r9792 - in /branches/bmrb: generic_fns/mol_res_spin.py prompt/spin.py -- October 26, 2009 - 19:08

Author: bugman
Date: Mon Oct 26 19:08:38 2009
New Revision: 9792

URL: http://svn.gna.org/viewcvs/relax?rev=9792&view=rev
Log:
Implemented the spin.element() user function.


Modified:
    branches/bmrb/generic_fns/mol_res_spin.py
    branches/bmrb/prompt/spin.py

Modified: branches/bmrb/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/mol_res_spin.py?rev=9792&r1=9791&r2=9792&view=diff
==============================================================================
--- branches/bmrb/generic_fns/mol_res_spin.py (original)
+++ branches/bmrb/generic_fns/mol_res_spin.py Mon Oct 26 19:08:38 2009
@@ -2200,6 +2200,41 @@
 
     # The sequence is the same.
     return True
+
+
+def set_spin_element(spin_id=None, element=None, force=False):
+    """Set the element type of the spins.
+
+    @keyword spin_id:   The spin identification string.
+    @type spin_id:      str
+    @keyword element:   The IUPAC element name.
+    @type element:      str
+    @keyword force:     A flag which if True will cause the element to be 
changed.
+    @type force:        bool
+    """
+
+    # Valid names (for NMR active spins).
+    valid_names = ['H',
+             'C',
+             'N',
+             'O',
+             'F',
+             'Na',
+             'P',
+             'Cd'
+    ]
+
+    # Check.
+    if element not in valid_names:
+        raise(RelaxError("The element name '%s' is not valid and should be 
one of the IUPAC names %s." % (element, valid_names)))
+
+
+    # Set the element name for the matching spins.
+    for spin, id in spin_loop(spin_id, return_id=True):
+        if hasattr(spin, 'element') and spin.element and not force:
+            warn(RelaxWarning("The element type of the spin '%s' is already 
set.  Set the force flag to True to rename." % id))
+        else:
+            spin.element = element
 
 
 def spin_id_to_data_list(id):

Modified: branches/bmrb/prompt/spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/prompt/spin.py?rev=9792&r1=9791&r2=9792&view=diff
==============================================================================
--- branches/bmrb/prompt/spin.py (original)
+++ branches/bmrb/prompt/spin.py Mon Oct 26 19:08:38 2009
@@ -30,7 +30,7 @@
 # relax module imports.
 from base_class import User_fn_class
 import check
-from generic_fns.mol_res_spin import copy_spin, create_pseudo_spin, 
create_spin, delete_spin, display_spin, id_string_doc, name_spin, number_spin
+from generic_fns.mol_res_spin import copy_spin, create_pseudo_spin, 
create_spin, delete_spin, display_spin, id_string_doc, name_spin, 
number_spin, set_spin_element
 
 
 class Spin(User_fn_class):
@@ -259,6 +259,51 @@
 
         # Execute the functional code.
         display_spin(spin_id=spin_id)
+
+
+    def element(self, spin_id=None, element=None, force=False):
+        """Set the element type of the spin.
+
+        Keyword Arguments
+        ~~~~~~~~~~~~~~~~~
+
+        spin_id:  The spin identification string corresponding to one or 
more spins.
+
+        element:  The IUPAC element name.
+
+        force:  A flag which if True will cause the element to be changed.
+
+
+        Description
+        ~~~~~~~~~~~
+
+        This function allows the element type of the spins to be set.
+
+
+        Examples
+        ~~~~~~~~
+
+        The set all spins of residue 1 to be carbons, type one of:
+
+        relax> spin.element('@1', 'C', force=True)
+        relax> spin.element(spin_id='@1', element='C', force=True)
+        """
+
+        # Function intro text.
+        if self.__relax__.interpreter.intro:
+            text = sys.ps3 + "spin.element("
+            text = text + "spin_id=" + repr(spin_id)
+            text = text + ", element=" + repr(element)
+            text = text + ", force=" + repr(force) + ")"
+            print(text)
+
+        # The argument checks.
+        check.is_str(spin_id, 'spin identification string', can_be_none=True)
+        check.is_str(element, 'IUPAC element name')
+        check.is_bool(force, 'force flag')
+
+        # Execute the functional code.
+        set_spin_element(spin_id=spin_id, element=element, force=force)
 
 
     def name(self, spin_id=None, name=None, force=False):