GaussianLog can actually read G3 energies.

There was an indexing error caused by the lack of space between "G3" and "(0
K)". I've also added a unit test like I should have the first time, so this
actually works now.

Author: jwallen

rmgpy/cantherm/gaussian.py

@@ -267,8 +267,10 @@ def loadEnergy(self):
 
             if 'SCF Done:' in line:
                 E0 = float(line.split()[4]) * constants.E_h * constants.Na
-            elif 'CBS-QB3 (0 K)' in line or 'G3(0 K)' in line:
+            elif 'CBS-QB3 (0 K)' in line:
                 E0_cbs = float(line.split()[3]) * constants.E_h * constants.Na
+            elif 'G3(0 K)' in line:
+                E0_cbs = float(line.split()[2]) * constants.E_h * constants.Na
             # Do NOT read the ZPE from the "E(ZPE)=" line, as this is the scaled version!
             elif 'Zero-point correction=' in line:
                 ZPE = float(line.split()[2]) * constants.E_h * constants.Na

rmgpy/cantherm/gaussianTest.py

@@ -17,7 +17,7 @@ class GaussianTest(unittest.TestCase):
     and writing Gaussian files.
     """
 
-    def testLoadEthyleneFromGaussianLog(self):
+    def testLoadEthyleneFromGaussianLog_CBSQB3(self):
         """
         Uses a Gaussian03 log file for ethylene (C2H4) to test that its
         molecular degrees of freedom can be properly read.
@@ -71,5 +71,33 @@ def testLoadOxygenFromGaussianLog(self):
         self.assertEqual(conformer.spinMultiplicity, 3)
         self.assertEqual(conformer.opticalIsomers, 1)
 
+    def testLoadEthyleneFromGaussianLog_G3(self):
+        """
+        Uses a Gaussian03 log file for ethylene (C2H4) to test that its
+        molecular degrees of freedom can be properly read.
+        """
+
+        log = GaussianLog(os.path.join(os.path.dirname(__file__),'test','ethylene_G3.log'))
+        conformer = log.loadConformer()
+        E0 = log.loadEnergy()
+        
+        self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1)
+        self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 1)
+        self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1)
+        self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0)
+
+        trans = [mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)][0]
+        rot = [mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)][0]
+        vib = [mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)][0]
+        Tlist = numpy.array([298.15], numpy.float64)
+        
+        self.assertAlmostEqual(trans.getPartitionFunction(Tlist), 5.83338e6, delta=1e1)
+        self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 2.53410e3, delta=1e-2)
+        self.assertAlmostEqual(vib.getPartitionFunction(Tlist), 1.0304e0, delta=1e-4)
+
+        self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.562189, 4)
+        self.assertEqual(conformer.spinMultiplicity, 1)
+        self.assertEqual(conformer.opticalIsomers, 1)
+
 if __name__ == '__main__':
     unittest.main( testRunner = unittest.TextTestRunner(verbosity=2) )