[cclib-svn] SF.net SVN: cclib: [131] trunk/src/cclib/parser/gamessparser.py

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

Revision: 131
Author:   baoilleach
Date:     2006-05-19 13:50:15 -0700 (Fri, 19 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=131&view=rev

Log Message:
-----------
Normalised the numbering system for GAMESS so that it agrees with Gaussian. The specific orbital names are different but this is just a question of finding the correct mapping. Orbital names are now unique. See the wiki for more details on the specifics.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-19 17:29:54 UTC (rev 130)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-19 20:50:15 UTC (rev 131)
@@ -70,21 +70,21 @@
         >>> data = ['    5  C  1  S   ', '    6  C  1  S   ',\
                     '    7  C  1  S   ', '   56  C  1XXXX  ']
         >>> print t.normalise_aonames(data)
-        ['C1_1S', 'C1_2S', 'C1_3S', 'C1_1XXXX']
+        ['C1_1S', 'C1_2S', 'C1_3S', 'C1_4XXXX']
         """
         p = re.compile("(\d+)\s*([A-Z][a-z]?)\s*(\d+)\s*([A-Z]+)")
         ans = []
+	i = 0
         for line in listoflines:
             m = p.search(line.strip())
             assert m, "Cannot pick out the aoname from this information: %s" % line
-            
             g = m.groups()
-            i = 1
+	    if g[3] in ['S','X','XX','XXX','XXXX']:
+                i += 1
             aoname = "%s%s_%d%s" % (g[1],g[2],i,g[3])
-            while aoname in ans: # Ensures unique aoname
-                i += 1
-                aoname = "%s%s_%d%s" % (g[1],g[2],i,g[3])
             ans.append(aoname)
+	    
+	    
         return ans
     
     def parse(self):


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