Commit 28423ca1 authored by Jason Swails's avatar Jason Swails
Browse files

Fix units of returned dipoles and quadrupoles from AmoebaMultipoleForce.

Now that I have my head on straight, that is.
parent eb1293f5
......@@ -256,8 +256,8 @@ UNITS = {
# void getCovalentMap(int index, CovalentType typeId, std::vector<int>& covalentAtoms )
# void getCovalentMaps(int index, std::vector < std::vector<int> >& covalentLists )
("AmoebaMultipoleForce", "getMultipoleParameters") : ( None, ('unit.elementary_charge', 'unit.elementary_charge/unit.nanometer',
'unit.elementary_charge/unit.nanometer**2', None, None, None, None, None, None,
("AmoebaMultipoleForce", "getMultipoleParameters") : ( None, ('unit.elementary_charge', 'unit.elementary_charge*unit.nanometer',
'unit.elementary_charge*unit.nanometer**2', None, None, None, None, None, None,
'unit.nanometer**3')),
("AmoebaMultipoleForce", "getCovalentMap") : ( None, ()),
("AmoebaMultipoleForce", "getCovalentMaps") : ( None, ()),
......
......@@ -1074,8 +1074,8 @@ class TestAPIUnits(unittest.TestCase):
force.addMultipole(1.0, [0.5, 0, -0.5], list(range(9)),
AmoebaMultipoleForce.ZThenX, 1, 2, 3, 0.5, 0.5, 1.0)
force.addMultipole(1.0*elementary_charge, [0.5, 0, -0.5]*elementary_charge/angstrom,
list(range(9))*elementary_charge/angstrom**2,
force.addMultipole(1.0*elementary_charge, [0.5, 0, -0.5]*elementary_charge*angstrom,
list(range(9))*elementary_charge*angstrom**2,
AmoebaMultipoleForce.Bisector, 2, 3, 4, 0.5, 0.5, 1.0*angstrom**3)
self.assertEqual(force.getNumMultipoles(), 2)
......@@ -1083,8 +1083,8 @@ class TestAPIUnits(unittest.TestCase):
q, mu, quad, ax, i, j, k, thole, damp, polarity = force.getMultipoleParameters(0)
self.assertEqual(q, 1.0*elementary_charge)
self.assertEqual(mu, (0.5, 0, -0.5)*elementary_charge/nanometer)
self.assertEqual(quad, tuple(range(9))*elementary_charge/nanometer**2)
self.assertEqual(mu, (0.5, 0, -0.5)*elementary_charge*nanometer)
self.assertEqual(quad, tuple(range(9))*elementary_charge*nanometer**2)
self.assertEqual(ax, AmoebaMultipoleForce.ZThenX)
self.assertEqual(i, 1)
self.assertEqual(j, 2)
......@@ -1096,8 +1096,8 @@ class TestAPIUnits(unittest.TestCase):
q, mu, quad, ax, i, j, k, thole, damp, polarity = force.getMultipoleParameters(1)
self.assertEqual(q, 1.0*elementary_charge)
self.assertEqual(mu, (0.5, 0, -0.5)*elementary_charge/angstrom)
self.assertAlmostEqualUnitArray(quad, tuple(range(9))*elementary_charge/angstrom**2)
self.assertEqual(mu, (0.5, 0, -0.5)*elementary_charge*angstrom)
self.assertAlmostEqualUnitArray(quad, tuple(range(9))*elementary_charge*angstrom**2)
self.assertEqual(ax, AmoebaMultipoleForce.Bisector)
self.assertEqual(i, 2)
self.assertEqual(j, 3)
......
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