def show_dump():
from molecule import molecule
from graph.graph import graph
imp = molecule()
imp.read_simple_text_file(file("aaa9.txt", "r"))
removed = True
while removed:
removed = False
for e in list(imp.edges):
a1, a2 = e.vertices
for e2 in list(imp.edges):
if (e is not e2) and set(e.vertices) == set(e2.vertices):
imp.disconnect_edge(e2)
removed = True
break
if removed:
break
import coords_generator
for part in imp.get_disconnected_subgraphs():
if len(part.vertices) > 1:
coords_generator.calculate_coords(part, force=1)
coords_generator.show_mol(part)
def show_dump():
from molecule import molecule
from graph.graph import graph
imp = molecule()
imp.read_simple_text_file( file("aaa9.txt","r"))
removed = True
while removed:
removed = False
for e in list(imp.edges):
a1,a2 = e.vertices
for e2 in list(imp.edges):
if (e is not e2) and set(e.vertices) == set(e2.vertices):
imp.disconnect_edge( e2)
removed = True
break
if removed:
break
import coords_generator
for part in imp.get_disconnected_subgraphs():
if len( part.vertices) > 1:
coords_generator.calculate_coords( part, force=1)
coords_generator.show_mol( part)
all_chunks.append( chunk)
else:
for chunk, count in gen_formula_fragments_helper( form):
if count:
all_chunks.append(")")
if chunk:
all_chunks.extend( reverse_formula( chunk))
if count:
all_chunks.append("(")
#
# if count:
# all_chunks.append( str(count))
print all_chunks
#all_chunks.reverse()
return all_chunks
if __name__ == "__main__":
form = 'CH3(CH2)7'
#form = 'CH3((CH2)2)2O'
a = linear_formula( form , start_valency=0, end_valency=1)
if a.molecule:
m = a.molecule
coords_generator.calculate_coords( m)
coords_generator.show_mol( m)
else:
print "nothing"
