def __init__(
self,
molecule1,
molecule2,
prematched=[],
vertex_equality=None,
edge_equality=None,
maxsol=0,
):
if vertex_equality is None:
import operator
vertex_equality = operator.eq
if edge_equality is None:
import operator
edge_equality = operator.eq
self.molecule1 = molecule1.atom_for
self.molecule2 = molecule2.atom_for
self.best = [[]]
self.largest = 0
from graph import maximum_clique
self.compat_graph = maximum_clique.compatibility_graph(
first=molecule1.graph,
second=molecule2.graph,
vertex_equality=vertex_equality,
edge_equality=edge_equality)
self.prematched = prematched
if self.prematched:
desc_for_1 = molecule1.descriptor_for
desc_for_2 = molecule2.descriptor_for
pairs = set([(desc_for_1[l], desc_for_2[r])
for (l, r) in self.prematched])
vertices = [
v for v in self.compat_graph.vertices()
if self.compat_graph.vertex_label(vertex=v) in pairs
]
assert len(vertices) == len(self.prematched)
neighbours = set(
self.compat_graph.adjacent_vertices(vertex=vertices[0]))
for v in vertices[1:]:
neighbours.intersection_update(
self.compat_graph.adjacent_vertices(vertex=v))
self.compat_graph = maximum_clique.selected_subgraph(
graph=self.compat_graph,
vertices=neighbours,
)
self.result = maximum_clique.greedy(graph=self.compat_graph,
maxsol=maxsol)
def __init__(
self,
molecule1,
molecule2,
prematched = [],
vertex_equality = None,
edge_equality = None,
maxsol = 0,
):
if vertex_equality is None:
import operator
vertex_equality = operator.eq
if edge_equality is None:
import operator
edge_equality = operator.eq
self.molecule1 = molecule1.atom_for
self.molecule2 = molecule2.atom_for
self.best = [ [] ]
self.largest = 0
from graph import maximum_clique
self.compat_graph = maximum_clique.compatibility_graph(
first = molecule1.graph,
second = molecule2.graph,
vertex_equality = vertex_equality,
edge_equality = edge_equality
)
self.prematched = prematched
if self.prematched:
desc_for_1 = molecule1.descriptor_for
desc_for_2 = molecule2.descriptor_for
pairs = set(
[ ( desc_for_1[ l ], desc_for_2[ r ] ) for ( l, r ) in self.prematched ]
)
vertices = [ v for v in self.compat_graph.vertices()
if self.compat_graph.vertex_label( vertex = v ) in pairs ]
assert len( vertices ) == len( self.prematched )
neighbours = set( self.compat_graph.adjacent_vertices( vertex = vertices[0] ) )
for v in vertices[1:]:
neighbours.intersection_update( self.compat_graph.adjacent_vertices( vertex = v ) )
self.compat_graph = maximum_clique.selected_subgraph(
graph = self.compat_graph,
vertices = neighbours,
)
self.result = maximum_clique.greedy( graph = self.compat_graph, maxsol = maxsol )
def manipulation(self, g):
n = {}
n[ "1,1'" ] = g.add_vertex() # 0
n[ "1,5'" ] = g.add_vertex() # 1
n[ "2,2'" ] = g.add_vertex() # 2
n[ "2,3'" ] = g.add_vertex() # 3
n[ "3,2'" ] = g.add_vertex() # 4
n[ "3,3'" ] = g.add_vertex() # 5
n[ "4,4'" ] = g.add_vertex() # 6
n[ "5,1'" ] = g.add_vertex() # 7
n[ "5,5'" ] = g.add_vertex() # 8
g.add_edge( vertex1 = n[ "1,1'" ], vertex2 = n[ "3,3'" ] )
g.add_edge( vertex1 = n[ "1,1'" ], vertex2 = n[ "4,4'" ] )
g.add_edge( vertex1 = n[ "1,1'" ], vertex2 = n[ "5,5'" ] )
g.add_edge( vertex1 = n[ "1,5'" ], vertex2 = n[ "3,2'" ] )
g.add_edge( vertex1 = n[ "1,5'" ], vertex2 = n[ "4,4'" ] )
g.add_edge( vertex1 = n[ "1,5'" ], vertex2 = n[ "5,1'" ] )
g.add_edge( vertex1 = n[ "2,2'" ], vertex2 = n[ "3,3'" ] )
g.add_edge( vertex1 = n[ "2,2'" ], vertex2 = n[ "4,4'" ] )
g.add_edge( vertex1 = n[ "2,2'" ], vertex2 = n[ "5,5'" ] )
g.add_edge( vertex1 = n[ "2,3'" ], vertex2 = n[ "3,2'" ] )
g.add_edge( vertex1 = n[ "2,3'" ], vertex2 = n[ "5,1'" ] )
g.add_edge( vertex1 = n[ "3,2'" ], vertex2 = n[ "5,1'" ] )
g.add_edge( vertex1 = n[ "3,3'" ], vertex2 = n[ "4,4'" ] )
g.add_edge( vertex1 = n[ "3,3'" ], vertex2 = n[ "5,5'" ] )
g.add_edge( vertex1 = n[ "4,4'" ], vertex2 = n[ "5,1'" ] )
g.add_edge( vertex1 = n[ "4,4'" ], vertex2 = n[ "5,5'" ] )
result = maximum_clique.greedy( graph = g )
self.assertEqual(
set(
[
frozenset( [ n[ "1,1'" ], n[ "3,3'" ] , n[ "4,4'" ], n[ "5,5'" ] ] ),
frozenset( [ n[ "2,2'" ], n[ "3,3'" ] , n[ "4,4'" ], n[ "5,5'" ] ] ),
]
),
set( frozenset( m ) for m in result ),
)
def manipulation(self, g):
n = {}
n["1,1'"] = g.add_vertex() # 0
n["1,5'"] = g.add_vertex() # 1
n["2,2'"] = g.add_vertex() # 2
n["2,3'"] = g.add_vertex() # 3
n["3,2'"] = g.add_vertex() # 4
n["3,3'"] = g.add_vertex() # 5
n["4,4'"] = g.add_vertex() # 6
n["5,1'"] = g.add_vertex() # 7
n["5,5'"] = g.add_vertex() # 8
g.add_edge(vertex1=n["1,1'"], vertex2=n["3,3'"])
g.add_edge(vertex1=n["1,1'"], vertex2=n["4,4'"])
g.add_edge(vertex1=n["1,1'"], vertex2=n["5,5'"])
g.add_edge(vertex1=n["1,5'"], vertex2=n["3,2'"])
g.add_edge(vertex1=n["1,5'"], vertex2=n["4,4'"])
g.add_edge(vertex1=n["1,5'"], vertex2=n["5,1'"])
g.add_edge(vertex1=n["2,2'"], vertex2=n["3,3'"])
g.add_edge(vertex1=n["2,2'"], vertex2=n["4,4'"])
g.add_edge(vertex1=n["2,2'"], vertex2=n["5,5'"])
g.add_edge(vertex1=n["2,3'"], vertex2=n["3,2'"])
g.add_edge(vertex1=n["2,3'"], vertex2=n["5,1'"])
g.add_edge(vertex1=n["3,2'"], vertex2=n["5,1'"])
g.add_edge(vertex1=n["3,3'"], vertex2=n["4,4'"])
g.add_edge(vertex1=n["3,3'"], vertex2=n["5,5'"])
g.add_edge(vertex1=n["4,4'"], vertex2=n["5,1'"])
g.add_edge(vertex1=n["4,4'"], vertex2=n["5,5'"])
result = maximum_clique.greedy(graph=g)
self.assertEqual(
set([
frozenset([n["1,1'"], n["3,3'"], n["4,4'"], n["5,5'"]]),
frozenset([n["2,2'"], n["3,3'"], n["4,4'"], n["5,5'"]]),
]),
set(frozenset(m) for m in result),
)
