r7144 - /branches/rdc_analysis/generic_fns/pcs.py -- August 11, 2008 - 18:12

Author: bugman
Date: Mon Aug 11 14:53:55 2008
New Revision: 7144

URL: http://svn.gna.org/viewcvs/relax?rev=7144&view=rev
Log:
Implemented the generic_fns.pcs.centre() function.


Modified:
    branches/rdc_analysis/generic_fns/pcs.py

Modified: branches/rdc_analysis/generic_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/pcs.py?rev=7144&r1=7143&r2=7144&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/pcs.py (original)
+++ branches/rdc_analysis/generic_fns/pcs.py Mon Aug 11 14:53:55 2008
@@ -31,7 +31,7 @@
 from data import Relax_data_store; ds = Relax_data_store()
 from generic_fns import pipes
 from generic_fns.mol_res_spin import exists_mol_res_spin_data, 
generate_spin_id_data_array, return_spin, spin_index_loop, spin_loop
-from relax_errors import RelaxError, RelaxNoResError, RelaxNoPCSError, 
RelaxNoPipeError, RelaxNoSequenceError, RelaxNoSpinError, RelaxPCSError
+from relax_errors import RelaxError, RelaxNoPdbError, RelaxNoResError, 
RelaxNoPCSError, RelaxNoPipeError, RelaxNoSequenceError, RelaxNoSpinError, 
RelaxPCSError
 from relax_io import extract_data, strip
 
 
@@ -209,6 +209,32 @@
 
         # Update all data structures.
         self.update_data_structures_spin(data, ri_label, frq_label, frq, 
value)
+
+
+def centre(atom_id=None):
+    """Specify the atom in the loaded structure corresponding to the 
paramagnetic centre.
+
+    @keyword atom_id:   The atom identification string.
+    @type atom_id:      str
+    """
+
+    # Test if the current data pipe exists.
+    if not ds.current_pipe:
+        raise RelaxNoPipeError
+
+    # Alias the current data pipe.
+    cdp = ds[ds.current_pipe]
+
+    # Test if the structure has been loaded.
+    if not hasattr(cdp, 'structure'):
+        raise RelaxNoPdbError
+
+    # Test the centre has already been set.
+    if hasattr(cdp, 'paramagnetic_centre'):
+        raise RelaxError, "The paramagnetic centre has already been set to 
the atom " + `cdp.paramagnetic_centre` + "."
+
+    # Set the centre.
+    cdp.paramagnetic_centre = atom_id
 
 
 def copy(pipe_from=None, pipe_to=None, ri_label=None, frq_label=None):