[cclib-svn] SF.net SVN: cclib: [97] trunk/src/cclib/parser/g03parser.py

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

Revision: 97
Author:   baoilleach
Date:     2006-05-03 01:44:14 -0700 (Wed, 03 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=97&view=rev

Log Message:
-----------
Normalising the symmetries from Gaussian

Modified Paths:
--------------
    trunk/src/cclib/parser/g03parser.py
Modified: trunk/src/cclib/parser/g03parser.py
===================================================================
--- trunk/src/cclib/parser/g03parser.py	2006-05-01 21:03:55 UTC (rev 96)
+++ trunk/src/cclib/parser/g03parser.py	2006-05-03 08:44:14 UTC (rev 97)
@@ -37,7 +37,21 @@
     def __repr__(self):
         """Return a representation of the object."""
         return 'G03("%s")' % (self.filename)
+    
+    def normalisesym(self,label):
+        """Use standard symmetry labels instead of Gaussian labels.
 
+        To normalise:
+        (1) replace any G or U by their lowercase equivalent
+
+        >>> sym = G03("dummyfile").normalisesym
+        >>> labels = ['A1','AG','A1G']
+        >>> map(sym,labels)
+        ['A1', 'Ag', 'A1g']
+        """
+        ans = label.replace("U","u").replace("G","g") 
+        return ans
+
     def parse(self,fupdate=0.05,cupdate=0.002):
         """Extract information from the logfile."""
         inputfile = open(self.filename,"r")
@@ -219,7 +233,7 @@
                         self.logger.info("Creating attribute homos[]")
                     parts = line[17:].split()
                     for x in parts:
-                        self.mosyms[0].append(x.strip('()'))
+                        self.mosyms[0].append(self.normalisesym(x.strip('()')))
                         i+= 1 
                     line = inputfile.next()
                 if unres:
@@ -233,7 +247,7 @@
                             self.homos[1] = i-1 # 'HOMO' indexes the HOMO in the arrays
                         parts = line[17:].split()
                         for x in parts:
-                            self.mosyms[1].append(x.strip('()'))
+                            self.mosyms[1].append(self.normalisesym(x.strip('()')))
                             i+= 1
                         line = inputfile.next()
 


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