Commit f7e4653a authored by Jason Swails's avatar Jason Swails
Browse files

Add a test for AmoebaTorsionTorsionForce that fails because stripUnits doesn't

work for the input variable type.
parent ed3e8a11
...@@ -1017,7 +1017,6 @@ if( isAmoeba ): ...@@ -1017,7 +1017,6 @@ if( isAmoeba ):
torsionTorsionUnit = 1.0 torsionTorsionUnit = 1.0
outputString = """ <AmoebaTorsionTorsionForce >""" outputString = """ <AmoebaTorsionTorsionForce >"""
tinkerXmlFile.write( "%s\n" % (outputString ) ) tinkerXmlFile.write( "%s\n" % (outputString ) )
conversion = 41.84/radian
torsionTorsions = forces['tortors'] torsionTorsions = forces['tortors']
for (index, torsionTorsion) in enumerate(torsionTorsions): for (index, torsionTorsion) in enumerate(torsionTorsions):
torInfo = torsionTorsion[0] torInfo = torsionTorsion[0]
......
...@@ -792,5 +792,19 @@ class TestAPIUnits(unittest.TestCase): ...@@ -792,5 +792,19 @@ class TestAPIUnits(unittest.TestCase):
self.assertEqual(k2, 12*kilocalories_per_mole/angstroms/radians) self.assertEqual(k2, 12*kilocalories_per_mole/angstroms/radians)
self.assertIs(k2.unit, kilojoules_per_mole/nanometers/radians) self.assertIs(k2.unit, kilojoules_per_mole/nanometers/radians)
def testAmoebaTorsionTorsionForce(self):
""" Tests the AmoebaTorsionTorsionForce API features """
force = AmoebaTorsionTorsionForce()
grid1 = [[[i, j, random.random(), random.random(), random.random(), random.random()]
for j in range(-180, 180, 24)] for i in range(-180, 180, 24)]
kcal = kilocalories_per_mole
grid2 = [[[i*degrees, j*degrees, random.random()*kcal,
random.random()*kcal/radians, random.random()*kcal/radians,
random.random()*kcal/radians**2]
for j in range(-180, 0, 10)] for i in range(-180, 0, 10)]
force.setTorsionTorsionGrid(0, grid1)
force.setTorsionTorsionGrid(0, grid2)
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
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