r26664 - in /branches/frame_order_cleanup: ./ pipe_control/structure/mass.py -- November 20, 2014 - 15:37

Author: bugman
Date: Thu Nov 20 15:37:01 2014
New Revision: 26664

URL: http://svn.gna.org/viewcvs/relax?rev=26664&view=rev
Log:
Merged revisions 26662 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r26662 | bugman | 2014-11-20 15:27:47 +0100 (Thu, 20 Nov 2014) | 7 lines
  
  Added the missing_error keyword argument to the pipe_centre_of_mass() 
function.
  
  This is from the pipe_control.structure.mass module.  The new keyword 
controls what happens with the
  absence of structural data.  The 
pipe_control.structure.checks.check_structure() function is now
  being used to either throw a warning and return [0, 0, 0] or to raise a 
RelaxError.
........

Modified:
    branches/frame_order_cleanup/   (props changed)
    branches/frame_order_cleanup/pipe_control/structure/mass.py

Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Nov 20 15:37:01 2014
@@ -1 +1 @@
-/trunk:1-26659
+/trunk:1-26662

Modified: branches/frame_order_cleanup/pipe_control/structure/mass.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/structure/mass.py?rev=26664&r1=26663&r2=26664&view=diff
==============================================================================
--- branches/frame_order_cleanup/pipe_control/structure/mass.py (original)
+++ branches/frame_order_cleanup/pipe_control/structure/mass.py Thu Nov 20 
15:37:01 2014
@@ -26,9 +26,10 @@
 from lib.errors import RelaxNoPdbError
 from lib.structure.mass import centre_of_mass
 from lib.warnings import RelaxWarning
+from pipe_control.structure.checks import check_structure
 
 
-def pipe_centre_of_mass(atom_id=None, model=None, return_mass=False, 
verbosity=1):
+def pipe_centre_of_mass(atom_id=None, model=None, return_mass=False, 
verbosity=1, missing_error=True):
     """Calculate and return the centre of mass of the structures in the 
current data pipe.
 
     @keyword atom_id:       The molecule, residue, and atom identifier 
string.  Only atoms matching this selection will be used.
@@ -39,13 +40,18 @@
     @type return_mass:      bool
     @keyword verbosity:     The amount of text to print out.  0 results in 
no printouts, 1 the full amount.
     @type verbosity:        int
+    @keyword missing_error: A flag which if True will cause an error to be 
raised if structural data is absent.  Otherwise if False, a warning will be 
given and the CoM of [0, 0, 0] will be returned.
+    @type missing_error:    bool
     @return:                The centre of mass vector, and additionally the 
mass.
     @rtype:                 list of 3 floats (or tuple of a list of 3 floats 
and one float)
     """
 
     # Test if a structure has been loaded.
-    if not hasattr(cdp, 'structure') or cdp.structure.num_models() == 0:
-        raise RelaxNoPdbError
+    if missing_error:
+        check_structure()
+    else:
+        if not check_structure(escalate=1):
+            return [0.0, 0.0, 0.0]
 
     # The selection object.
     selection = cdp.structure.selection(atom_id=atom_id)