[cclib-svn] SF.net SVN: cclib: [138] trunk/src/cclib/parser/gamessparser.py

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

Revision: 138
Author:   baoilleach
Date:     2006-05-21 14:32:24 -0700 (Sun, 21 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=138&view=rev

Log Message:
-----------
Improved parsing of atomcoords for GAMESS, although still off by one compared to geovalues.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-21 17:43:52 UTC (rev 137)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-21 21:32:24 UTC (rev 138)
@@ -173,7 +173,7 @@
                 self.atomnos = Numeric.array(atomnos,"i")
                 self.atomcoords.append(atomcoords)
 
-            if line[1:37]=="COORDINATES OF ALL ATOMS ARE":
+            if line[1:29]=="COORDINATES OF ALL ATOMS ARE":
                 # This is the standard orientation, which is the only coordinate
                 # information available for all geometry optimisation cycles.
                 # The input orientation will be overwritten if this is a geometry optimisation
@@ -186,7 +186,9 @@
                     
                 line = inputfile.next()
                 hyphens = inputfile.next()
+
                 atomcoords = []
+                line = inputfile.next()                
                 while line.strip():
                     temp = line.strip().split()
                     atomcoords.append(map(float,temp[2:4]))


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