Commit c2a049b0 authored by Peter Eastman's avatar Peter Eastman
Browse files

Fixed errors

parent fddfeecb
...@@ -2437,6 +2437,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba ...@@ -2437,6 +2437,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
// Create the interaction kernel. // Create the interaction kernel.
map<string, string> replacements;
replacements["VDW_ALCHEMICAL_METHOD"] = cu.intToString(force.getAlchemicalMethod()); replacements["VDW_ALCHEMICAL_METHOD"] = cu.intToString(force.getAlchemicalMethod());
replacements["VDW_SOFTCORE_POWER"] = cu.intToString(force.getSoftcorePower()); replacements["VDW_SOFTCORE_POWER"] = cu.intToString(force.getSoftcorePower());
replacements["VDW_SOFTCORE_ALPHA"] = cu.doubleToString(force.getSoftcoreAlpha()); replacements["VDW_SOFTCORE_ALPHA"] = cu.doubleToString(force.getSoftcoreAlpha());
......
...@@ -969,29 +969,32 @@ class TestAPIUnits(unittest.TestCase): ...@@ -969,29 +969,32 @@ class TestAPIUnits(unittest.TestCase):
self.assertEqual(force.getNumParticles(), 3) self.assertEqual(force.getNumParticles(), 3)
p, sig, eps, scale, alchemical = force.getParticleParameters(0) p, sig, eps, scale, alchemical, type = force.getParticleParameters(0)
self.assertEqual(p, 0) self.assertEqual(p, 0)
self.assertEqual(sig, 0.1*nanometers) self.assertEqual(sig, 0.1*nanometers)
self.assertIs(sig.unit, nanometers) self.assertIs(sig.unit, nanometers)
self.assertEqual(eps, 1.0*kilojoules_per_mole) self.assertEqual(eps, 1.0*kilojoules_per_mole)
self.assertIs(eps.unit, kilojoules_per_mole) self.assertIs(eps.unit, kilojoules_per_mole)
self.assertEqual(scale, 1.0) self.assertEqual(scale, 1.0)
self.assertEqual(type, -1)
p, sig, eps, scale, alchemical = force.getParticleParameters(1) p, sig, eps, scale, alchemical, type = force.getParticleParameters(1)
self.assertEqual(p, 1) self.assertEqual(p, 1)
self.assertEqual(sig, 1.0*angstroms) self.assertEqual(sig, 1.0*angstroms)
self.assertIs(sig.unit, nanometers) self.assertIs(sig.unit, nanometers)
self.assertEqual(eps, 1.0*kilocalories_per_mole) self.assertEqual(eps, 1.0*kilocalories_per_mole)
self.assertIs(eps.unit, kilojoules_per_mole) self.assertIs(eps.unit, kilojoules_per_mole)
self.assertEqual(scale, 0.5) self.assertEqual(scale, 0.5)
self.assertEqual(type, -1)
p, sig, eps, scale, alchemical = force.getParticleParameters(2) p, sig, eps, scale, alchemical, type = force.getParticleParameters(2)
self.assertEqual(p, 1) self.assertEqual(p, 1)
self.assertAlmostEqualUnit(sig, 0.8*angstroms) self.assertAlmostEqualUnit(sig, 0.8*angstroms)
self.assertIs(sig.unit, nanometers) self.assertIs(sig.unit, nanometers)
self.assertEqual(eps, 2.0*kilocalories_per_mole) self.assertEqual(eps, 2.0*kilocalories_per_mole)
self.assertIs(eps.unit, kilojoules_per_mole) self.assertIs(eps.unit, kilojoules_per_mole)
self.assertEqual(scale, 0.25) self.assertEqual(scale, 0.25)
self.assertEqual(type, -1)
def testAmoebaWcaDispersionForce(self): def testAmoebaWcaDispersionForce(self):
""" Tests the AmoebaWcaDispersionForce API features """ """ Tests the AmoebaWcaDispersionForce API features """
......
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