r8211 - in /1.3: generic_fns/structure/main.py prompt/structure.py -- December 12, 2008 - 16:07

Author: bugman
Date: Fri Dec 12 16:07:07 2008
New Revision: 8211

URL: http://svn.gna.org/viewcvs/relax?rev=8211&view=rev
Log:
Created a new arg 'combine_models' to the structure.load_spins() user 
function.

This will allow spins to be extracted separately for each model in an 
ensemble or for only one set
of spins for all structures.


Modified:
    1.3/generic_fns/structure/main.py
    1.3/prompt/structure.py

Modified: 1.3/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/main.py?rev=8211&r1=8210&r2=8211&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Fri Dec 12 16:07:07 2008
@@ -42,17 +42,20 @@
 
 
 
-def load_spins(spin_id=None, str_id=None, ave_pos=False):
+def load_spins(spin_id=None, str_id=None, combine_models=True, 
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 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
+    @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 combine_models:    A flag specifying if spins from only one 
structure of the ensemble
+                                or from all should be loaded.
+    @type combine_models:       bool
+    @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
     """
 
     # Test if the current data pipe exists.

Modified: 1.3/prompt/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/prompt/structure.py?rev=8211&r1=8210&r2=8211&view=diff
==============================================================================
--- 1.3/prompt/structure.py (original)
+++ 1.3/prompt/structure.py Fri Dec 12 16:07:07 2008
@@ -237,13 +237,15 @@
         generic_fns.structure.geometric.create_vector_dist(length=length, 
symmetry=symmetry, file=file, dir=dir, force=force)
 
 
-    def load_spins(self, spin_id=None, ave_pos=True):
+    def load_spins(self, spin_id=None, combine_models=True, ave_pos=True):
         """Load spins from the structure into the relax data store.
 
         Keyword Arguments
         ~~~~~~~~~~~~~~~~~
 
         spin_id:  The spin identification string.
+
+        combine_models:  A flag which specifies if spins from separate 
models should be combined.
 
         ave_pos:  A flag specifying if the position of the atom is to be 
averaged.
 
@@ -257,6 +259,9 @@
         spin systems within relax.  If spin_id is left as None, then all 
molecules, residues, and
         atoms will be placed within the data store.
 
+        If the combine_models flag is True, then the spins from only a 
single structure from the
+        ensemble of models will be taken.  If False, then spins will be 
loaded for each model.
+
         If the ave_pos flag is True, the average position of all structures 
will be loaded into the spin
         container.  If False, then the positions from all structures will be 
loaded.
 
@@ -286,6 +291,7 @@
         if self.__relax__.interpreter.intro:
             text = sys.ps3 + "structure.load_spins("
             text = text + "spin_id=" + `spin_id`
+            text = text + ", combine_models=" + `combine_models`
             text = text + ", ave_pos=" + `ave_pos` + ")"
             print text
 
@@ -293,12 +299,16 @@
         if spin_id != None and type(spin_id) != str:
             raise RelaxNoneStrError, ('spin identifier', spin_id)
 
+        # The model combining flag.
+        if type(combine_models) != bool:
+            raise RelaxBoolError, ('model combining flag', combine_models)
+
         # The average position flag.
         if type(ave_pos) != bool:
             raise RelaxBoolError, ('average position flag', ave_pos)
 
         # Execute the functional code.
-        generic_fns.structure.main.load_spins(spin_id=spin_id, 
ave_pos=ave_pos)
+        generic_fns.structure.main.load_spins(spin_id=spin_id, 
combine_models=combine_models, ave_pos=ave_pos)
 
 
     def read_pdb(self, file=None, dir=None, model=None, parser='scientific'):