Beispiel #1
0
    def testTokenizerFinalGeometryEnergy(self): # fold>>
        data = FileSnippets.finalGeometryEnergy()+"\n"
        writeToTestFile(data)
        tokens = Dalton.tokenizeOutFile(testFilePath())

        self.assertEqual(len(tokens), 1)
        self.assertEqual(tokens[0].__class__, Tokens.FinalGeometryEnergyToken)
    def testFinalGeometryEnergyToken(self):  # fold>>
        data = FileSnippets.finalGeometryEnergy()
        writeToTestFile(data)

        reader = FileReader.FileReader(testFilePath())
        start_pos = reader.currentPos()
        token = Tokens.FinalGeometryEnergyToken.match(reader)

        self.assertEqual(token.__class__, Tokens.FinalGeometryEnergyToken)
        self.assertEqual(reader.currentPos(), start_pos + 1)

        energy = token.energy()
        self.assertEqual(type(energy), type(""))
        self.assertEqual(energy, "-113.984888")