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"...amoeba/platforms/cuda-old/src/AmoebaCudaKernelFactory.cpp" did not exist on "1db349e5272aeedfbf37ca2ad250b0a468b73255"
Unverified Commit 8c825676 authored by Chengwen Liu's avatar Chengwen Liu Committed by GitHub
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Merge branch 'master' into master

parents f0e042fa 68424035
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Showing with 7 additions and 8 deletions
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @ 8c825676
...@@ -309,15 +309,14 @@ UNITS = { ...@@ -309,15 +309,14 @@ UNITS = {
("AmoebaTorsionTorsionForce", "getTorsionTorsionParameters") : ( None, ()), ("AmoebaTorsionTorsionForce", "getTorsionTorsionParameters") : ( None, ()),
("AmoebaTorsionTorsionForce", "getTorsionTorsionGrid") : ( None, ()), ("AmoebaTorsionTorsionForce", "getTorsionTorsionGrid") : ( None, ()),
# LPW 2012-10 : Is this a duplicate entry?
#("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
("AmoebaVdwForce", "getSigmaCombiningRule") : ( None, ()), ("AmoebaVdwForce", "getSigmaCombiningRule") : ( None, ()),
("AmoebaVdwForce", "getEpsilonCombiningRule") : ( None, ()), ("AmoebaVdwForce", "getEpsilonCombiningRule") : ( None, ()),
("AmoebaVdwForce", "getParticleExclusions") : ( None, ()), ("AmoebaVdwForce", "getParticleExclusions") : ( None, ()),
("AmoebaVdwForce", "getAlchemicalMethod") : ( None, ()),
("AmoebaVdwForce", "getSoftcorePower") : ( None, ()),
("AmoebaVdwForce", "getSoftcoreAlpha") : ( None, ()),
("AmoebaVdwForce", "getCutoff") : ( 'unit.nanometer', ()), ("AmoebaVdwForce", "getCutoff") : ( 'unit.nanometer', ()),
# LPW 2012-10 Modified because it no longer returns ivIndex and classIndex. ("AmoebaVdwForce", "getParticleParameters") : ( None, (None, 'unit.nanometer', 'unit.kilojoule_per_mole', None, None)),
# ("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
("AmoebaVdwForce", "getParticleParameters") : ( None, (None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
("AmoebaWcaDispersionForce", "getParticleParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')), ("AmoebaWcaDispersionForce", "getParticleParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')),
("AmoebaWcaDispersionForce", "getAwater") : ( '1/(unit.nanometer*unit.nanometer*unit.nanometer)',()), ("AmoebaWcaDispersionForce", "getAwater") : ( '1/(unit.nanometer*unit.nanometer*unit.nanometer)',()),
......
wrappers/python/tests/TestAPIUnits.py
View file @ 8c825676
...@@ -969,7 +969,7 @@ class TestAPIUnits(unittest.TestCase): ...@@ -969,7 +969,7 @@ class TestAPIUnits(unittest.TestCase):
self.assertEqual(force.getNumParticles(), 3) self.assertEqual(force.getNumParticles(), 3)
p, sig, eps, scale = force.getParticleParameters(0) p, sig, eps, scale, alchemical = 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)
...@@ -977,7 +977,7 @@ class TestAPIUnits(unittest.TestCase): ...@@ -977,7 +977,7 @@ class TestAPIUnits(unittest.TestCase):
self.assertIs(eps.unit, kilojoules_per_mole) self.assertIs(eps.unit, kilojoules_per_mole)
self.assertEqual(scale, 1.0) self.assertEqual(scale, 1.0)
p, sig, eps, scale = force.getParticleParameters(1) p, sig, eps, scale, alchemical = 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)
...@@ -985,7 +985,7 @@ class TestAPIUnits(unittest.TestCase): ...@@ -985,7 +985,7 @@ class TestAPIUnits(unittest.TestCase):
self.assertIs(eps.unit, kilojoules_per_mole) self.assertIs(eps.unit, kilojoules_per_mole)
self.assertEqual(scale, 0.5) self.assertEqual(scale, 0.5)
p, sig, eps, scale = force.getParticleParameters(2) p, sig, eps, scale, alchemical = 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)
......
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