r6666 - in /branches/rdc_analysis/generic_fns/structure: internal.py main.py -- July 04, 2008 - 15:53

Author: bugman
Date: Fri Jul  4 15:53:26 2008
New Revision: 6666

URL: http://svn.gna.org/viewcvs/relax?rev=6666&view=rev
Log:
Added the ability to select the structure to load the spins from in the 
load_spins() main method.


Modified:
    branches/rdc_analysis/generic_fns/structure/internal.py
    branches/rdc_analysis/generic_fns/structure/main.py

Modified: branches/rdc_analysis/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/internal.py?rev=6666&r1=6665&r2=6666&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/internal.py (original)
+++ branches/rdc_analysis/generic_fns/structure/internal.py Fri Jul  4 
15:53:26 2008
@@ -374,12 +374,15 @@
             struct.bonded[index2].append(index1)
 
 
-    def atom_loop(self, atom_id=None, model_num_flag=False, 
mol_name_flag=False, res_num_flag=False, res_name_flag=False, 
atom_num_flag=False, atom_name_flag=False, element_flag=False, 
pos_flag=False):
+    def atom_loop(self, atom_id=None, str_id=None, model_num_flag=False, 
mol_name_flag=False, res_num_flag=False, res_name_flag=False, 
atom_num_flag=False, atom_name_flag=False, element_flag=False, 
pos_flag=False):
         """Generator function for looping over all atoms in the internal 
relax structural object.
 
         @keyword atom_id:           The molecule, residue, and atom 
identifier string.  Only atoms
                                     matching this selection will be yielded.
         @type atom_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 model_num_flag:    A flag which if True will cause the 
model number to be yielded.
         @type model_num_flag:       bool
         @keyword mol_name_flag:     A flag which if True will cause the 
molecule name to be yielded.

Modified: branches/rdc_analysis/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/main.py?rev=6666&r1=6665&r2=6666&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/main.py (original)
+++ branches/rdc_analysis/generic_fns/structure/main.py Fri Jul  4 15:53:26 
2008
@@ -40,11 +40,14 @@
 
 
 
-def load_spins(spin_id=None):
+def load_spins(spin_id=None, str_id=None):
     """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
     """
 
     # Test if the current data pipe exists.
@@ -59,7 +62,7 @@
     cdp = ds[ds.current_pipe]
 
     # Loop over all atoms of the spin_id selection.
-    for mol_name, res_num, res_name, atom_num, atom_name, element, pos in 
cdp.structure.atom_loop(atom_id=spin_id, 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):
+    for 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, 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):
         # Initialise the identification string.
         id = ''