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)
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)
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)
