def _build_disconnectivity_graph(self, show_minima=True, **params):
#this should be somewhere else
if self.database is None:
graph = self.graph
else:
db = self.database
graphwrapper = Graph(db)
graph = graphwrapper.graph
dg = DisconnectivityGraph(graph, **params)
dg.calculate()
ax = self.canvas.axes
ax.clear()
ax.hold(True)
#draw minima as points and make them interactive
if show_minima:
xpos, minima = dg.get_minima_layout()
energies = [m.energy for m in minima]
points = ax.scatter(xpos, energies, picker=5)
def on_pick(event):
if event.artist != points:
# print "you clicked on something other than a node"
return True
thispoint = event.artist
ind = event.ind[0]
min1 = minima[ind]
print "you clicked on minimum with id", min1._id, "and energy", min1.energy
self.minimum_selected(min1)
self.canvas.mpl_connect('pick_event', on_pick)
# plot the lines and set up the rest of the plot using the built in function
dg.plot(axes=ax, show_minima=False)
self.canvas.draw()
def show_disconnectivity_graph(self):
import pylab as pl
pl.ion()
pl.clf()
ax = pl.gca()
fig = pl.gcf()
graphwrapper = Graph(self.system.database)
dg = DisconnectivityGraph(graphwrapper.graph, subgraph_size=2)
dg.calculate()
#draw minima as points
xpos, minima = dg.get_minima_layout()
energies = [m.energy for m in minima]
points = ax.scatter(xpos, energies, picker=5)
#draw line segments connecting minima
line_segments = dg.line_segments
for x, y in line_segments:
ax.plot(x, y, 'k')
#define what happens when a point is clicked on
global pick_count
pick_count = 0
def on_pick(event):
if event.artist != points:
# print "you clicked on something other than a node"
return True
thispoint = event.artist
ind = event.ind[0]
min1 = minima[ind]
print "you clicked on minimum with id", min1._id, "and energy", min1.energy
global pick_count
#print pick_count
pick_count += 1
if (pick_count % 2) == 0:
self._SelectMinimum1(min1)
else:
self._SelectMinimum2(min1)
fig = pl.gcf()
cid = fig.canvas.mpl_connect('pick_event', on_pick)
pl.show()
