def testGetReducedMass2(self):
"""
tests that get_reduced_mass returns proper value when isotopes are labeled
"""
labels = ['*1','*3']
reactants = [Molecule().fromAdjacencyList("""1 *1 C u0 p0 c0 i13 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
"""),Molecule().fromAdjacencyList("""multiplicity 2
1 *3 H u1 p0 c0
""")]
reduced_mass = get_reduced_mass(reactants,labels,True)
self.assertAlmostEqual(reduced_mass,1/(1/1.008+1/(1.008+13.01))/1000,places=6)
def test_get_reduced_mass2(self):
"""
tests that get_reduced_mass returns proper value when isotopes are labeled
"""
labels = ['*1', '*3']
reactants = [
Molecule().from_adjacency_list("""
1 *1 C u0 p0 c0 i13 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
"""),
Molecule().from_adjacency_list("""
multiplicity 2
1 *3 H u1 p0 c0
""")]
reduced_mass = get_reduced_mass(reactants, labels, True)
self.assertAlmostEqual(reduced_mass, 1 / (1 / 1.008 + 1 / (1.008 + 13.01)) / 1000, places=6)
def testGetReducedMass(self):
"""
tests that get_reduced_mass returns the proper value for H_abstraction
"""
labels = ['*1', '*3']
reactants = [
Molecule().fromAdjacencyList(
"""1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
"""),
Molecule().fromAdjacencyList("""multiplicity 2
1 *3 H u1 p0 c0
""")
]
reduced_mass = get_reduced_mass(reactants, labels, True)
self.assertAlmostEqual(reduced_mass,
1 / (1 / 1.008 + 1 / (1.008 + 12.01)) / 1000,
places=6)