r5930 - /1.3/generic_fns/sequence.py -- April 21, 2008 - 17:28

Author: bugman
Date: Mon Apr 21 17:28:46 2008
New Revision: 5930

URL: http://svn.gna.org/viewcvs/relax?rev=5930&view=rev
Log:
Modified the read() function to write out all the new spins.


Modified:
    1.3/generic_fns/sequence.py

Modified: 1.3/generic_fns/sequence.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/sequence.py?rev=5930&r1=5929&r2=5930&view=diff
==============================================================================
--- 1.3/generic_fns/sequence.py (original)
+++ 1.3/generic_fns/sequence.py Mon Apr 21 17:28:46 2008
@@ -132,40 +132,63 @@
     mol_index = 0
     res_index = 0
 
+    # Header print out.
+    write_header(sys.stdout, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, spin_num_flag=True, spin_name_flag=True)
+
     # Fill the molecule-residue-spin data.
     for i in xrange(len(file_data)):
+        # The spin info.
+        mol_name = None
+        res_num = None
+        res_name = None
+        spin_num = None
+        spin_name = None
+        if mol_name_col != None:
+            mol_name = file_data[i][mol_name_col]
+        if res_num_col != None:
+            res_num = int(file_data[i][res_num_col])
+        if res_name_col != None:
+            res_name = file_data[i][res_name_col]
+        if spin_num_col != None:
+            spin_num = int(file_data[i][spin_num_col])
+        if spin_name_col != None:
+            spin_name = file_data[i][spin_name_col]
+
         # A new molecule.
-        if mol_name_col and cdp.mol[mol_index].name != 
file_data[i][mol_name_col]:
+        if mol_name_col != None and cdp.mol[mol_index].name != mol_name:
             # Replace the first empty molecule.
             if mol_index == 0 and cdp.mol[0].name == None:
-                cdp.mol[0].name = file_data[i][mol_name_col]
+                cdp.mol[0].name = mol_name
 
             # Create a new molecule.
             else:
                 # Add the molecule.
-                cdp.mol.add_item(mol_name=file_data[i][mol_name_col])
+                cdp.mol.add_item(mol_name=mol_name)
 
                 # Increment the molecule index.
                 mol_index = mol_index + 1
 
         # A new residue.
-        if res_name_col and cdp.mol[mol_index].res[res_index].num != 
file_data[i][res_num_col]:
+        if res_name_col != None and cdp.mol[mol_index].res[res_index].num != 
res_num:
             # Replace the first empty residue.
             if res_index == 0 and cdp.mol[mol_index].res[0].name == None:
-                cdp.mol[mol_index].res[0].name = file_data[i][res_name_col]
-                cdp.mol[mol_index].res[0].num = 
int(file_data[i][res_num_col])
+                cdp.mol[mol_index].res[0].name = res_name
+                cdp.mol[mol_index].res[0].num = res_num
 
             # Create a new residue.
             else:
                 # Add the residue.
-                
cdp.mol[mol_index].res.add_item(res_name=file_data[i][res_name_col], 
res_num=int(file_data[i][res_num_col]))
+                cdp.mol[mol_index].res.add_item(res_name=res_name, 
res_num=res_num)
 
                 # Increment the residue index.
                 res_index = res_index + 1
 
         # A new spin.
-        if spin_num_col:
-            
cdp.mol[mol_index].res[res_index].spin.add_item(spin_name=file_data[i][spin_name_col],
 spin_num=int(file_data[i][spin_num_col]))
+        if spin_num_col != None:
+            
cdp.mol[mol_index].res[res_index].spin.add_item(spin_name=spin_name, 
spin_num=spin_num)
+
+        # Print out of all the spins.
+        write_line(sys.stdout, mol_name, res_num, res_name, spin_num, 
spin_name, mol_name_flag=True, res_num_flag=True, res_name_flag=True, 
spin_num_flag=True, spin_name_flag=True)
 
 
 def validate_sequence(data, mol_name_col=None, res_num_col=None, 
res_name_col=None, spin_num_col=None, spin_name_col=None):