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test_energy.py
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test_energy.py
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import energy
import unittest
import numpy as np
class TestEnergyModels(unittest.TestCase):
def test_init(self):
model = energy.LennardJones('abc', 'def')
self.assertEqual(model.epsilon, 0.5)
self.assertEqual(model.sigma, 1.0)
model = energy.LennardJones(2.0, 3.0)
self.assertEqual(model.epsilon, 2.0)
self.assertEqual(model.sigma, 3.0)
model = energy.Buckingham('abc', 'def', 'ghi')
param_list = [model.rho, model.a, model.c]
self.assertEqual(param_list, [1.0, 1.0, 1.0])
model = energy.Buckingham(1.0, 2.0, 3.0)
param_list = [model.rho, model.a, model.c]
self.assertEqual(param_list, [1.0, 2.0, 3.0])
def test_LennardJones(self):
# create a model with default paramters
model = energy.LennardJones()
energy_2 = model.calc_energy(2)
self.assertAlmostEqual(energy_2, -0.03076171875)
self.assertEqual(model.cutoff_correction(), 0)
def test_Buckingham(self):
model = energy.Buckingham()
energy_1 = model.calc_energy(1)
self.assertAlmostEqual(energy_1, -0.63212055588)
self.assertEqual(model.cutoff_correction(), 0)
def test_UnitlessLennardJones(self):
model = energy.UnitlessLennardJones()
energy_1 = model.calc_energy(1)
self.assertEqual(energy_1, 0)
self.assertEqual(model.cutoff_correction(1, 1, 1), -5.585053606381854)
def test_UnitlessLennardJones_factory(self):
model = energy.Energy()
coord = np.zeros((1, 3))
energy_1 = model.calc_init_ener(coord, 1)
self.assertEqual(energy_1, 0)
def test_LennardJones_factory(self):
model = energy.Energy('LJ')
coord = np.array([[1, 2, 3], [0, 0, 0]])
energy_1 = model.calc_init_ener(coord, 3)
self.assertEqual(energy_1, -0.2187499999999999)
if __name__ == '__main__':
unittest.main()