r10073 - in /1.3: generic_fns/pcs.py prompt/pcs.py -- December 08, 2009 - 16:40

Author: bugman
Date: Tue Dec  8 16:40:42 2009
New Revision: 10073

URL: http://svn.gna.org/viewcvs/relax?rev=10073&view=rev
Log:
The PCS centre can now be forcefully overwritten.


Modified:
    1.3/generic_fns/pcs.py
    1.3/prompt/pcs.py

Modified: 1.3/generic_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/pcs.py?rev=10073&r1=10072&r2=10073&view=diff
==============================================================================
--- 1.3/generic_fns/pcs.py (original)
+++ 1.3/generic_fns/pcs.py Tue Dec  8 16:40:42 2009
@@ -135,7 +135,7 @@
         spin.relax_sim_data.append(values)
 
 
-def centre(pos=None, atom_id=None, pipe=None, ave_pos=False):
+def centre(pos=None, atom_id=None, pipe=None, ave_pos=False, force=False):
     """Specify the atom in the loaded structure corresponding to the 
paramagnetic centre.
 
     @keyword pos:       The atomic position.  If set, the atom_id string 
will be ignored.
@@ -144,9 +144,9 @@
     @type atom_id:      str
     @keyword pipe:      An alternative data pipe to extract the paramagnetic 
centre from.
     @type pipe:         None or str
-    @keyword ave_pos:   A flag which if True causes the atomic positions 
from multiple models to be
-                        averaged.
+    @keyword ave_pos:   A flag which if True causes the atomic positions 
from multiple models to be averaged.
     @type ave_pos:      bool
+    @keyword force:     A flag which if True will cause the current PCS 
centre to be overwritten.
     """
 
     # The data pipe.
@@ -164,7 +164,7 @@
         raise RelaxNoPdbError
 
     # Test the centre has already been set.
-    if hasattr(cdp, 'paramagnetic_centre'):
+    if not force and hasattr(cdp, 'paramagnetic_centre'):
         raise RelaxError("The paramagnetic centre has already been set to 
the coordinates " + repr(cdp.paramagnetic_centre) + ".")
 
     # Position is supplied.

Modified: 1.3/prompt/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/prompt/pcs.py?rev=10073&r1=10072&r2=10073&view=diff
==============================================================================
--- 1.3/prompt/pcs.py (original)
+++ 1.3/prompt/pcs.py Tue Dec  8 16:40:42 2009
@@ -59,7 +59,7 @@
         pcs.back_calc(align_id=align_id)
 
 
-    def centre(self, pos=None, atom_id=None, pipe=None, ave_pos=True):
+    def centre(self, pos=None, atom_id=None, pipe=None, ave_pos=True, 
force=False):
         """Specify which atom is the paramagnetic centre.
 
         Keyword Arguments
@@ -72,6 +72,8 @@
         pipe:  The data pipe containing the structures to extract the centre 
from.
 
         ave_pos:  A flag specifying if the position of the atom is to be 
averaged across all models.
+
+        force:  A flag which if True will cause the current PCS centre to be 
overwritten.
 
 
         Description
@@ -118,7 +120,8 @@
             text = text + "pos=" + repr(pos)
             text = text + ", atom_id=" + repr(atom_id)
             text = text + ", pipe=" + repr(pipe)
-            text = text + ", ave_pos=" + repr(ave_pos) + ")"
+            text = text + ", ave_pos=" + repr(ave_pos)
+            text = text + ", force=" + repr(force) + ")"
             print(text)
 
         # The argument checks.
@@ -126,9 +129,10 @@
         arg_check.is_str(atom_id, 'atom ID string', can_be_none=True)
         arg_check.is_str(pipe, 'data pipe', can_be_none=True)
         arg_check.is_bool(ave_pos, 'average position flag')
-
-        # Execute the functional code.
-        pcs.centre(pos=pos, atom_id=atom_id, pipe=pipe, ave_pos=ave_pos)
+        arg_check.is_bool(force, 'force flag')
+
+        # Execute the functional code.
+        pcs.centre(pos=pos, atom_id=atom_id, pipe=pipe, ave_pos=ave_pos, 
force=force)
 
 
     def copy(self, pipe_from=None, pipe_to=None, align_id=None):