[cclib-svn] SF.net SVN: cclib: [66] trunk/src/cclib/parser/gamessparser.py

[<bao...@us...>]

Revision: 66
Author:   baoilleach
Date:     2006-04-14 07:23:25 -0700 (Fri, 14 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=66&view=rev

Log Message:
-----------
Added function and doctests for normalising symmetry...but I forgot to call it...oh well, next time.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-04-14 01:07:57 UTC (rev 65)
+++ trunk/src/cclib/parser/gamessparser.py	2006-04-14 14:23:25 UTC (rev 66)
@@ -38,6 +38,26 @@
         """Return a representation of the object."""
         return 'GAMESS("%s")' % (self.filename)
 
+    def normalisesym(self,label):
+        """Normalise the symmetries used by GAMESS.
+
+        To normalise, two rules need to be applied:
+        (1) Occurences of U/G in the 2/3 position of the label
+            must be lower-cased
+        (2) Two single quotation marks must be replaced by a double
+
+        >>> t = GAMESS("dummyfile").normalisesym
+        >>> labels = ['A','A1','A1G',"A'","A''","AG"]
+        >>> answers = map(t,labels)
+        >>> print answers
+        ['A', 'A1', 'A1g', "A'", 'A"', 'Ag']
+        """
+        if label[1:] == "''":
+            end = '"'
+        else:
+            end = label[1:].replace("U","u").replace("G","g")
+        return label[0] + end
+
     def parse(self):
         """Extract information from the logfile."""
         inputfile = open(self.filename,"r")


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