def on_btnDisconnectivity_graph_clicked(self, clicked=None):
"""show the disconnectivity graph
it is interactive, so that when you click on an end point
that minima is selected
"""
if clicked is None: return
if not hasattr(self, "dgraph_dlg"):
self.dgraph_dlg = DGraphDialog(self.system.database, parent=self)
self.dgraph_dlg.dgraph_widget.minimum_selected.connect(
self.on_minimum_picked)
self.dgraph_dlg.dgraph_widget.minimum_selected.connect(
self.SelectMinimum)
self.dgraph_dlg.rebuild_disconnectivity_graph()
self.dgraph_dlg.show()
def main():
if len(sys.argv) < 2:
usage()
exit(1)
kwargs = {}
outfile = None
OPTIM = False
opts, args = getopt.gnu_getopt(sys.argv[1:], "ho:",
["help", "nlevels=", "subgraph_size=", "OPTIM",
"order_by_basin_size", "order_by_energy",
"include_gmin",
"center_gmin",
"Emax=",
])
for o, a in opts:
if o == "-h" or o == "--help":
usage()
exit(1)
if o == "-o":
outfile = a
elif o == "--nlevels":
kwargs["nlevels"] = int(a)
elif o == "--Emax":
kwargs["Emax"] = float(a)
elif o == "--subgraph_size":
kwargs["subgraph_size"] = int(a)
elif o == "--order_by_basin_size":
kwargs["order_by_basin_size"] = True
elif o == "--order_by_energy":
kwargs["order_by_energy"] = True
elif o == "--includer_gmin":
kwargs["includer_gmin"] = True
elif o == "--center_gmin":
kwargs["center_gmin"] = True
elif o == "--OPTIM":
OPTIM = True
else:
print "don't understand", o, a
print ""
usage()
exit(1)
if OPTIM:
#make database from min.data ts.data
graph = make_graph_from_files()
else:
if len(args) == 0:
print "you must specify database file"
print ""
usage()
exit()
dbfile = args[0]
if not os.path.exists(dbfile):
print "database file doesn't exist", dbfile
exit()
db = Database(dbfile)
if outfile is None and use_gui:
app = QApplication(sys.argv)
kwargs["show_minima"] = False
md = DGraphDialog(db, params=kwargs)
md.rebuild_disconnectivity_graph()
md.show()
sys.exit(app.exec_())
if not OPTIM:
# make graph from database
if "Emax" in kwargs and use_gui:
graph = reduced_db2graph(db, kwargs['Emax'])
else:
graph = dg.database2graph(db)
# do the disconnectivity graph analysis
mydg = dg.DisconnectivityGraph(graph, **kwargs)
print "doing disconnectivity graph analysis"
sys.stdout.flush()
t1 = time.time()
mydg.calculate()
t2 = time.time()
print "d-graph analysis finished in", t2-t1, "seconds"
print "number of minima:", mydg.tree_graph.number_of_leaves()
print "plotting disconnectivigy graph"
sys.stdout.flush()
# make the figure and save it
mydg.plot()
if outfile is None:
plt.show()
else:
plt.savefig(outfile)
t3 = time.time()
print "plotting finished in", t3-t2, "seconds"