[cclib-svn] SF.net SVN: cclib: [143] trunk/test

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

Revision: 143
Author:   baoilleach
Date:     2006-05-22 06:06:52 -0700 (Mon, 22 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=143&view=rev

Log Message:
-----------
Added test for atomcoords in SP calcs, and bug fixed gamessparser which was only extracting x and y, and furthermore was making a list, not an array

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
    trunk/test/testSP.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-22 10:43:56 UTC (rev 142)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-22 13:06:52 UTC (rev 143)
@@ -167,7 +167,7 @@
                 line = inputfile.next()
                 while line.strip():
                     temp = line.strip().split()
-                    atomcoords.append([utils.convertor(float(x),"au","Ang") for x in temp[2:4]])
+                    atomcoords.append([utils.convertor(float(x),"au","Ang") for x in temp[2:5]])
                     atomnos.append(self.table.number[temp[0]]) # Use the element name
                     line = inputfile.next()
                 self.atomnos = Numeric.array(atomnos,"i")
@@ -191,7 +191,7 @@
                 line = inputfile.next()                
                 while line.strip():
                     temp = line.strip().split()
-                    atomcoords.append(map(float,temp[2:4]))
+                    atomcoords.append(map(float,temp[2:5]))
                     line = inputfile.next()
                 self.atomcoords.append(atomcoords)
             
@@ -438,6 +438,8 @@
         if hasattr(self,"scfvalues"):
             self.scfvalues = [Numeric.array(x,"f") for x in self.scfvalues]
         if hasattr(self,"geovalues"): self.geovalues = Numeric.array(self.geovalues,"f")
+        if hasattr(self,"atomcoords"):
+            self.atomcoords = Numeric.array(self.atomcoords,"f")
         if not hasattr(self,"nmo"):
             self.logger.info("Creating attribute nmo with default value")
             self.nmo = self.nbasis

Modified: trunk/test/testSP.py
===================================================================
--- trunk/test/testSP.py	2006-05-22 10:43:56 UTC (rev 142)
+++ trunk/test/testSP.py	2006-05-22 13:06:52 UTC (rev 143)
@@ -9,6 +9,10 @@
         """Are the dims of the overlap matrix consistent with nbasis?"""
         self.assertEquals(self.data.aooverlaps.shape,(self.data.nbasis,self.data.nbasis))
 
+    def testatomcoords(self):
+        """Are the dimensions of atomcoords 1 x natom x 3?"""
+        self.assertEquals(self.data.atomcoords.shape,(1,self.data.natom,3))
+    
     def testdimmocoeffs(self):
         """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis?"""
         self.assertEquals(self.data.mocoeffs.shape,(1,self.data.nmo,self.data.nbasis))


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