r7464 - /branches/pipe_refs/generic_fns/relax_data.py -- September 30, 2008 - 18:01

Author: bugman
Date: Tue Sep 30 18:01:09 2008
New Revision: 7464

URL: http://svn.gna.org/viewcvs/relax?rev=7464&view=rev
Log:
Converted the back_calc() function to the new relax design.


Modified:
    branches/pipe_refs/generic_fns/relax_data.py

Modified: branches/pipe_refs/generic_fns/relax_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/pipe_refs/generic_fns/relax_data.py?rev=7464&r1=7463&r2=7464&view=diff
==============================================================================
--- branches/pipe_refs/generic_fns/relax_data.py (original)
+++ branches/pipe_refs/generic_fns/relax_data.py Tue Sep 30 18:01:09 2008
@@ -33,6 +33,7 @@
 from generic_fns import pipes
 from relax_errors import RelaxError, RelaxNoRiError, RelaxNoSequenceError, 
RelaxNoSpinError, RelaxRiError
 from relax_io import extract_data, strip
+from specific_fns.setup import get_specific_fn
 
 
 def add_data_to_spin(spin=None, ri_labels=None, remap_table=None, 
frq_labels=None, frq=None, values=None, errors=None, sim=False):
@@ -140,71 +141,67 @@
 
 
 def back_calc(ri_label=None, frq_label=None, frq=None):
-    """Function for back calculating relaxation data."""
+    """Back calculate the relaxation data.
+
+    @param ri_label:    The relaxation data type, ie 'R1', 'R2', or 'NOE'.
+    @type ri_label:     str
+    @param frq_label:   The field strength label.
+    @type frq_label:    str
+    @param frq:         The spectrometer proton frequency in Hz.
+    @type frq:          float
+    """
 
     # Test if the current pipe exists.
     pipes.test()
+
+    # Get the current data pipe.
+    cdp = pipes.get_pipe()
 
     # Test if sequence data is loaded.
     if not exists_mol_res_spin_data():
         raise RelaxNoSequenceError
 
-    # Test if relaxation data corresponding to 'self.ri_label' and 
'self.frq_label' already exists.
-    if self.test_labels():
-        raise RelaxRiError, (self.ri_label, self.frq_label)
+    # Test if relaxation data corresponding to 'ri_label' and 'frq_label' 
already exists.
+    if test_labels():
+        raise RelaxRiError, (ri_label, frq_label)
 
 
     # Global (non-residue specific) data.
     #####################################
 
     # Global data flag.
-    self.global_flag = 1
+    global_flag = 1
 
     # Initialise the global data if necessary.
-    self.data_init(ds)
+    data_init(cdp)
 
     # Update the global data.
-    self.update_data_structures_pipe(ri_label, frq_label, frq)
+    update_data_structures_pipe(ri_label, frq_label, frq)
 
 
     # Residue specific data.
     ########################
 
     # Global data flag.
-    self.global_flag = 0
-
-    # Function type.
-    function_type = ds.run_types[ds.run_names.index(self.run)]
+    global_flag = 0
 
     # Specific back-calculate function setup.
-    back_calculate = self.relax.specific_setup.setup('back_calc', 
function_type)
-
-    # Loop over the sequence.
-    for i in xrange(len(ds.res[self.run])):
-        # Remap the data structure 'ds.res[self.run][i]'.
-        data = ds.res[self.run][i]
-
-        # Skip deselected residues.
-        if not data.select:
+    back_calculate = get_specific_fn('back_calc', pipes.get_type())
+
+    # Loop over the spins.
+    for spin in spin_loop():
+        # Skip deselected spins.
+        if not spin.select:
             continue
 
-        # Store a copy of all the data in 'ds.res[self.run][i]' for backing 
up if the back_calculation function fails.
-        back_up = deepcopy(data)
-
         # Initialise all data structures.
-        self.update_data_structures_spin(data, ri_label, frq_label, frq)
+        update_data_structures_spin(spin, ri_label, frq_label, frq)
 
         # Back-calculate the relaxation value.
-        try:
-            value = back_calculate(run=self.run, index=i, 
ri_label=self.ri_label, frq_label=frq_label, frq=self.frq)
-        except:
-            # Restore the data.
-            ds.res[self.run][i] = deepcopy(back_up)
-            del back_up
-            raise
+        value = back_calculate(spin=spin, ri_label=ri_label, 
frq_label=frq_label, frq=frq)
 
         # Update all data structures.
-        self.update_data_structures_spin(data, ri_label, frq_label, frq, 
value)
+        update_data_structures_spin(spin, ri_label, frq_label, frq, value)
 
 
 def copy(pipe_from=None, pipe_to=None, ri_label=None, frq_label=None):