def testTemperatureKnownValues(self): """temperature objects should be created with known input""" for temp, experiment, structure in self.knownValues: temperatureTestObject = splint.temperature(temp, experiment, structure) self.assertEqual(temperatureTestObject.name, temp) self.assertEqual(temperatureTestObject.experiment_name, experiment) self.assertEqual(temperatureTestObject.structure_file, structure)
def testTemperatureMakeDir(self): """temperature directories should be created with known input""" for temp, experiment, structure in self.knownValues: temperatureTestObject = splint.temperature(temp, experiment, structure) if not os.path.isdir(str(temp)): temperatureTestObject.__make_dir__() tempDir = str(temp) self.assertRaises(OSError, os.mkdir, tempDir) os.rmdir(str(temp))
def testTemperatureMakeSubmission(self): """Submission files should be created with known input""" testTemp = 70.2 temperatureTestObject = splint.temperature(testTemp, "test", "structure.pdb") if not os.path.isdir(str(testTemp)): os.mkdir(str(testTemp)) temperatureTestObject.make_submission() f = open(str(testTemp) + '/' + 'SUBMIT.1.cmd', 'r') i = 0 for line in f: self.assertEqual(line, self.knownSubmission[i]) i += 1 f.close() os.remove(str(testTemp) + '/' + 'SUBMIT.1.cmd') os.rmdir(str(testTemp))
def testTemperatureMakeMDRUN(self): """mdrun files should be created with known input""" testTemp = 70.0 temperatureTestObject = splint.temperature(testTemp, "test_experiment", "structure.pdb") if not os.path.isdir(str(testTemp)): os.mkdir(str(testTemp)) temperatureTestObject.make_mdrun() f = open(str(testTemp) + '/' + 'mdrun.1.mdp', 'r') i = 0 for line in f: self.assertEqual(line, self.knownMDRun[i]) i += 1 f.close() os.remove(str(testTemp) + '/' + 'mdrun.1.mdp') os.rmdir(str(testTemp))
def setUp(self): testTemperature = 0.1 testExperiment = "testObject" testStructure = "testStructure.pdb" self.testTempObject = splint.temperature(testTemperature, testExperiment, testStructure)
