index = None
+            for j in range(cdp.num_ri):
+                if label == labels[j] and j not in used_index:
+                    index = j
+                    used_index[i] = j
+                    break
+
+            # Data exists.
+            if index != None:
+                relax_data_list[index].append(str(spin.relax_data[i]))
+                relax_error_list[index].append(str(spin.relax_error[i]))
+
+        # No relaxation data.
         for i in range(cdp.num_ri):
-            relax_data_list[i].append(str(spin.relax_data[i]))
-            relax_error_list[i].append(str(spin.relax_error[i]))
+            if i not in used_index:
+                relax_data_list[i].append(None)
+                relax_error_list[i].append(None)
 
         # Other info.
         isotope_list.append(int(string.strip(spin.heteronuc_type, 
string.ascii_letters)))