Ejemplo n.º 1
0
    def testTokenizerDipoleMomentComponents(self): # fold>>
        data = FileSnippets.dipoleMomentComponents()+"\n"
        writeToTestFile(data)
        tokens = Dalton.tokenizeOutFile(testFilePath())

        self.assertEqual(len(tokens), 1)
        self.assertEqual(tokens[0].__class__, Tokens.DipoleMomentComponentsToken)
Ejemplo n.º 2
0
    def testDipoleMomentsComponents(self):  # fold>>
        data = FileSnippets.dipoleMomentComponents()
        writeToTestFile(data)

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

        self.assertEqual(token.__class__, Tokens.DipoleMomentComponentsToken)
        self.assertEqual(reader.currentPos(), start_pos + 8)

        dipole = token.dipole()

        self.assertAlmostEqual(dipole[0], 3.14159270)
        self.assertAlmostEqual(dipole[1], -1.23456789)
        self.assertAlmostEqual(dipole[2], 9.87654321)