[cclib-svn] SF.net SVN: cclib: [78] trunk/src/cclib/parser/adfparser.py

[<ate...@us...>]

Revision: 78
Author:   atenderholt
Date:     2006-04-21 00:10:27 -0700 (Fri, 21 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=78&view=rev

Log Message:
-----------
Made moenergies and mosyms parsing of dvb_un_sp.adfout work.

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-04-21 01:02:57 UTC (rev 77)
+++ trunk/src/cclib/parser/adfparser.py	2006-04-21 07:10:27 UTC (rev 78)
@@ -236,8 +236,8 @@
               
               homoa=None
               homob=None
-              
-              while len(line)>1:
+
+              while len(line)==77:
                 info=line.split()
                 if len(info)==5: #this is restricted
                   self.mosyms[0].append(self.normalisesym(info[0]))
@@ -247,8 +247,9 @@
                       self.homos=[len(self.moenergies[0])-2]
                   line=inputfile.next()
                 elif len(info)==6: #this is unrestricted
-                  self.moenergies.append([])
-                  self.mosyms.append([])
+                  if len(self.moenergies)<2: #if we don't have space, create it
+                    self.moenergies.append([])
+                    self.mosyms.append([])
                   if info[2]=='A':
                     self.mosyms[0].append(self.normalisesym(info[0]))
                     self.moenergies[0].append(convertor(float(info[4]),'hartree','eV'))
@@ -265,12 +266,19 @@
                   
                 else: #different number of lines
                   print "Error",info
+
               if len(info)==6: #still unrestricted, despite being out of loop
                 self.logger.info("Creating attribute homos[]")
                 self.homos=[homoa,homob]
-                    
-              self.moenergies=Numeric.array(self.moenergies,"f")
-              
+
+#                tempa=Numeric.array(self.moenergies[0],"f")
+#                tempb=Numeric.array(self.moenergies[1],"f")
+#                self.moenergies=[tempa,tempb]
+#              elif len(info)==5:
+#                self.moenergies=[
+
+              temp=Numeric.array(self.moenergies,"f")
+              self.moenergies=temp
 #             if line[1:19]=='Orbital symmetries' and not hasattr(self,"mosyms"):
 # # Extracting orbital symmetries
 #                 if self.progress and random.random()<fupdate:


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