r18465 - in /trunk: generic_fns/structure/main.py user_functions/structure.py -- February 13, 2013 - 16:42

Author: bugman
Date: Wed Feb 13 16:42:50 2013
New Revision: 18465

URL: http://svn.gna.org/viewcvs/relax?rev=18465&view=rev
Log:
Added the mol_name_target argument to the structure.load_spins user function.

This allows spins from different molecules to be placed together in the same 
molecule container in
the relax data store.


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=18465&r1=18464&r2=18465&view=diff
==============================================================================
--- trunk/generic_fns/structure/main.py (original)
+++ trunk/generic_fns/structure/main.py Wed Feb 13 16:42:50 2013
@@ -334,13 +334,15 @@
     write_data(out=sys.stdout, headings=["Spin_ID", "Position"], data=data)
 
 
-def load_spins(spin_id=None, str_id=None, ave_pos=False):
+def load_spins(spin_id=None, str_id=None, mol_name_target=None, 
ave_pos=False):
     """Load the spins from the structural object into the relax data store.
 
     @keyword spin_id:           The molecule, residue, and spin identifier 
string.
     @type spin_id:              str
     @keyword str_id:            The structure identifier.  This can be the 
file name, model number, or structure number.
     @type str_id:               int or str
+    @keyword mol_name:          The name of target molecule container, 
overriding the name of the loaded structures
+    @type mol_name:             str or None
     @keyword ave_pos:           A flag specifying if the average atom 
position or the atom position from all loaded structures is loaded into the 
SpinContainer.
     @type ave_pos:              bool
     """
@@ -368,6 +370,10 @@
 
     # Loop over all atoms of the spin_id selection.
     for model_num, mol_name, res_num, res_name, atom_num, atom_name, 
element, pos in cdp.structure.atom_loop(atom_id=spin_id, str_id=str_id, 
model_num_flag=True, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, atom_num_flag=True, atom_name_flag=True, 
element_flag=True, pos_flag=True, ave=ave_pos):
+        # Override the molecule name.
+        if mol_name_target:
+            mol_name = mol_name_target
+
         # Update the model info.
         if last_model != model_num:
             model_index = model_index + 1
@@ -398,7 +404,10 @@
 
         # Append all the spin ID info for the first model for printing later.
         if model_index == 0:
-            mol_names.append(mol_name)
+            if mol_name_target:
+                mol_names.append(mol_name_target)
+            else:
+                mol_names.append(mol_name)
             res_nums.append(res_num)
             res_names.append(res_name)
             spin_nums.append(atom_num)

Modified: trunk/user_functions/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/user_functions/structure.py?rev=18465&r1=18464&r2=18465&view=diff
==============================================================================
--- trunk/user_functions/structure.py (original)
+++ trunk/user_functions/structure.py Wed Feb 13 16:42:50 2013
@@ -428,6 +428,12 @@
     desc = "The spin identification string for the selective loading of 
certain spins into the relax data store.",
     wiz_combo_choices = ["@N", "@C", "@H", "@O", "@P", "@NE1", "@HE1", 
":A@C2", ":A@C8", ":G@N1", ":G@C8", ":C@C5", ":C@C5", ":U@N3", ":U@C5", 
":U@C6"],
     can_be_none = True
+)
+uf.add_keyarg(
+    name = "mol_name_target",
+    py_type = "str",
+    desc_short = "target molecule name",
+    desc = "The name of target molecule container, overriding the name of 
the loaded structures."
 )
 uf.add_keyarg(
     name = "ave_pos",