[cclib-svn] SF.net SVN: cclib: [74] trunk/src/cclib/parser/adfparser.py

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

Revision: 74
Author:   baoilleach
Date:     2006-04-17 08:28:13 -0700 (Mon, 17 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=74&view=rev

Log Message:
-----------
Added code to normalise the symmetry for every possible case. Wasn't sure what to do with the symmetries labelled using greek letters, e.g. delta. Considered using unicode characters, but in the end just used the word delta.

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-04-15 09:28:56 UTC (rev 73)
+++ trunk/src/cclib/parser/adfparser.py	2006-04-17 15:28:13 UTC (rev 74)
@@ -38,6 +38,36 @@
         """Return a representation of the object."""
         return 'ADF("%s")' % (self.filename)
 
+    def normalisesym(self,label):
+        """Use standard symmetry labels instead of ADF labels.
+
+        To normalise:
+        (1) any periods are removed (except in the case of greek letters)
+        (2) XXX is replaced by X, and a " added.
+        (3) XX is replaced by X, and a ' added.
+        (4) The greek letters Sigma, Pi, Delta and Phi are replaced by
+            their lowercase equivalent.
+
+        >>> sym = ADF("dummyfile").normalisesym
+        >>> labels = ['A','s','A1','A1.g','Sigma','Pi','Delta','Phi','Sigma.g','A.g','AA','AAA','EE1','EEE1']
+        >>> map(sym,labels)
+        ['A', 's', 'A1', 'A1g', 'sigma', 'pi', 'delta', 'phi', 'sigma.g', 'Ag', "A'", 'A"', "E1'", 'E1"']
+        """
+        greeks = ['Sigma','Pi','Delta','Phi']
+        for greek in greeks:
+            if label.startswith(greek):
+                return label.lower()
+            
+        ans = label.replace(".","")
+        l = len(ans)
+        if l>1 and ans[0]==ans[1]: # Python only tests the second condition if the first is true
+            if l>2 and ans[1]==ans[2]:
+                ans = ans.replace(ans[0]*3,ans[0]) + '"'
+            else:
+                ans = ans.replace(ans[0]*2,ans[0]) + "'"
+        return ans
+        
+
     def parse(self,fupdate=0.05,cupdate=0.002):
         """Extract information from the logfile."""
         inputfile = open(self.filename,"r")
@@ -207,7 +237,7 @@
               while len(line)>1:
                 info=line.split()
                 if len(info)==5: #this is restricted
-                  self.mosyms[0].append(info[0].replace('.',''))
+                  self.mosyms[0].append(self.normalisesym(info[0]))
                   self.moenergies[0].append(convertor(float(info[3]),'hartree','eV'))
                   if info[2]=='0.00' and not hasattr(self,'homos'):
                       self.logger.info("Creating attribute homos[]")
@@ -656,5 +686,5 @@
         assert len(self.traj)==len(self.trajSummary)
         
 if __name__=="__main__":
-    import doctest,parser
-    doctest.testmod(parser,verbose=False)
+    import doctest,adfparser
+    doctest.testmod(adfparser,verbose=False)


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