[cclib-svn] SF.net SVN: cclib: [109] trunk/src/cclib/parser

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

Revision: 109
Author:   atenderholt
Date:     2006-05-10 15:55:56 -0700 (Wed, 10 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=109&view=rev

Log Message:
-----------
Density checks to see if the logfile has been parsed (ie. parser.parsed == True). If not, it parses it.

Modified Paths:
--------------
    trunk/src/cclib/method/density.py
    trunk/src/cclib/parser/adfparser.py
    trunk/src/cclib/parser/g03parser.py
    trunk/src/cclib/parser/gamessparser.py
    trunk/src/cclib/parser/jaguarparser.py
    trunk/src/cclib/parser/logfileparser.py
Modified: trunk/src/cclib/method/density.py
===================================================================
--- trunk/src/cclib/method/density.py	2006-05-10 22:20:20 UTC (rev 108)
+++ trunk/src/cclib/method/density.py	2006-05-10 22:55:56 UTC (rev 109)
@@ -40,8 +40,8 @@
     def calculate(self,fupdate=0.05,cupdate=0.002):
         """Calculate the density matrix given the results of a parser"""
     
-        #if not self.parser.parsed:
-        #    self.parser.parse()
+        if not self.parser.parsed:
+            self.parser.parse()
 
         #do we have the needed info in the parser?
         if not hasattr(self.parser,"mocoeffs") \

Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-05-10 22:20:20 UTC (rev 108)
+++ trunk/src/cclib/parser/adfparser.py	2006-05-10 22:55:56 UTC (rev 109)
@@ -660,6 +660,7 @@
         if hasattr(self,"geovalues"): self.geovalues = Numeric.array(self.geovalues,"f")
         if hasattr(self,"scfenergies"): self.scfenergies = Numeric.array(self.scfenergies,"f")
         if hasattr(self,"scfvalues"): self.scfvalues = [Numeric.array(x,"f") for x in self.scfvalues]
+        self.parsed = True
 
         
 

Modified: trunk/src/cclib/parser/g03parser.py
===================================================================
--- trunk/src/cclib/parser/g03parser.py	2006-05-10 22:20:20 UTC (rev 108)
+++ trunk/src/cclib/parser/g03parser.py	2006-05-10 22:55:56 UTC (rev 109)
@@ -534,6 +534,7 @@
         if hasattr(self,"geovalues"): self.geovalues = Numeric.array(self.geovalues,"f")
         if hasattr(self,"scfenergies"): self.scfenergies = Numeric.array(self.scfenergies,"f")
         if hasattr(self,"scfvalues"): self.scfvalues = [Numeric.array(x,"f") for x in self.scfvalues]
+        self.parsed = True
 
         
 

Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-10 22:20:20 UTC (rev 108)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-10 22:55:56 UTC (rev 109)
@@ -355,7 +355,9 @@
             self.logger.info("Creating attribute nindep with default value")
             self.nindep = self.nbasis
 
+        self.parsed = True
 
+
         
 if __name__=="__main__":
     import doctest,gamessparser

Modified: trunk/src/cclib/parser/jaguarparser.py
===================================================================
--- trunk/src/cclib/parser/jaguarparser.py	2006-05-10 22:20:20 UTC (rev 108)
+++ trunk/src/cclib/parser/jaguarparser.py	2006-05-10 22:55:56 UTC (rev 109)
@@ -166,6 +166,7 @@
 ##            self.scfvalues = Numeric.array(self.scfvalues,"f")
         if hasattr(self,"scfenergies"):
             self.scfenergies = Numeric.array(self.scfenergies,"f")
+        self.parsed = True
         
 if __name__=="__main__":
     import doctest,g03parser

Modified: trunk/src/cclib/parser/logfileparser.py
===================================================================
--- trunk/src/cclib/parser/logfileparser.py	2006-05-10 22:20:20 UTC (rev 108)
+++ trunk/src/cclib/parser/logfileparser.py	2006-05-10 22:55:56 UTC (rev 109)
@@ -93,6 +93,7 @@
         """
         self.filename = filename
         self.progress = progress
+        self.parsed = False
         self.loglevel = loglevel
         self.logname  = logname
         self.table = PeriodicTable()


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