def testSortByConnectivity(self):
"""
Tests sortByConnectivity method
"""
#Basic test, we should get *1, *3 *2
adjlist1 = """
1 *1 C u0 {3,B}
2 *2 C u0 {3,B}
3 *3 C u0 {1,B} {2,B}
"""
group1 = Group().fromAdjacencyList(adjlist1)
orderedAtoms = group1.sortByConnectivity(group1.atoms)
self.assertEquals([x.label for x in orderedAtoms], ["*1", "*3", "*2"])
#Check a detached case, we should get *1, *3, *4, *2, *5
adjlist2 = """
1 *1 C u0 {3,B}
2 *2 C u0 {4,S} {5,B}
3 *3 C u0 {1,B} {4,B}
4 *4 C u0 {3,B} {2,S}
5 *5 C u0 {2,B}
"""
group2 = Group().fromAdjacencyList(adjlist2)
orderedAtoms = group2.sortByConnectivity(group2.atoms)
self.assertEquals([x.label for x in orderedAtoms],
["*1", "*3", "*4", "*2", "*5"])
def testSortByConnectivity(self):
"""
Tests sortByConnectivity method
"""
#Basic test, we should get *1, *3 *2
adjlist1 = """
1 *1 C u0 {3,B}
2 *2 C u0 {3,B}
3 *3 C u0 {1,B} {2,B}
"""
group1 = Group().fromAdjacencyList(adjlist1)
orderedAtoms = group1.sortByConnectivity(group1.atoms)
self.assertEquals([x.label for x in orderedAtoms], ["*1", "*3", "*2"])
#Check a detached case, we should get *1, *3, *4, *2, *5
adjlist2 = """
1 *1 C u0 {3,B}
2 *2 C u0 {4,S} {5,B}
3 *3 C u0 {1,B} {4,B}
4 *4 C u0 {3,B} {2,S}
5 *5 C u0 {2,B}
"""
group2 = Group().fromAdjacencyList(adjlist2)
orderedAtoms = group2.sortByConnectivity(group2.atoms)
self.assertEquals([x.label for x in orderedAtoms], ["*1", "*3", "*4", "*2", "*5"])
