[cclib-svn] SF.net SVN: cclib: [90] trunk/src/cclib/parser/adfparser.py

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

Revision: 90
Author:   atenderholt
Date:     2006-04-25 11:09:30 -0700 (Tue, 25 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=90&view=rev

Log Message:
-----------
Removed some commented out gaussian parts from the adfparser

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-04-25 05:31:06 UTC (rev 89)
+++ trunk/src/cclib/parser/adfparser.py	2006-04-25 18:09:30 UTC (rev 90)
@@ -258,98 +258,7 @@
 
               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:
-#                     step=inputfile.tell()
-#                     if step!=oldstep:
-#                         self.progress.update(step,"MO Symmetries")
-#                         oldstep=step
-#                         
-#                 self.logger.info("Creating attribute mosyms[[]]")
-#                 self.mosyms = [[]]
-#                 line = inputfile.next()
-#                 unres = False
-#                 if line.find("Alpha Orbitals")==1:
-#                     unres = True
-#                     line = inputfile.next()
-#                 i = 0
-#                 while len(line)>18 and line[17]=='(':
-#                     if line.find('Virtual')>=0:
-#                         self.homos = Numeric.array([i-1],"i") # 'HOMO' indexes the HOMO in the arrays
-#                         self.logger.info("Creating attribute homos[]")
-#                     parts = line[17:].split()
-#                     for x in parts:
-#                         self.mosyms[0].append(x.strip('()'))
-#                         i+= 1 
-#                     line = inputfile.next()
-#                 if unres:
-#                     line = inputfile.next()
-#                     # Repeat with beta orbital information
-#                     i = 0
-#                     self.mosyms.append([])
-#                     while len(line)>18 and line[17]=='(':
-#                         if line.find('Virtual')>=0:
-#                             self.homos.resize([2]) # Extend the array to two elements
-#                             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('()'))
-#                             i+= 1
-#                         line = inputfile.next()
-# 
-#             if line[1:6]=="Alpha" and line.find("eigenvalues")>=0:
-# # Extract the alpha electron eigenvalues
-#                 if self.progress and random.random()<fupdate:
-#                     step=inputfile.tell()
-#                     if step!=oldstep:
-#                         self.progress.update(step,"Eigenvalues")
-#                         oldstep=step
-#                         
-#                 self.logger.info("Creating attribute moenergies[[]]")
-#                 self.moenergies = [[]]
-#                 HOMO = -2
-#                 while line.find('Alpha')==1:
-#                     if line.split()[1]=="virt." and HOMO==-2:
-#                         # If there aren't any symmetries,
-#                         # this is a good way to find the HOMO
-#                         HOMO = len(self.moenergies[0])-1
-#                         if hasattr(self,"homos"):
-#                             assert HOMO==self.homos[0]
-#                         else:
-#                             self.logger.info("Creating attribute homos[]")
-#                             self.homos = Numeric.array([HOMO],"i")
-#                     part = line[28:]
-#                     i = 0
-#                     while i*10+4<len(part):
-#                         x = part[i*10:(i+1)*10]
-#                         self.moenergies[0].append(convertor(self.float(x),"hartree","eV"))
-#                         i += 1
-#                     line = inputfile.next()            
-#                 if line.find('Beta')==2:
-#                     self.moenergies.append([])
-#                 HOMO = -2
-#                 while line.find('Beta')==2:
-#                     if line.split()[1]=="virt." and HOMO==-2:
-#                         # If there aren't any symmetries,
-#                         # this is a good way to find the HOMO
-#                         HOMO = len(self.moenergies[1])-1
-#                         if len(self.homos)==2:
-#                             # It already has a self.homos (with the Alpha value)
-#                             # but does it already have a Beta value?
-#                             assert HOMO==self.homos[1]
-#                         else:
-#                              self.homos.resize([2])
-#                              self.homos[1] = HOMO
-#                     part = line[28:]
-#                     i = 0
-#                     while i*10+4<len(part):
-#                         x = part[i*10:(i+1)*10]
-#                         self.moenergies[1].append(convertor(self.float(x),"hartree","eV"))
-#                         i += 1
-#                     line = inputfile.next()
-#                 self.moenergies = Numeric.array(self.moenergies,"f")                    
-# 
+
             if line[1:24]=="List of All Frequencies":
 # Start of the IR/Raman frequency section
                 if self.progress and random.random()<fupdate:


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