[cclib-svn] SF.net SVN: cclib: [22] trunk/src/cclib/parser

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

Revision: 22
Author:   baoilleach
Date:     2006-03-15 13:59:43 -0800 (Wed, 15 Mar 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=22&view=rev

Log Message:
-----------
Conversion from lists to Numeric arrays in G03

Modified Paths:
--------------
    trunk/src/cclib/parser/g03parser.py
    trunk/src/cclib/parser/logfileparser.py
Modified: trunk/src/cclib/parser/g03parser.py
===================================================================
--- trunk/src/cclib/parser/g03parser.py	2006-03-15 20:54:26 UTC (rev 21)
+++ trunk/src/cclib/parser/g03parser.py	2006-03-15 21:59:43 UTC (rev 22)
@@ -28,7 +28,7 @@
     def __init__(self,*args):
 
         # Call the __init__ method of the superclass
-        super(G03, self).__init__(*args,logname="G03")
+        super(G03, self).__init__(logname="G03",*args)
         
     def __str__(self):
         """Return a string representation of the object."""
@@ -155,7 +155,7 @@
                 if not hasattr(self,"geotargets"):
                     self.logger.info("Creating attributes geotargets[],geovalues[[]]")
                     self.geovalues = []
-                    self.geotargets = [None]*4
+                    self.geotargets = Numeric.array( [0.0,0.0,0.0,0.0],"f")
                 newlist = [0]*4
                 for i in range(4):
                     line = inputfile.next()
@@ -447,6 +447,12 @@
                  
         inputfile.close()
 
+        # Convert from lists to arrays (it's easier this way in most cases)
+        self.scfenergies = Numeric.array(self.scfenergies,"f")
+        self.scfvalues = Numeric.array(self.scftargets,"f")
+        scf.geovalues = Numeric.array(self.scfvalues,"f")
+        
+
 # Note to self: Needs to be added to the main parser
     def extractTrajectory(self):
         """Extract trajectory information from a Gaussian logfile."""

Modified: trunk/src/cclib/parser/logfileparser.py
===================================================================
--- trunk/src/cclib/parser/logfileparser.py	2006-03-15 20:54:26 UTC (rev 21)
+++ trunk/src/cclib/parser/logfileparser.py	2006-03-15 21:59:43 UTC (rev 22)
@@ -71,6 +71,7 @@
         natom -- number of atoms (integer)
         nbasis -- number of basis functions (integer)
         nindep -- number of linearly-independent basis functions (integer)
+        scfenergies -- the electronic energy of the molecule (array[1], a.u.)
         scftargets -- targets for convergence of the SCF (array[1])
         scfvalues -- current values for convergence of the SCF (array[2], same units as scftargets)
         vibfreqs -- vibrational frequencies (array, 1/cm)
@@ -94,7 +95,7 @@
         self.logname  = logname
 
         # Set up the logger
-        self.logger = logging.getLogger('%s.%s' % (self.logname,self.filename))
+        self.logger = logging.getLogger('%s %s' % (self.logname,self.filename))
         self.logger.setLevel(logging.INFO)
         handler = logging.StreamHandler(sys.stdout)
         handler.setFormatter(logging.Formatter("[%(name)s %(levelname)s] %(message)s"))


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