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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