[cclib-svn] SF.net SVN: cclib: [137] trunk/test/testGeoOpt.py

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

Revision: 137
Author:   baoilleach
Date:     2006-05-21 10:43:52 -0700 (Sun, 21 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=137&view=rev

Log Message:
-----------
Added test for atomcoords...but the GAMESS parsers fail...oops.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py
Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-21 14:49:18 UTC (rev 136)
+++ trunk/test/testGeoOpt.py	2006-05-21 17:43:52 UTC (rev 137)
@@ -1,4 +1,7 @@
-import os, unittest
+import os
+import math
+import unittest
+
 from Numeric import array
 from testall import getfile
 from cclib.parser import ADF, GAMESS, Gaussian, Jaguar
@@ -8,6 +11,22 @@
         """Is the index of the homo equal to 34?"""
         self.assertEquals(self.data.homos,array([34]))
 
+    def testatomcoords(self):
+        """Are atomcoords consistent with natom, Angstroms and geovalues?"""
+        coords = self.data.atomcoords
+        self.assertEquals(self.data.natom,len(coords[0]),"len(atomcoords[0]) is %d but natom is %d" % (self.data.natom,len(coords[0])))
+        self.assertEquals(len(self.data.geovalues),len(coords),"len(atomcoords) is %d but len(geovalues) is % d" % (len(coords),len(self.data.geovalues)))
+        # Find the minimum distance between two C atoms
+        mindist = 999
+        for i in range(self.data.natom-1):
+            if self.data.atomnos[i]==6:
+                for j in range(i+1,self.data.natom):
+                    if self.data.atomnos[j]==6:
+                        # Find the distance in the final iteration
+                        dist = math.sqrt(sum((coords[-1][i]-coords[-1][j])**2))
+                        mindist = min(mindist,dist)
+        self.assert_(abs(mindist-1.34)<0.02,"Mindist is %f (not 1.34)" % mindist)
+    
     def testnatom(self):
         """Is the number of atoms equal to 20?"""
         self.assertEquals(self.data.natom,20)


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