r5904 - /1.3/generic_fns/structure/main.py -- April 21, 2008 - 11:33

Author: bugman
Date: Mon Apr 21 11:33:49 2008
New Revision: 5904

URL: http://svn.gna.org/viewcvs/relax?rev=5904&view=rev
Log:
Some improvements to the vectors() function.  It doesn't work yet though.


Modified:
    1.3/generic_fns/structure/main.py

Modified: 1.3/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/main.py?rev=5904&r1=5903&r2=5904&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Mon Apr 21 11:33:49 2008
@@ -22,7 +22,7 @@
 
 # Python module imports.
 from math import sqrt
-from numpy import dot
+from numpy import dot, ndarray
 from os import F_OK, access
 import sys
 from warnings import warn
@@ -238,14 +238,32 @@
         if not spin.select:
             continue
 
-        # The atom identification string.
-        atom_id = generate_spin_id(mol_name, res_num, res_name, spin.num, 
spin.name)
-
-        # Get the attached proton.
-        atom_num, atom_name, element, pos = 
cdp.structure.attached_atom(atom_id=atom_id, attached_atom=proton)
+        # The spin identification string.
+        spin_id = generate_spin_id(mol_name, res_num, res_name, spin.num, 
spin.name)
+
+        # The XH vector already exists.
+        if hasattr(spin, 'xh_vect'):
+            warn(RelaxWarning("The XH vector for the spin " + `spin_id` + " 
already exists"))
+            continue
+
+        # Get the attached proton info.
+        bonded_num, bonded_name, bonded_element, bonded_pos = 
cdp.structure.attached_atom(atom_id=spin_id, attached_atom=proton)
+
+        # No attached proton.
+        if (bonded_num, bonded_name, bonded_element, bonded_pos) == (None, 
None, None, None):
+            continue
+
+        # Convert the bonded_pos into a list if only a single model is being 
used.
+        if type(bonded_pos) == ndarray:
+            bonded_pos = [bonded_pos]
 
         # Print out.
-        print atom_num, atom_name, element, pos
+        print bonded_num, bonded_name, bonded_element, bonded_pos
+
+
+
+
+
 
     # Loop over all the structural data.
     first_model = None