[cclib-svn] SF.net SVN: cclib: [155] trunk/test

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

Revision: 155
Author:   baoilleach
Date:     2006-05-24 11:20:44 -0700 (Wed, 24 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=155&view=rev

Log Message:
-----------
Oops. Thanks to Adam for pointing out an error in the unittests. Apparently all tests of equality between a Numeric array and pretty much anything else return True. Looking at the web, this is a so-called beginner's mistake. In any case, I've created a special assertArrayEquals() which should be used to compare arrays instead of assertEquals. Now there are failures are over the shop...it was nicer with our heads under the sand :-)

Modified Paths:
--------------
    trunk/test/testGeoOpt.py

Added Paths:
-----------
    trunk/test/bettertest.py
Added: trunk/test/bettertest.py
===================================================================
--- trunk/test/bettertest.py	                        (rev 0)
+++ trunk/test/bettertest.py	2006-05-24 18:20:44 UTC (rev 155)
@@ -0,0 +1,25 @@
+import Numeric
+import unittest
+
+class TestCase(unittest.TestCase):
+    """Create a class with extra 'asserts' for testing numerical data.
+
+    It is not possible to test equality of Numeric arrays using assertEquals().
+    Instead use assertArrayEquals() defined below.
+    (For the original solution see:
+    http://mail.python.org/pipermail/python-list/2005-November/311235.html)
+
+    Also, for testing near equality of floats use assertInside.
+    (Taken from Python Cookbook 2nd Ed. Recipe 8.11)
+    """
+    def assertInside(self,first,second,error,msg=None):
+        """Fail if the second number isn't within a certain error of the first."""
+        if not (second-error) < first < (second+error):
+            raise self.failureException, (msg or '%r != %r (+-%r)' % (first,second,error))
+
+    def assertArrayEquals(self,first,second,msg=None):
+        """Fails unless two Numeric arrays are identical."""
+        if not (first.shape==second.shape and
+                first.typecode()==second.typecode() and
+                Numeric.alltrue(first==second)):
+            raise self.failureException, (msg or 'These two arrays are not identical')


Property changes on: trunk/test/bettertest.py
___________________________________________________________________
Name: svn:executable
   + *

Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-24 01:53:21 UTC (rev 154)
+++ trunk/test/testGeoOpt.py	2006-05-24 18:20:44 UTC (rev 155)
@@ -1,15 +1,16 @@
 import os
 import math
 import unittest
+import bettertest
 
 from Numeric import array
 from testall import getfile
 from cclib.parser import ADF, GAMESS, Gaussian, Jaguar
 
-class GenericGeoOptTest(unittest.TestCase):
+class GenericGeoOptTest(bettertest.TestCase):
     def testhomos(self):
         """Is the index of the homo equal to 34?"""
-        self.assertEquals(self.data.homos,array([34]))
+        self.assertArrayEquals(self.data.homos,array([34]),"%s != array([34])" % self.data.homos)
 
     def testatomcoords(self):
         """Are atomcoords consistent with natom and Angstroms?"""
@@ -43,7 +44,7 @@
 
     def testscfenergy(self):
         """Is the SCF energy within 40eV of -10365"""
-        self.assert_(abs(self.data.scfenergies[-1]-(-10365))<40,"Final scf energy: %f not -10365+-40eV" % self.data.scfenergies[-1])
+        self.assertInside(self.data.scfenergies[-1],-10365,40,"Final scf energy: %f not -10365+-40eV" % self.data.scfenergies[-1])
 
     def testnormalisesym(self):
         """Did this subclasses overwrite normalisesym?"""
@@ -60,11 +61,13 @@
 
     def testscfvaluetype(self):
         """Do the scf values have the right type?"""
-        self.assert_(type(self.data.scfvalues[0])==type(array([])) and type(self.data.scfvalues)==type([]))
+        self.assertEquals(type(self.data.scfvalues),type([]))
+        self.assertEquals(type(self.data.scfvalues[0]),type(array([])))
 
     def testscfvaluedim(self):
         """Do the scf values have the right dimensions?"""
-        self.assert_(len(self.data.scfvalues)==len(self.data.geovalues) and len(self.data.scfvalues[0])==len(self.data.scftargets))
+        self.assertEquals(len(self.data.scfvalues),len(self.data.geovalues))
+        self.assertEquals(len(self.data.scfvalues[0]),len(self.data.scftargets))        
 
 class GaussianGeoOptTest(GenericGeoOptTest):
     def setUp(self):
@@ -94,7 +97,7 @@
     
     def testscfenergy(self):
         """Is the SCF energy within 1eV of -140eV"""
-        self.assert_(abs(self.data.scfenergies[-1]-(-140))<1,"Final scf energy: %f not -140+-1eV" % self.data.scfenergies[-1])
+        self.assertInside(self.data.scfenergies[-1],-140,1,"Final scf energy: %f not -140+-1eV" % self.data.scfenergies[-1])
 
 class JaguarGeoOptTest(GenericGeoOptTest):
     def setUp(self):


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