r11308 - /1.3/generic_fns/rdc.py -- July 15, 2010 - 18:32

Author: bugman
Date: Thu Jul 15 18:32:33 2010
New Revision: 11308

URL: http://svn.gna.org/viewcvs/relax?rev=11308&view=rev
Log:
Small fixes and improvements to the rdc.back_calc() user function.

Align IDs are being used instead of RDC IDs so RDCs can be back-calculated 
even if measured RDCs are
not present.  And spin info is also being checked for better error reporting 
to the user.


Modified:
    1.3/generic_fns/rdc.py

Modified: 1.3/generic_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/rdc.py?rev=11308&r1=11307&r2=11308&view=diff
==============================================================================
--- 1.3/generic_fns/rdc.py (original)
+++ 1.3/generic_fns/rdc.py Thu Jul 15 18:32:33 2010
@@ -36,7 +36,7 @@
 from generic_fns.mol_res_spin import exists_mol_res_spin_data, return_spin, 
spin_loop
 from maths_fns.rdc import ave_rdc_tensor
 from physical_constants import dipolar_constant, return_gyromagnetic_ratio
-from relax_errors import RelaxError, RelaxNoRDCError, RelaxNoSequenceError, 
RelaxNoSpinError
+from relax_errors import RelaxError, RelaxNoRDCError, RelaxNoSequenceError, 
RelaxNoSpinError, RelaxSpinTypeError
 from relax_io import open_write_file, read_spin_data, write_spin_data
 from relax_warnings import RelaxWarning
 
@@ -49,14 +49,14 @@
     """
 
     # Arg check.
-    if align_id and align_id not in cdp.rdc_ids:
+    if align_id and align_id not in cdp.align_ids:
         raise RelaxError, "The alignment ID '%s' is not in the alignment ID 
list %s." % (align_id, cdp.align_ids)
 
     # Convert the align IDs to an array, or take all IDs.
     if align_id:
         align_ids = [align_id]
     else:
-        align_ids = cdp.rdc_ids
+        align_ids = cdp.align_ids
 
     # The weights.
     weights = ones(cdp.N, float64) / cdp.N
@@ -69,6 +69,10 @@
         # Skip spins with no bond vectors.
         if not hasattr(spin, 'bond_vect') and not hasattr(spin, 'xh_vect'):
             continue
+
+        # Check.
+        if not hasattr(spin, 'heteronuc_type'):
+            raise RelaxSpinTypeError
 
         # Alias.
         if hasattr(spin, 'bond_vect'):