def test_water_1(self): filename = "temp.inp" otherfile = self.fixtures + "/water_1.fixture" gamessfmo = GamessFMO(self.fragmentation) gamessfmo.setup() gamessfmo.writeFile(filename) generated = ReadStringListFromFile(filename) fixture = ReadStringListFromFile(otherfile) self.assertEqual(len(generated), len(fixture)) for i in range(len(fixture)): self.assertEqual(generated[i], fixture[i]) self.delete_file(filename)
def test_water_4(self): filename = "temp.inp" otherfile = self.fixtures + "/water_4.fixture" self.fragmentation.beginFragmentation() self.fragmentation.doFragmentation() self.fragmentation.finishFragmentation() gamessfmo = GamessFMO(self.fragmentation) gamessfmo.setCentralFragmentID(1) gamessfmo.setBoundariesFromString("1.0") gamessfmo.setup() gamessfmo.writeFile(filename) generated = ReadStringListFromFile(filename) fixture = ReadStringListFromFile(otherfile) self.assertEqual(len(generated), len(fixture)) for i in range(len(fixture)): self.assertEqual(generated[i], fixture[i]) self.delete_file(filename)