r8427 - /branches/bmrb/specific_fns/model_free/bmrb.py -- January 12, 2009 - 22:20

Author: bugman
Date: Mon Jan 12 22:20:30 2009
New Revision: 8427

URL: http://svn.gna.org/viewcvs/relax?rev=8427&view=rev
Log:
All relaxation data is now placed in the BMRB STAR formatted file.


Modified:
    branches/bmrb/specific_fns/model_free/bmrb.py

Modified: branches/bmrb/specific_fns/model_free/bmrb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/model_free/bmrb.py?rev=8427&r1=8426&r2=8427&view=diff
==============================================================================
--- branches/bmrb/specific_fns/model_free/bmrb.py (original)
+++ branches/bmrb/specific_fns/model_free/bmrb.py Mon Jan 12 22:20:30 2009
@@ -58,37 +58,74 @@
         # Get the current data pipe.
         cdp = get_pipe()
 
+        # Initialise the spin specific data lists.
+        res_num_list = []
+        res_name_list = []
+        atom_name_list = []
+        relax_data_list = []
+        relax_error_list = []
+        for i in range(cdp.num_ri):
+            relax_data_list.append([])
+            relax_error_list.append([])
+
         # Store the spin specific data in lists for later use.
-        for spin in spin_loop():
-            pass
+        for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
+            # Skip deselected spins.
+            if not spin.select:
+                continue
+
+            # The residue/spin info.
+            res_num_list.append(str(res_num))
+            res_name_list.append(str(res_name))
+            atom_name_list.append(str(spin.name))
+
+            # The 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]))
 
         # Relaxation data save frames.
+        r1_inc = 0
+        r2_inc = 0
+        noe_inc = 0
         for i in range(cdp.num_ri):
             # Data type labels.
             if cdp.ri_labels[i] == 'R1':
+                r1_inc = r1_inc + 1
+                ri_inc = r1_inc
                 ri_label = 'T1'
                 coherence = 'Nz'
             elif cdp.ri_labels[i] == 'R2':
+                r2_inc = r2_inc + 1
+                ri_inc = r2_inc
                 ri_label = 'T2'
                 coherence = 'Ny'
             elif cdp.ri_labels[i] == 'NOE':
+                noe_inc = noe_inc + 1
+                ri_inc = noe_inc
                 ri_label = 'NOE'
-                coherence = 'Ny'
 
             # Initialise the save frame.
-            frame = SaveFrame(title=cdp.ri_labels[i], text='hello')
+            frame = 
SaveFrame(title='heteronuclear_'+ri_label+'_list_'+`ri_inc`)
 
-            # Specifics of the collected data.
-            
frame.tagtables.append(TagTable(tagnames=['_Sample_conditions_label'], 
tagvalues=[['$condition_one']]))
-            
frame.tagtables.append(TagTable(tagnames=['_Spectrometer_frequency_1H'], 
tagvalues=[[str(cdp.frq[cdp.remap_table[i]]/1e6)]]))
+            # The save frame category.
+            frame.tagtables.append(TagTable(free=True, 
tagnames=['_Saveframe_category'], tagvalues=[[ri_label+'_relaxation']]))
+
+            # Sample info.
+            frame.tagtables.append(TagTable(free=True, 
tagnames=['_Sample_label'], tagvalues=[['$sample_1']]))
+            frame.tagtables.append(TagTable(free=True, 
tagnames=['_Sample_conditions_label'], tagvalues=[['$conditions_1']]))
+
+            # NMR info.
+            frame.tagtables.append(TagTable(free=True, 
tagnames=['_Spectrometer_frequency_1H'], 
tagvalues=[[str(cdp.frq[cdp.remap_table[i]]/1e6)]]))
             if ri_label in ['T1', 'T2']:
-                
frame.tagtables.append(TagTable(tagnames=['_'+ri_label+'_coherence_type'], 
tagvalues=[[coherence]]))
-                
frame.tagtables.append(TagTable(tagnames=['_'+ri_label+'_value_units'], 
tagvalues=[['1/s']]))
+                frame.tagtables.append(TagTable(free=True, 
tagnames=['_'+ri_label+'_coherence_type'], tagvalues=[[coherence]]))
+                frame.tagtables.append(TagTable(free=True, 
tagnames=['_'+ri_label+'_value_units'], tagvalues=[['1/s']]))
 
             # The relaxation tag names.
             tag_names = ['_Residue_seq_code', '_Residue_label', 
'_Atom_name', '_'+ri_label+'_value', '_'+ri_label+'_value_error']
 
-            table = TagTable(title='hello', tagnames=tag_names, 
tagvalues=[['0', '1', '2', '3', '4']])
+            # Add the data.
+            table = TagTable(tagnames=tag_names, tagvalues=[res_num_list, 
res_name_list, atom_name_list, relax_data_list[i], relax_error_list[i]])
 
             # Add the tag table to the save frame.
             frame.tagtables.append(table)