[cclib-svn] SF.net SVN: cclib: [11] trunk/src/cclib/parser/logfileparser.py

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

Revision: 11
Author:   baoilleach
Date:     2006-03-08 09:12:33 -0800 (Wed, 08 Mar 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=11&view=rev

Log Message:
-----------
Added a docstring to the Logfile class with the names of parsed attributes. This will be our implementation guide.

Modified Paths:
--------------
    trunk/src/cclib/parser/logfileparser.py
Modified: trunk/src/cclib/parser/logfileparser.py
===================================================================
--- trunk/src/cclib/parser/logfileparser.py	2006-03-07 10:55:24 UTC (rev 10)
+++ trunk/src/cclib/parser/logfileparser.py	2006-03-08 17:12:33 UTC (rev 11)
@@ -48,8 +48,36 @@
             self.number[self.element[i]] = i
 
 class Logfile(object):
-    """Abstract class that contains the methods that act on data
-    parsed from various types of logfile."""
+    """Abstract class for logfile objects.
+
+    Subclasses:
+       G03
+    
+    Attributes:
+        aonames -- list of "Ru_3p", etc.
+        aooverlaps -- the atomic orbital overlap matrix
+        atomnos -- atomic numbers
+        etenergies -- energy of electronic transitions (i.e. UV-Vis, CD)
+        etoscs -- oscillator strength of electronic transition
+        etrotats -- rotatory strength(?) of electronic transitions (for CD)
+        etsecs -- singly-excited configurations comprising each electronic transition
+        etsyms -- symmetry of electronic transition
+        geotargets -- targets for convergence of the geometry
+        geovalues -- current values for convergence of the geometry
+        homos -- location of HOMO(s)
+        mocoeffs -- molecular orbital coefficients
+        moenergies -- orbital energies
+        mosyms -- orbital symmetries
+        natom -- number of atoms
+        nbasis -- number of basis functions
+        nindep -- number of linearly-independent basis functions
+        scftargets -- targets for convergence of the SCF
+        scfvalues -- current values for convergence of the SCF
+        vibfreqs -- vibrational frequencies
+        vibirs -- IR intensity
+        vibramans -- Raman intensity
+        vibsyms -- symmetry of vibrations    
+    """
     def __init__(self,filename):
         self.filename = filename
 


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.