mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
e53bdc5eab
* Top level Python module is now "openmm" * Updated module names in examples * Updated module names in documentation * Updated module in CI scripts * Added deprecation warning
53 lines
1.8 KiB
Python
53 lines
1.8 KiB
Python
import pickle
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import random
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from openmm.unit import dalton, is_quantity
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from openmm.app import element
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import unittest
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class TestElement(unittest.TestCase):
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def test_immutable(self):
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def modifyElement():
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# this should not be allowed
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element.sulfur.mass = 100*dalton
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self.assertRaises(AttributeError, modifyElement)
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def test_pickleable(self):
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newsulfur = pickle.loads(pickle.dumps(element.sulfur))
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# make sure that a new object is not created during the pickle/unpickle
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# cycle
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self.assertEqual(element.sulfur, newsulfur)
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self.assertTrue(element.sulfur is newsulfur)
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def test_attributes(self):
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self.assertEqual(element.hydrogen.atomic_number, 1)
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self.assertEqual(element.hydrogen.symbol, 'H')
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self.assertEqual(element.hydrogen.name, 'hydrogen')
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self.assertEqual(element.hydrogen.mass, 1.007947 * dalton)
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def test_getByMass(self):
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""" Tests the getByMass method """
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def exhaustive_search(mass):
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"""
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Searches through all element symbols and finds the one with the
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smallest mass difference
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"""
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min_diff = mass
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closest_element = None
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for elem in sorted(element.Element._elements_by_symbol.values(),
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key=lambda x:x.mass):
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diff = abs(elem.mass._value - mass)
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if diff < min_diff:
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min_diff = diff
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closest_element = elem
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return closest_element
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# Check 500 random numbers between 0 and 200
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for i in range(500):
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mass = random.random() * 200
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elem = element.Element.getByMass(mass)
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self.assertTrue(elem is exhaustive_search(mass))
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if __name__ == '__main__':
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unittest.main()
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