r6288 - /1.3/specific_fns/model_free/results.py -- May 28, 2008 - 22:58

Author: bugman
Date: Wed May 28 22:58:51 2008
New Revision: 6288

URL: http://svn.gna.org/viewcvs/relax?rev=6288&view=rev
Log:
Renamed read_columnar_find_index() to __get_spin_container() and converted it 
to the new design.


Modified:
    1.3/specific_fns/model_free/results.py

Modified: 1.3/specific_fns/model_free/results.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/results.py?rev=6288&r1=6287&r2=6288&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/results.py (original)
+++ 1.3/specific_fns/model_free/results.py Wed May 28 22:58:51 2008
@@ -31,7 +31,7 @@
 # relax module imports.
 from data import Relax_data_store; ds = Relax_data_store()
 from generic_fns import diffusion_tensor, selection, sequence
-from generic_fns.mol_res_spin import generate_spin_id, spin_loop
+from generic_fns.mol_res_spin import generate_spin_id, return_spin, spin_loop
 from relax_errors import RelaxError, RelaxInvalidDataError
 
 
@@ -343,27 +343,36 @@
             self.relax.generic.diffusion_tensor.init(run=self.run, 
params=diff_params, angle_units='rad', spheroid_type=spheroid_type)
 
 
-    def read_columnar_find_index(self):
-        """Function for generating the sequence and or returning the residue 
index."""
-
-        # Residue number and name.
-        try:
-            self.res_num = int(self.file_line[col['num']])
-        except ValueError:
-            raise RelaxError, "The residue number " + 
self.file_line[col['num']] + " is not an integer."
-        self.res_name = self.file_line[col['name']]
-
-        # Find the residue index.
-        res_index = None
-        for j in xrange(len(ds.res[self.run])):
-            if ds.res[self.run][j].num == self.res_num and 
ds.res[self.run][j].name == self.res_name:
-                res_index = j
-                break
-        if res_index == None:
-            raise RelaxError, "Residue " + `self.res_num` + " " + 
self.res_name + " cannot be found in the sequence."
-
-        # Return the index.
-        return res_index
+    def __get_spin_container(self, spin_line, col, verbosity=1):
+        """Get the spin container corresponding to spin_line.
+
+        @param spin_line:   The line of data for a single spin.
+        @type spin_line:    list of str
+        @param col:         The column indecies.
+        @type col:          dict of int
+        @keyword verbosity: A variable specifying the amount of information 
to print.  The higher
+                            the value, the greater the verbosity.
+        @type verbosity:    int
+        """
+
+        # The spin info (for relax 1.2).
+        if col.has_key('num'):
+            mol_name = None
+            res_num = int(spin_line[col['num']])
+            res_name = spin_line[col['name']]
+            spin_num = None
+            spin_name = None
+
+        # The spin info.
+        else:
+            mol_name = spin_line[col['mol_name']]
+            res_num = int(spin_line[col['res_num']])
+            res_name = spin_line[col['res_name']]
+            spin_num = int(spin_line[col['spin_num']])
+            spin_name = spin_line[col['spin_name']]
+
+        # Return the spin container.
+        return return_spin(generate_spin_id(mol_name, res_num, res_name, 
spin_num, spin_name))
 
 
     def read_columnar_model_free_data(self):
@@ -830,11 +839,8 @@
             # The data set.
             data_set = file_line[col['data_set']]
 
-            # Find the residue index.
-            res_index = read_columnar_find_index()
-
-            # Reassign data structure.
-            data = ds.res[self.run][res_index]
+            # Get the spin container.
+            spin = self.__get_spin_container(file_line, col, verbosity)
 
             # Backwards compatibility for the reading of the results file 
from versions 1.2.0 to 1.2.9.
             if len(file_line) == 4: