r6787 - /1.3/generic_fns/structure/main.py -- July 07, 2008 - 13:52

Author: bugman
Date: Mon Jul  7 13:52:16 2008
New Revision: 6787

URL: http://svn.gna.org/viewcvs/relax?rev=6787&view=rev
Log:
Started to redesign the vectors() function.


Modified:
    1.3/generic_fns/structure/main.py

Modified: 1.3/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/main.py?rev=6787&r1=6786&r2=6787&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Mon Jul  7 13:52:16 2008
@@ -210,19 +210,26 @@
     spin.xh_vect = xh_vect
 
 
-def vectors(proton=None, spin_id=None, verbosity=1, unit=True):
-    """Function for calculating/extracting the XH unit vector from the 
loaded structure.
-
-    @param proton:      The name of the proton attached to the spin, as 
given in the structural
-                        file.
-    @type proton:       str
-    @param spin_id:     The molecule, residue, and spin identifier string.
-    @type spin_id:      str
-    @param verbosity:   The higher the value, the more information is 
printed to screen.
-    @type verbosity:    int
-    @keyword unit:      A flag which if set will cause the function to 
return the unit XH vector
-                        rather than the full vector.
-    @type unit:         bool
+def vectors(attached=None, spin_id=None, struct_index=None, verbosity=1, 
ave=True, unit=True):
+    """Extract the bond vectors from the loaded structures.
+
+    @keyword attached:      The name of the atom attached to the spin, as 
given in the structural
+                            file.  Regular expression can be used, for 
example 'H*'.  This uses
+                            relax rather than Python regular expression 
(i.e. shell like syntax).
+    @type attached:         str
+    @keyword spin_id:       The spin identifier string.
+    @type spin_id:          str
+    @keyword struct_index:  The index of the structure to extract the vector 
from.  If None, all
+                            vectors will be extracted.
+    @type struct_index:     str
+    @keyword verbosity:     The higher the value, the more information is 
printed to screen.
+    @type verbosity:        int
+    @keyword ave:           A flag which if True will cause the average of 
all vectors to be
+                            extracted.
+    @type ave:              bool
+    @keyword unit:          A flag which if True will cause the function to 
calculate the unit
+                            vectors.
+    @type unit:             bool
     """
 
     # Alias the current data pipe.
@@ -238,10 +245,22 @@
 
     # Print out.
     if verbosity:
-        if cdp.structure.num_models() > 1:
-            print "\nCalculating and averaging the following unit XH vectors 
from all models:"
+        # Multiple structures loaded.
+        if cdp.structure.num_structures() > 1:
+            if struct_index:
+                print "Extracting vectors for structure " + `struct_index` + 
"."
+            else:
+                print "Extracting vectors for all structures."
+                if ave:
+                    print "\nAveraging all vectors."
+
+        # Single structure loaded.
         else:
-            print "\nCalculating the following unit XH vectors from the 
structure:"
+            print "\nExtracting vectors from the single structure."
+
+        # Unit vectors.
+        if unit:
+            print "Calculating the unit vector."
 
     # Header print out.
     write_header(sys.stdout, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, spin_num_flag=True, spin_name_flag=True)