r18481 - in /trunk: generic_fns/structure/main.py user_functions/structure.py -- February 18, 2013 - 17:56

Author: bugman
Date: Mon Feb 18 17:56:39 2013
New Revision: 18481

URL: http://svn.gna.org/viewcvs/relax?rev=18481&view=rev
Log:
Implemented the structure.add_model user function.


Modified:
    trunk/generic_fns/structure/main.py
    trunk/user_functions/structure.py

Modified: trunk/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/structure/main.py?rev=18481&r1=18480&r2=18481&view=diff
==============================================================================
--- trunk/generic_fns/structure/main.py (original)
+++ trunk/generic_fns/structure/main.py Mon Feb 18 17:56:39 2013
@@ -77,6 +77,28 @@
 
     # Add the atoms.
     cdp.structure.add_atom(mol_name=mol_name, atom_name=atom_name, 
res_name=res_name, res_num=res_num, pos=pos, element=element, 
atom_num=atom_num, chain_id=chain_id, segment_id=segment_id, 
pdb_record=pdb_record)
+
+
+def add_model():
+    """Add a new model to the empty structural data object."""
+
+    # Test if the current data pipe exists.
+    pipes.test()
+
+    # Place the structural object into the relax data store if needed.
+    if not hasattr(cdp, 'structure'):
+        cdp.structure = Internal()
+
+    # The structural object can only be the internal object.
+    if cdp.structure.id != 'internal':
+        raise RelaxError("Models can only be added to the internal 
structural object.")
+
+    # Check the structural object is empty.
+    if cdp.structure.num_molecules() != 0:
+        raise RelaxError("The internal structural object is not empty.")
+
+    # Add a model.
+    cdp.structure.structural_data.add_item()
 
 
 def connect_atom(index1=None, index2=None):

Modified: trunk/user_functions/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/user_functions/structure.py?rev=18481&r1=18480&r2=18481&view=diff
==============================================================================
--- trunk/user_functions/structure.py (original)
+++ trunk/user_functions/structure.py Mon Feb 18 17:56:39 2013
@@ -124,6 +124,20 @@
 uf.menu_text = "&add_atom"
 uf.gui_icon = "oxygen.actions.list-add-relax-blue"
 uf.wizard_size = (800, 600)
+uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + '2JK4.png'
+
+
+# The structure.add_model user function.
+uf = uf_info.add_uf('structure.add_model')
+uf.title = "Add a new model."
+uf.title_short = "Model creation."
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This allows new models to be added to the 
internal structural object.  Note that no structural information is allowed 
to be present")
+uf.backend = generic_fns.structure.main.add_model
+uf.menu_text = "&add_model"
+uf.gui_icon = "oxygen.actions.list-add-relax-blue"
+uf.wizard_size = (700, 400)
 uf.wizard_image = WIZARD_IMAGE_PATH + 'structure' + sep + '2JK4.png'