def _compute_barriers(self, graph, min1):
"""for each minimum graph compute the (approximate) energy barrier to min1"""
dgraph = DisconnectivityGraph(graph, nlevels=self.nlevels)
dgraph.calculate()
tree = dgraph.tree_graph
energy_barriers = dict()
self._recursive_label(tree, min1, energy_barriers)
return energy_barriers
def test_disconn_graph(self,database):
from pygmin.utils.disconnectivity_graph import DisconnectivityGraph
from pygmin.landscape import TSGraph
import matplotlib.pyplot as plt
graph = TSGraph(database).graph
dg = DisconnectivityGraph(graph, nlevels=3, center_gmin=True)
dg.calculate()
dg.plot()
plt.show()
def _build_disconnectivity_graph(self, **params):
if self.database is None:
graph = self.graph
else:
db = self.database
if self.params.has_key('Emax'):
graph = reduced_db2graph(db, params['Emax'])
else:
graphwrapper = TSGraph(db)
graph = graphwrapper.graph
dg = DisconnectivityGraph(graph, **params)
dg.calculate()
self.dg = dg
logger = logging.getLogger("pygmin.connect")
logger.setLevel("WARNING")
# now create the double ended connect object
connect = system.get_double_ended_connect(m1, m2, db)
connect.connect()
mints, S, energies = connect.returnPath()
nts = (len(mints) - 1) / 2
print "\nprint found a connection with", nts, "transition states"
# connect all minima to the lowest minimum
print "now connecting all the minima to the lowest energy minimum"
m1 = db.minima()[0]
for m2 in db.minima()[1:]:
print "connecting minima with id's", m1._id, m2._id
connect = system.get_double_ended_connect(m1, m2, db)
connect.connect()
# print some data about the database
print "database summary:"
print " ", len(db.minima()), "minima"
print " ", len(db.transition_states()), "transition states"
# finally, create a disconnectivity graph from the database
print "computing and showing disconnectivity graph"
import pylab as pl
graph = database2graph(db)
dg = DisconnectivityGraph(graph, nlevels=6)
dg.calculate()
dg.plot()
pl.show()
from pygmin.utils.disconnectivity_graph import DisconnectivityGraph
from pygmin.storage import Database
from pygmin.landscape import TSGraph
import pylab as pl
import numpy as np
kbT = 0.75
db = Database(db="tip4p_8.sqlite", createdb=False)
graph = TSGraph(db)
dg = DisconnectivityGraph(graph.graph, db.minima(), subgraph_size=20)
dg.calculate()
dg.plot()
for m in db.minima():
if m.pgorder != 2:
print m.pgorder
m.free_energy = m.energy + kbT * 0.5 * m.fvib + kbT * np.log(m.pgorder)
for ts in db.transition_states():
# if ts.pgorder != 2:
print ts.pgorder
#assert ts.pgorder == 2
ts.free_energy = ts.energy + kbT * 0.5 * ts.fvib + kbT * np.log(
ts.pgorder) + kbT * np.log(kbT)
if ts.free_energy > ts.minimum1.free_energy or ts.free_energy > ts.minimum2.free_energy:
print "warning, free energy of transition state lower than minimum"
print ts.free_energy, ts.minimum1.free_energy, ts.minimum2.free_energy
def make_disconnectivity_graph(database):
graph = TSGraph(database).graph
dg = DisconnectivityGraph(graph, nlevels=3, center_gmin=True)
dg.calculate()
dg.plot()
plt.show()
