[cclib-svn] SF.net SVN: cclib: [132] trunk/src/cclib/parser/gamessparser.py

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

Revision: 132
Author:   baoilleach
Date:     2006-05-19 14:13:29 -0700 (Fri, 19 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=132&view=rev

Log Message:
-----------
Normalised the aonames a little bit more. Have realised that it is not possible to normalise completely...oh well.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-19 20:50:15 UTC (rev 131)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-19 21:13:29 UTC (rev 132)
@@ -68,23 +68,27 @@
         
         >>> t = GAMESS("dummyfile")
         >>> data = ['    5  C  1  S   ', '    6  C  1  S   ',\
-                    '    7  C  1  S   ', '   56  C  1XXXX  ']
+                    '    7  C  1  S   ', '   56  C  1XXXX  ',\
+                    '  100  C  2  S   ' ]
         >>> print t.normalise_aonames(data)
-        ['C1_1S', 'C1_2S', 'C1_3S', 'C1_4XXXX']
+        ['C1_1S', 'C1_2S', 'C1_3S', 'C1_4XXXX', 'C2_1S']
         """
         p = re.compile("(\d+)\s*([A-Z][a-z]?)\s*(\d+)\s*([A-Z]+)")
         ans = []
 	i = 0
+	oldatom = "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()
 	    if g[3] in ['S','X','XX','XXX','XXXX']:
                 i += 1
+            if g[2]!=oldatom: # Reset for a new atom
+                i = 1
             aoname = "%s%s_%d%s" % (g[1],g[2],i,g[3])
+            oldatom = g[2]
             ans.append(aoname)
 	    
-	    
         return ans
     
     def parse(self):


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