mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
e62bdf6adb
* Can use getPlatform() instead of getPlatformByName() * More concise arguments for getState()
47 lines
1.4 KiB
Python
47 lines
1.4 KiB
Python
import unittest
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import itertools
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import openmm as mm
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class TestForceGroups(unittest.TestCase):
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def setUp(self):
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system = mm.System()
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system.addParticle(1.0)
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for i in range(32):
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force = mm.CustomExternalForce(str(i))
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force.addParticle(0, [])
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force.setForceGroup(i)
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system.addForce(force)
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platform = mm.Platform.getPlatform('Reference')
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context = mm.Context(system, mm.VerletIntegrator(0), platform)
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context.setPositions([(0,0,0)])
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self.context = context
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def test1(self):
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n = 32
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for (i,j) in itertools.combinations(range(n), 2):
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groups = 1<<i | 1<<j
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e_0 = self.context.getState(getEnergy=True, groups=groups).getPotentialEnergy()._value
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e_1 = self.context.getState(getEnergy=True, groups={i,j}).getPotentialEnergy()._value
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e_ref = i+j
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self.assertEqual(e_0, e_ref)
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self.assertEqual(e_1, e_ref)
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def test2(self):
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with self.assertRaises(TypeError):
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# groups must be an int or set
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self.context.getState(getEnergy=True, groups=(1, 2))
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def test3(self):
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e_0 = self.context.getState(getEnergy=True, groups=-1).getPotentialEnergy()._value
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e_ref = sum(range(32))
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self.assertEqual(e_0, e_ref)
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if __name__ == '__main__':
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unittest.main()
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