r16949 - /branches/interatomic/auto_analyses/dauvergne_protocol.py -- June 19, 2012 - 11:24

Author: bugman
Date: Tue Jun 19 11:24:39 2012
New Revision: 16949

URL: http://svn.gna.org/viewcvs/relax?rev=16949&view=rev
Log:
Modified the check_args() method of the dauvergne_protocol model-free 
auto-analysis for the new data.

The heteronuc_type and proton_type are now in the spin's isotope variable, 
and the bond length 'r'
is now the interatomic distance variable 'r'.  All spin containers and 
interatomic data containers
are being checked.


Modified:
    branches/interatomic/auto_analyses/dauvergne_protocol.py

Modified: branches/interatomic/auto_analyses/dauvergne_protocol.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/auto_analyses/dauvergne_protocol.py?rev=16949&r1=16948&r2=16949&view=diff
==============================================================================
--- branches/interatomic/auto_analyses/dauvergne_protocol.py (original)
+++ branches/interatomic/auto_analyses/dauvergne_protocol.py Tue Jun 19 
11:24:39 2012
@@ -29,7 +29,8 @@
 # relax module imports.
 from float import floatAsByteArray
 from info import Info_box; info = Info_box()
-from generic_fns.mol_res_spin import exists_mol_res_spin_data, 
generate_spin_id, spin_index_loop, spin_loop
+from generic_fns.interatomic import interatomic_loop
+from generic_fns.mol_res_spin import exists_mol_res_spin_data, 
generate_spin_id, return_spin, spin_index_loop, spin_loop
 from generic_fns.pipes import cdp_name, get_pipe, has_pipe, pipe_names, 
switch
 from generic_fns import selection
 from prompt.interpreter import Interpreter
@@ -287,24 +288,27 @@
             if not spin.select:
                 continue
 
-            # Print.
-            print("Checking spin '%s'." % spin_id)
-
-            # Test if the bond length has been set.
-            if not hasattr(spin, 'r') or spin.r == None:
-                raise RelaxNoValueError("bond length")
-
             # Test if the CSA value has been set.
             if not hasattr(spin, 'csa') or spin.csa == None:
-                raise RelaxNoValueError("CSA")
-
-            # Test if the heteronucleus type has been set.
-            if not hasattr(spin, 'heteronuc_type') or spin.heteronuc_type == 
None:
-                raise RelaxNoValueError("heteronucleus type")
-
-            # Test if the proton type has been set.
-            if not hasattr(spin, 'proton_type') or spin.proton_type == None:
-                raise RelaxNoValueError("proton type")
+                raise RelaxNoValueError("CSA", spin_id=spin_id)
+
+            # Test if the isotope type has been set.
+            if not hasattr(spin, 'isotope') or spin.isotope == None:
+                raise RelaxNoValueError("nuclear isotope type", 
spin_id=spin_id)
+
+        # Interatomic vars.
+        for interatom in interatomic_loop():
+            # Get the corresponding spins.
+            spin1 = return_spin(interatom.spin_id1)
+            spin2 = return_spin(interatom.spin_id2)
+
+            # Skip deselected spins.
+            if not spin1.select or not spin2.select:
+                continue
+
+            # Test if the interatomic distance has been set.
+            if not hasattr(interatom, 'r') or interatom.r == None:
+                raise RelaxNoValueError("interatomic distance", 
spin_id=interatom.spin_id1, spin_id2=interatom.spin_id2)
 
         # Min vars.
         if not isinstance(self.grid_inc, int):