def main():
parser = argparse.ArgumentParser(description="do nested sampling on a Lennard Jones cluster")
parser.add_argument("natoms", type=int, help="number of atoms")
parser.add_argument("db", type=str, help="location of the database")
parser.add_argument("--normalmodes", type=str, help="store the full normalmodes as well")
args = parser.parse_args()
system = LJCluster(args.natoms,)
if False:
# build the database
database = system.create_database(args.db, createdb=True)
bh = system.get_basinhopping(database)
bh.run(1000)
else:
database = system.create_database(args.db, createdb=False)
assert database.number_of_minima() > 0
print "computing the vibrational free energy and the point group order"
get_thermodynamic_information(system, database)
print "computing the normal modes"
get_all_normalmodes(system, database)
def main():
parser = argparse.ArgumentParser(
description="do nested sampling on a Lennard Jones cluster")
parser.add_argument("natoms", type=int, help="number of atoms")
parser.add_argument("db", type=str, help="location of the database")
parser.add_argument("--normalmodes",
type=str,
help="store the full normalmodes as well")
args = parser.parse_args()
system = LJCluster(args.natoms, )
if False:
# build the database
database = system.create_database(args.db, createdb=True)
bh = system.get_basinhopping(database)
bh.run(1000)
else:
database = system.create_database(args.db, createdb=False)
assert database.number_of_minima() > 0
print "computing the vibrational free energy and the point group order"
get_thermodynamic_information(system, database)
print "computing the normal modes"
get_all_normalmodes(system, database)
class TestNormalModes(unittest.TestCase):
def setUp(self):
import pele.rates.tests.__init__ as f
dirname = os.path.dirname(f.__file__)
dbfname = os.path.join(dirname, "lj15.sqlite")
if not os.path.exists(dbfname):
raise IOError("database file %s does not exist" % dbfname)
self.system = LJCluster(15)
self.db = self.system.create_database(dbfname, createdb=False)
def check(self, fvib_expected, coords, nzero, nnegative, metric=None):
pot = self.system.get_potential()
hess = pot.getHessian(coords)
freqs, modes = normalmodes(hess, metric=metric)
# print v
n, fvib = logproduct_freq2(freqs, nzero=nzero, nnegative=nnegative)
self.assertAlmostEqual(fvib, fvib_expected, 4)
self.assertEqual(n, len(coords) - nzero - nnegative)
def test_minimum(self):
m = self.db.minima()[0]
self.check(m.fvib, m.coords, 6, 0)
def test_transition_state(self):
ts = self.db.transition_states()[0]
self.check(ts.fvib, ts.coords, 6, 1)
def test_metric_tensor(self):
m = self.db.minima()[0]
mt = np.eye(m.coords.size)
self.check(m.fvib, m.coords, 6, 0, metric=mt)
def test_get_thermo_info(self):
newdb = self.system.create_database()
new2old = dict()
for ts in self.db.transition_states()[:5]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newts = newdb.addTransitionState(ts.energy, ts.coords, m1, m2)
new2old[m1] = ts.minimum1
new2old[m2] = ts.minimum2
new2old[newts] = ts
get_thermodynamic_information(self.system, newdb, nproc=2)
for new in newdb.minima() + newdb.transition_states():
old = new2old[new]
self.assertAlmostEqual(new.energy, old.energy, 4)
self.assertAlmostEqual(new.fvib, old.fvib, 4)
self.assertEqual(new.pgorder, old.pgorder)
def test():
from pele.systems import LJCluster
natoms = 13
system = LJCluster(natoms)
db = system.create_database()
# get some minima
bh = system.get_basinhopping(database=db, outstream=None)
bh.run(100)
manager = ConnectManager(db, clust_min=2)
for i in range(4):
min1, min2 = manager.get_connect_job(strategy="random")
print "connecting", min1._id, min2._id
connect = system.get_double_ended_connect(min1, min2, db, verbosity=0)
connect.connect()
print "\n\ntesting untrap"
for i in range(10):
min1, min2 = manager.get_connect_job(strategy="untrap")
print min1._id, min2._id
print "\n\ntesting combine"
for i in range(5):
min1, min2 = manager.get_connect_job(strategy="combine")
print min1._id, min2._id
print "\n\ntesting gmin"
for i in range(5):
min1, min2 = manager.get_connect_job(strategy="gmin")
print min1._id, min2._id
def test():
from pele.systems import LJCluster
from pele.landscape import ConnectManager
system = LJCluster(13)
db = system.create_database()
bh = system.get_basinhopping(db, outstream=None)
bh.run(200)
manager = ConnectManager(db)
for i in range(3):
min1, min2 = manager.get_connect_job()
connect = system.get_double_ended_connect(min1, min2, db)
connect.connect()
# get_thermodynamic_information(system, db)
print "getting thermodynamic info", db.number_of_minima()
get_thermodynamic_information(system, db, nproc=4)
for m in db.minima():
print m._id, m.pgorder, m.fvib
print "\nnow transition states"
for ts in db.transition_states():
print ts._id, ts.pgorder, ts.fvib
def bh_with_system_class():
from pele.systems import LJCluster
natoms = 17
system = LJCluster(natoms)
database = system.create_database('lj17.sqlite')
bh = system.get_basinhopping(database)
bh.run(10)
def test():
from pele.systems import LJCluster
from pele.landscape import ConnectManager
system = LJCluster(13)
db = system.create_database()
bh = system.get_basinhopping(db, outstream=None)
bh.run(200)
manager = ConnectManager(db)
for i in range(3):
min1, min2 = manager.get_connect_job()
connect = system.get_double_ended_connect(min1, min2, db)
connect.connect()
# get_thermodynamic_information(system, db)
print "getting thermodynamic info", db.number_of_minima()
get_thermodynamic_information(system, db, nproc=4)
for m in db.minima():
print m.id(), m.pgorder, m.fvib
print "\nnow transition states"
for ts in db.transition_states():
print ts.id(), ts.pgorder, ts.fvib
class TestLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 13
self.system = LJCluster(self.natoms)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), 13)
def initialize_system():
system = LJCluster(natoms)
x0 = np.random.random(natoms*3)#.reshape(natoms,3)
db = system.create_database()
step = RandomDisplacement(stepsize=1.0)
bh = system.get_basinhopping(database=db,
takestep=step,
coords=x0,temperature = 10.0)
return system, db, bh
def initialize_system():
system = LJCluster(natoms)
x0 = np.random.random(natoms * 3) #.reshape(natoms,3)
db = system.create_database()
step = RandomDisplacement(stepsize=1.0)
bh = system.get_basinhopping(database=db,
takestep=step,
coords=x0,
temperature=10.0)
return system, db, bh
def testlj6(): # pragma: no cover
from pele.systems import LJCluster
from pele.thermodynamics import get_thermodynamic_information
system = LJCluster(6)
db = system.create_database()
bh = system.get_basinhopping(db)
bh.setPrinting(ostream=None)
bh.run(10)
get_thermodynamic_information(system, db)
for m in db.minima():
print(m.energy, m.pgorder)
def testlj6(): # pragma: no cover
from pele.systems import LJCluster
from pele.thermodynamics import get_thermodynamic_information
system = LJCluster(6)
db = system.create_database()
bh = system.get_basinhopping(db)
bh.setPrinting(ostream=None)
bh.run(10)
get_thermodynamic_information(system, db)
for m in db.minima():
print(m.energy, m.pgorder)
class TestLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 13
self.system = LJCluster(self.natoms)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), 13)
def test_basinhopping_max_n_minima(self):
db = self.system.create_database()
bh = self.system.get_basinhopping(database=db, max_n_minima=2)
bh.run(10)
self.assertEqual(db.number_of_minima(), 2)
def test_basinhopping_max_n_minima_params(self):
db = self.system.create_database()
self.system.params.basinhopping.max_n_minima = 2
bh = self.system.get_basinhopping(database=db)
bh.run(10)
self.assertEqual(db.number_of_minima(), 2)
def test():
from OpenGL.GLUT import glutInit
import sys
import pylab as pl
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster
pl.ion()
natoms = 13
system = LJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
dbname = "lj%dtest.db" % (natoms,)
db = system.create_database(dbname)
#get some minima
if False:
bh = system.get_basinhopping(database=db)
bh.run(10)
minima = db.minima()
else:
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
minima = [min1, min2]
# connect some of the minima
nmax = min(3, len(minima))
m1 = minima[0]
for m2 in minima[1:nmax]:
connect = system.get_double_ended_connect(m1, m2, db)
connect.connect()
if True:
from pele.thermodynamics import get_thermodynamic_information
get_thermodynamic_information(system, db, nproc=4)
wnd = GraphViewDialog(db, app=app)
# decrunner = DECRunner(system, db, min1, min2, outstream=wnd.textEdit_writer)
glutInit()
wnd.show()
from PyQt4.QtCore import QTimer
def start():
wnd.start()
QTimer.singleShot(10, start)
sys.exit(app.exec_())
def test():
from OpenGL.GLUT import glutInit
import sys
import pylab as pl
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster
pl.ion()
natoms = 13
system = LJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
dbname = "lj%dtest.db" % (natoms,)
db = system.create_database(dbname)
#get some minima
if False:
bh = system.get_basinhopping(database=db)
bh.run(10)
minima = db.minima()
else:
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
minima = [min1, min2]
# connect some of the minima
nmax = min(3, len(minima))
m1 = minima[0]
for m2 in minima[1:nmax]:
connect = system.get_double_ended_connect(m1, m2, db)
connect.connect()
if True:
from pele.thermodynamics import get_thermodynamic_information
get_thermodynamic_information(system, db, nproc=4)
wnd = GraphViewDialog(db, app=app)
# decrunner = DECRunner(system, db, min1, min2, outstream=wnd.textEdit_writer)
glutInit()
wnd.show()
from PyQt4.QtCore import QTimer
def start():
wnd.start()
QTimer.singleShot(10, start)
sys.exit(app.exec_())
class TestGraphRatesLJ(unittest.TestCase):
def setUp(self):
current_dir = os.path.dirname(__file__)
dbfname = os.path.join(current_dir,
"lj15.{}.sqlite".format(sys.version_info.major))
print(dbfname)
self.system = LJCluster(15)
self.system.params.structural_quench_params.tol = 1e-6
self.db = self.system.create_database(dbfname, createdb=False)
# create_random_database(self.system, self.db, 10, 20)
# get_thermodynamic_information(self.system, self.db, nproc=2)
def do_check_rates(self, A, B):
rcalc = RateCalculation(self.db.transition_states(), A, B)
rcalc.compute_rates()
rAB = rcalc.get_rate_AB()
rBA = rcalc.get_rate_BA()
rla = RatesLinalg(self.db.transition_states(), A, B)
rAB_la = rla.compute_rates()
self.assertAlmostEqual(rAB, rAB_la, 7)
def do_check_committors(self, A, B):
rcalc = RateCalculation(self.db.transition_states(), A, B)
rcalc.compute_rates_and_committors()
committors = rcalc.get_committors()
rla = RatesLinalg(self.db.transition_states(), A, B)
cla = rla.compute_committors()
for m, qla in cla.items():
self.assertAlmostEqual(committors[m], qla, 7)
def test(self):
A = [self.db.minima()[0]]
B = [self.db.minima()[-1]]
self.do_check_rates(A, B)
self.do_check_committors(A, B)
def test2(self):
A = self.db.minima()[:2]
B = self.db.minima()[2:4]
self.do_check_rates(A, B)
self.do_check_committors(A, B)
def get_x0():
from pele.systems import LJCluster
natoms = 31
system = LJCluster(natoms)
db = system.create_database()
bh = system.get_basinhopping(db, outstream=None)
while db.number_of_minima() < 2:
bh.run(1)
mindist = system.get_mindist()
m1, m2 = db.minima()[:4]
d, x1, x2 = mindist(m1.coords, m2.coords)
x0 = (x1 + x2) / 2
evec0 = x2 - x1
return system, x0, evec0
class TestGraphRatesLJ(unittest.TestCase):
def setUp(self):
current_dir = os.path.dirname(__file__)
dbfname = os.path.join(current_dir, "lj15.sqlite")
print dbfname
self.system = LJCluster(15)
self.system.params.structural_quench_params.tol = 1e-6
self.db = self.system.create_database(dbfname, createdb=False)
# create_random_database(self.system, self.db, 10, 20)
# get_thermodynamic_information(self.system, self.db, nproc=2)
def do_check_rates(self, A, B):
rcalc = RateCalculation(self.db.transition_states(), A, B)
rcalc.compute_rates()
rAB = rcalc.get_rate_AB()
rBA = rcalc.get_rate_BA()
rla = RatesLinalg(self.db.transition_states(), A, B)
rAB_la = rla.compute_rates()
self.assertAlmostEqual(rAB, rAB_la, 7)
def do_check_committors(self, A, B):
rcalc = RateCalculation(self.db.transition_states(), A, B)
rcalc.compute_rates_and_committors()
committors = rcalc.get_committors()
rla = RatesLinalg(self.db.transition_states(), A, B)
cla = rla.compute_committors()
for m, qla in cla.iteritems():
self.assertAlmostEqual(committors[m], qla, 7)
def test(self):
A = [self.db.minima()[0]]
B = [self.db.minima()[-1]]
self.do_check_rates(A, B)
self.do_check_committors(A, B)
def test2(self):
A = self.db.minima()[:2]
B = self.db.minima()[2:4]
self.do_check_rates(A, B)
self.do_check_committors(A, B)
def test1(self):
from pele.systems import LJCluster
natoms = 13
system = LJCluster(natoms)
db = system.create_database()
bh = system.get_basinhopping(db)
bh.setPrinting(ostream=None)
while db.minima()[0].energy > -44.3:
bh.run(10)
m = db.minima()[0]
permlist = [range(natoms)]
match = ExactMatchAtomicCluster(permlist=permlist, can_invert=True)
calculator = PointGroupOrderCluster(match)
pgorder = calculator(m.coords)
# print pgorder
self.assertEqual(pgorder, 120)
def test1(self):
d = os.path.dirname(__file__)
dbfname = os.path.join(d, "lj75_very_small_pathsample.{}.sqlite".format(sys.version_info.major))
from pele.systems import LJCluster
natoms = 75
system = LJCluster(natoms)
db = system.create_database(dbfname, createdb=False)
permlist = [list(range(natoms))]
ts_min = list(db.minima()) + list(db.transition_states())
for m in ts_min:
match = ExactMatchAtomicCluster(permlist=permlist, can_invert=True)
calculator = PointGroupOrderCluster(match)
pgorder = calculator(m.coords)
self.assertEqual(pgorder, m.pgorder)
def spawnlj(**kwargs):
from pele.systems import LJCluster
from pele.config import config
import os
natoms = 13
sys = LJCluster(natoms)
db = sys.create_database()
x1, E1 = sys.get_random_minimized_configuration()[:2]
x2, E2 = sys.get_random_minimized_configuration()[:2]
m1 = db.addMinimum(E1, x1)
m2 = db.addMinimum(E2, x2)
optim = "/home/js850/git/OPTIM/source/build/OPTIM"
optim = config.get("exec", "OPTIM")
optim = os.path.expandvars(os.path.expanduser(optim))
spawner = SpawnOPTIM_LJ(x1, x2, sys, OPTIM=optim, **kwargs)
spawner.run()
spawner.load_results(db)
def test1(self):
d = os.path.dirname(__file__)
dbfname = os.path.join(d, "lj75_very_small_pathsample.sqlite")
from pele.systems import LJCluster
natoms = 75
system = LJCluster(natoms)
db = system.create_database(dbfname, createdb=False)
permlist = [range(natoms)]
ts_min = list(db.minima()) + list(db.transition_states())
for m in ts_min:
match = ExactMatchAtomicCluster(permlist=permlist, can_invert=True)
calculator = PointGroupOrderCluster(match)
pgorder = calculator(m.coords)
self.assertEqual(pgorder, m.pgorder)
def test():
import sys
from pele.systems import LJCluster
app = QtGui.QApplication(sys.argv)
system = LJCluster(13)
db = system.create_database()
bh = system.get_basinhopping(db, outstream=None)
bh.run(200)
obj = HeatCapacityViewer(system, db)
obj.show()
def test_start():
obj.rebuild_cv_plot()
QtCore.QTimer.singleShot(10, test_start)
sys.exit(app.exec_())
def get_x0(): # pragma: no cover
from pele.systems import LJCluster
natoms = 31
system = LJCluster(natoms)
db = system.create_database()
bh = system.get_basinhopping(db, outstream=None)
while db.number_of_minima() < 2:
bh.run(1)
mindist = system.get_mindist()
m1, m2 = db.minima()[:4]
d, x1, x2 = mindist(m1.coords, m2.coords)
x0 = (x1 + x2) / 2
evec0 = x2 - x1
return system, x0, evec0
def test():
import sys
from pele.systems import LJCluster
app = QtGui.QApplication(sys.argv)
system = LJCluster(13)
db = system.create_database()
bh = system.get_basinhopping(db, outstream=None)
bh.run(200)
obj = HeatCapacityViewer(system, db)
obj.show()
def test_start():
obj.rebuild_cv_plot()
QtCore.QTimer.singleShot(10, test_start)
sys.exit(app.exec_())
def test1(self):
from pele.systems import LJCluster
natoms = 13
system = LJCluster(natoms)
db = system.create_database()
bh = system.get_basinhopping(db)
bh.setPrinting(ostream=None)
while db.minima()[0].energy > -44.3:
bh.run(10)
m = db.minima()[0]
permlist = [list(range(natoms))]
match = ExactMatchAtomicCluster(permlist=permlist, can_invert=True)
calculator = PointGroupOrderCluster(match)
pgorder = calculator(m.coords)
# print pgorder
self.assertEqual(pgorder, 120)
def get_database(natoms=13, nconn=5):
"""create a database for a lennard jones system
fill it with minima from a basinhopping run, then connect
some of those minima using DoubleEndedConnect
"""
ljsys = LJCluster(natoms)
db = ljsys.create_database()
bh = ljsys.get_basinhopping(database=db, outstream=None)
while (len(db.minima()) < nconn + 1):
bh.run(100)
minima = list(db.minima())
m1 = minima[0]
for m2 in minima[1:nconn + 1]:
connect = ljsys.get_double_ended_connect(m1, m2, db)
connect.connect()
return db
def spawnlj(**kwargs):
from pele.systems import LJCluster
from pele.config import config
import os
natoms = 13
sys = LJCluster(natoms)
db = sys.create_database()
x1, E1 = sys.get_random_minimized_configuration()[:2]
x2, E2 = sys.get_random_minimized_configuration()[:2]
m1 = db.addMinimum(E1, x1)
m2 = db.addMinimum(E2, x2)
optim = "/home/js850/git/OPTIM/source/build/OPTIM"
optim = config.get("exec", "OPTIM")
optim = os.path.expandvars(os.path.expanduser(optim))
spawner = SpawnOPTIM_LJ(x1, x2, sys, OPTIM=optim, **kwargs)
spawner.run()
spawner.load_results(db)
class TestHeatCapacity(unittest.TestCase):
def setUp(self):
import pele.rates.tests.__init__ as f
dirname = os.path.dirname(f.__file__)
dbfname = os.path.join(dirname, "lj15.sqlite")
if not os.path.exists(dbfname):
raise IOError("database file %s does not exist" % dbfname)
self.system = LJCluster(15)
self.db = self.system.create_database(dbfname, createdb=False)
get_thermodynamic_information(self.system, self.db, nproc=None)
def test_cv(self):
kT = np.array([.1, 1.])
k = self.system.get_ndof()
minima = self.db.minima()[:10]
cvdata = minima_to_cv(minima, kT, k)
self.assertAlmostEqual(cvdata.U[0], -50.37139067, places=5)
self.assertAlmostEqual(cvdata.U[1], -31.26584667, places=5)
self.assertAlmostEqual(cvdata.Cv[0], 39.1151649, places=5)
self.assertAlmostEqual(cvdata.Cv[1], 39.20781194, places=5)
class TestHeatCapacity(unittest.TestCase):
def setUp(self):
import pele.rates.tests.__init__ as f
dirname = os.path.dirname(f.__file__)
dbfname = os.path.join(dirname, "lj15.{}.sqlite".format(sys.version_info.major))
if not os.path.exists(dbfname):
raise IOError("database file %s does not exist" % dbfname)
self.system = LJCluster(15)
self.db = self.system.create_database(dbfname, createdb=False)
get_thermodynamic_information(self.system, self.db, nproc=None)
def test_cv(self):
kT = np.array([.1, 1.])
k = self.system.get_ndof()
minima = self.db.minima()[:10]
cvdata = minima_to_cv(minima, kT, k)
self.assertAlmostEqual(cvdata.U[0], -50.37139067, places=5)
self.assertAlmostEqual(cvdata.U[1], -31.26584667, places=5)
self.assertAlmostEqual(cvdata.Cv[0], 39.1151649, places=5)
self.assertAlmostEqual(cvdata.Cv[1], 39.20781194, places=5)
def main(system_name="lj75", n_minimizations=20000):
if system_name == "lj75":
system = LJCluster(75)
elif system_name == "blj100":
system = BLJCluster(100, epsAB=1., epsBB=1., sigBB=1.3, sigAB=2.3/2)
elif system_name == "blj30":
system = BLJCluster(30, epsAB=1., epsBB=1., sigBB=1.3, sigAB=2.3/2)
else:
raise ValueError()
db = system.create_database()
tdb = BHTrajDatabase("bh_traj_new.sqlite")
if False:
minE_list = pickle.load(open(picklef, "rb"))
for minE in minE_list:
tdb.add_trajectory(system_name, minE)
if False:
for traj in tdb.get_trajectories(system_name):
print traj.trajectory_length, traj.minimum_energy_found
return
minE, etraj = do_bh_run(system, db, n_minimizations=n_minimizations)
tdb.add_trajectory(system_name, minE, etraj)
print "minimum energies found"
for traj in tdb.get_trajectories(system_name):
print traj.trajectory_length, traj.minimum_energy_found
colors = ["black", "red", "blue", "green", "red", "cyan", "magenta"]
for i, traj in enumerate(tdb.get_trajectories(system_name)):
c = colors[i%len(colors)]
plt.plot(traj.minimum_energy_trajectory, color=c)
plt.plot(traj.energy_trajectory, ':', color=c)
plt.show()
class TestBuildDatabase(unittest.TestCase):
def setUp(self):
self.natoms = 6
self.system = LJCluster(self.natoms)
# create a database
self.database = self.system.create_database()
# add some minima to the database
bh = self.system.get_basinhopping(self.database, outstream=None)
while self.database.number_of_minima() < 2:
bh.run(1)
get_thermodynamic_information(self.system, self.database)
def test(self):
self.assertGreaterEqual(self.database.number_of_minima(), 2)
for m in self.database.minima():
self.assertIsNotNone(m.energy)
self.assertIsNotNone(m.pgorder)
self.assertIsNotNone(m.fvib)
# test that the lowest minimum has the right vibrational free energy
self.assertAlmostEqual(self.database.minima()[0].fvib, 56.085, 2)
if faccept > self.target_new_min_accept_prob:
driver.acceptTest.temperature *= self.Tfactor
else:
driver.acceptTest.temperature /= self.Tfactor
if self.verbose:
print(" temperature is now %.4g ratio %.4g target %.4g" %
(driver.acceptTest.temperature, faccept,
self.target_new_min_accept_prob))
if __name__ == "__main__":
import numpy as np
from pele.takestep import displace
from pele.systems import LJCluster
natoms = 38
sys = LJCluster(natoms=38)
# random initial coordinates
coords = sys.get_random_configuration()
takeStep = displace.RandomDisplacement(stepsize=0.4)
tsAdaptive = AdaptiveStepsizeTemperature(takeStep,
interval=300,
verbose=True)
db = sys.create_database()
opt = sys.get_basinhopping(database=db, takestep=tsAdaptive, coords=coords)
opt.printfrq = 50
opt.run(5000)
db.session.add(nm)
db.session.commit()
# # calculate the eigenvalues and eigenvectors of the hessian and attach them to the database
# eval, evec = get_eig(hess)
# if len(m.hessian_eigs) == 0:
# nm = HessianEigs(m, eval, evec)
db.session.commit()
if __name__ == "__main__":
from pele.systems import LJCluster
from pele.utils.hessian import get_sorted_eig
system = LJCluster(20)
db = system.create_database() #"test.sqlite")
coords, energy = system.get_random_minimized_configuration()[:2]
print energy
m = db.addMinimum(energy, coords)
pot = system.get_potential()
e, g, hess = pot.getEnergyGradientHessian(coords)
eval, evec = get_sorted_eig(hess)
epair = NormalModes(m, eval, evec, nzero=6, nnegative=0)
db.session.commit()
print m.normal_modes[0].vectors.shape
if False:
print m.normal_modes
print m.normal_modes[0].freq, eval[0]
epair = NormalModes(m, eval[1], evec[:, 1])
def takeStep(self, coords, **kwargs):
# ake a new monte carlo class
mc = MonteCarlo(coords,
self.potential,
self.mcstep,
temperature=self.T,
outstream=None)
mc.run(self.nsteps)
coords[:] = mc.coords[:]
def updateStep(self, acc, **kwargs):
pass
natoms = 12
niter = 100
system = LJCluster(natoms)
# define a custom takestep routine
potential = system.get_potential()
reseed = TakeStepMonteCarlo(potential, T=100, nsteps=1000)
takestep = system.get_takestep()
stepGroup = Reseeding(takestep, reseed, maxnoimprove=20)
db = system.create_database()
bh = system.get_basinhopping(database=db, takestep=stepGroup)
bh.run(niter)
print "the lowest energy found after", niter, " basinhopping steps is", db.minima(
)[0].energy
print ""
from pele.systems import LJCluster
natoms = 38
system = LJCluster(natoms)
# load the coordinates from disk
coords1 = np.genfromtxt("coords.A").flatten()
coords2 = np.genfromtxt("coords.B").flatten()
# minimize them
quencher = system.get_minimizer()
ret1 = quencher(coords1)
ret2 = quencher(coords2)
# make a database and add the minima
db = system.create_database()
coords, E = ret1[:2]
min1 = db.addMinimum(E, coords)
coords, E = ret2[:2]
min2 = db.addMinimum(E, coords)
# do the double ended connect run
connect = system.get_double_ended_connect(min1, min2, db)
connect.connect()
success = connect.success()
if not success:
print "failed to find connection"
else:
mints, S, energies = connect.returnPath()
nts = (len(mints) - 1)/2
print "found a path with", nts, "transition states"
if faccept > self.target_new_min_accept_prob:
driver.acceptTest.temperature *= self.Tfactor
else:
driver.acceptTest.temperature /= self.Tfactor
if self.verbose:
print(" temperature is now %.4g ratio %.4g target %.4g" % (driver.acceptTest.temperature,
faccept, self.target_new_min_accept_prob))
if __name__ == "__main__":
import numpy as np
from pele.takestep import displace
from pele.systems import LJCluster
natoms = 38
sys = LJCluster(natoms=38)
# random initial coordinates
coords = sys.get_random_configuration()
takeStep = displace.RandomDisplacement(stepsize=0.4)
tsAdaptive = AdaptiveStepsizeTemperature(takeStep, interval=300, verbose=True)
db = sys.create_database()
opt = sys.get_basinhopping(database=db, takestep=tsAdaptive, coords=coords)
opt.printfrq = 50
opt.run(5000)
we will use as an example system the Lennard-Jones cluster with a small number of atoms.
Since we don't already have a database, for this example we'll build a small one using
basinhopping"
"""
import numpy as np
import logging
from pele.systems import LJCluster
from pele.utils.disconnectivity_graph import DisconnectivityGraph, database2graph
natoms = 13
system = LJCluster(natoms)
use_existing_database = False
if use_existing_database:
db = system.create_database("lj13.sqlite", createdb=False)
else:
# build a small database using basinhopping
print "building a small database using basinhopping" ""
db = system.create_database()
bh = system.get_basinhopping(database=db, outstream=None)
bh.run(20)
print "starting with a database of", len(db.minima()), "minima"
# turn of status printing for the connect run
# first use the logging module to turn off the status messages
logger = logging.getLogger("pele.connect")
logger.setLevel("WARNING")
# connect all minima to the lowest minimum
class TestNormalModes(unittest.TestCase):
def setUp(self):
import numpy as np
s = np.random.randint(1000000)
s = 322846
self.seed = s
sys.stderr.write("setUp: seed {}\n".format(self.seed))
np.random.seed(s)
import pele.rates.tests.__init__ as f
dirname = os.path.dirname(f.__file__)
dbfname = os.path.join(dirname, "lj15.{}.sqlite".format(sys.version_info.major))
if not os.path.exists(dbfname):
raise IOError("database file %s does not exist" % dbfname)
self.system = LJCluster(15)
self.db = self.system.create_database(dbfname, createdb=False)
def check(self, fvib_expected, coords, nzero, nnegative, metric=None):
pot = self.system.get_potential()
hess = pot.getHessian(coords)
freqs, modes = normalmodes(hess, metric=metric)
# print v
n, fvib = logproduct_freq2(freqs, nzero=nzero, nnegative=nnegative)
self.assertAlmostEqual(fvib, fvib_expected, 4)
self.assertEqual(n, len(coords) - nzero - nnegative)
def test_minimum(self):
m = self.db.minima()[0]
self.check(m.fvib, m.coords, 6, 0)
def test_transition_state(self):
ts = self.db.transition_states()[0]
self.check(ts.fvib, ts.coords, 6, 1)
def test_metric_tensor(self):
m = self.db.minima()[0]
mt = np.eye(m.coords.size)
self.check(m.fvib, m.coords, 6, 0, metric=mt)
def test_get_thermo_info(self):
# note, there is an intermittant error in this test
# it causes the system to lock, and has to do with multiprocessing
sys.stderr.write("test_get_thermo_info: seed {}\n".format(self.seed))
newdb = self.system.create_database()
new2old = dict()
for ts in self.db.transition_states()[:5]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newts = newdb.addTransitionState(ts.energy, ts.coords, m1, m2)
new2old[m1] = ts.minimum1
new2old[m2] = ts.minimum2
new2old[newts] = ts
get_thermodynamic_information(self.system, newdb, nproc=2, verbose=True)
for new in newdb.minima() + newdb.transition_states():
old = new2old[new]
self.assertAlmostEqual(new.energy, old.energy, 4)
self.assertAlmostEqual(new.fvib, old.fvib, 4)
self.assertEqual(new.pgorder, old.pgorder)
def test_too_few_zero_modes(self):
self.system.get_nzero_modes = lambda: 10
newdb = self.system.create_database()
for ts in self.db.transition_states()[:4]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newdb.addTransitionState(ts.energy, ts.coords, m1, m2)
get_thermodynamic_information(self.system, newdb, nproc=2, verbose=True)
for ts in newdb.transition_states():
self.assertTrue(ts.invalid)
for m in newdb.minima():
self.assertTrue(m.invalid)
def test_too_few_negative_modes(self):
newdb = self.system.create_database()
tslist = []
for ts in self.db.transition_states()[:2]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
# add a minima as a transition state
newts = newdb.addTransitionState(m1.energy, m1.coords, m1, m2)
tslist.append(newts)
# with self.assertRaises(ValueError):
get_thermodynamic_information(self.system, newdb, nproc=2, verbose=False)
for ts in tslist:
self.assertTrue(ts.invalid)
def test_too_many_negative_modes(self):
newdb = self.system.create_database()
mlist = []
for ts in self.db.transition_states()[:2]:
# add a transition state as a minimum
m1 = newdb.addMinimum(ts.energy, ts.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newts = newdb.addTransitionState(m1.energy, m1.coords, m1, m2)
mlist.append(m1)
# with self.assertRaises(ValueError):
get_thermodynamic_information(self.system, newdb, nproc=2, verbose=False)
for m in mlist:
self.assertTrue(m.invalid)
self.ui.label.setText(label)
if with_path:
coordspath = np.array(self.quench_path)
self.ui.show3d.setCoordsPath(coordspath, frame=-1)
else:
self.ui.show3d.setCoords(self.coords, index=2)
self.ui.show3d.setCoords(self.quenched, index=1)
if __name__ == "__main__":
import sys
import pylab as pl
from OpenGL.GLUT import glutInit
glutInit()
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster
pl.ion()
natoms = 13
system = LJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
db = system.create_database(db=":memory:")
system.database = db
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
wnd = TakestepExplorer(app=app, system=system, database=db)
wnd.show()
from PyQt4.QtCore import QTimer
sys.exit(app.exec_())
class TestBuildDatabase(unittest.TestCase):
def setUp(self):
self.natoms = 6
self.system = LJCluster(self.natoms)
# create a database
self.database = self.system.create_database()
# add some minima to the database
bh = self.system.get_basinhopping(self.database, outstream=None)
while self.database.number_of_minima() < 2:
bh.run(1)
get_thermodynamic_information(self.system, self.database)
get_all_normalmodes(self.system, self.database)
self.ndof = self.natoms * 3 - 6
self.sampler = SASampler(self.database.minima(), self.ndof)
# def test(self):
# for m in self.database.minima():
# print m.energy
# print self.sampler.compute_weights(-11.7)
# for i in range(10):
# m = self.sampler.sample_minimum(-11)
# print m._id
def compute_weights(self, Emax, k):
print [m.energy for m in self.database.minima()], Emax
lweights = [ - np.log(m.pgorder) + 0.5 * k * np.log(Emax - m.energy) - 0.5 * m.fvib
for m in self.database.minima() if m.energy < Emax]
lweights = np.array(lweights)
if lweights.size <= 1: return lweights
lwmax = lweights.max()
lweights -= lwmax
return np.exp(lweights)
def test1(self):
Emax = -11.7
minima, weights = self.sampler.compute_weights(0.)
minima, weights = self.sampler.compute_weights(Emax)
self.assertAlmostEqual(weights[0], 0.81256984, 3)
self.assertAlmostEqual(weights[1], 1., 7)
new_weights = self.compute_weights(Emax, self.ndof)
print weights
print new_weights
def test2(self):
Emax = -11.7
minima, weights = self.sampler.compute_weights(Emax)
minima, weights = self.sampler.compute_weights(Emax)
self.assertAlmostEqual(weights[0], 0.81256984, 3)
self.assertAlmostEqual(weights[1], 1., 7)
def test3(self):
m = self.sampler.sample_minimum(-11.7)
self.assertIn(m, self.database.minima())
def test4(self):
"""check that the HSA energy is computed correctly"""
pot = self.system.get_potential()
for m in self.database.minima():
x = m.coords.copy()
x += np.random.uniform(-1e-3, 1e-3, x.shape)
ehsa = self.sampler.compute_energy(x, m, x0=m.coords)
ecalc = pot.getEnergy(x)
ecompare = (ehsa - ecalc) / (ecalc - m.energy)
print ehsa - m.energy, ecalc - m.energy, m.energy, ecompare
self.assertAlmostEqual(ecompare, 0., 1)
def test_rotation(self):
"""assert that the HSA energy is *not* invariant under rotation"""
pot = self.system.get_potential()
aa = rotations.random_aa()
rmat = rotations.aa2mx(aa)
from pele.mindist import TransformAtomicCluster
tform = TransformAtomicCluster(can_invert=True)
for m in self.database.minima():
x = m.coords.copy()
# randomly move the atoms by a small amount
x += np.random.uniform(-1e-3, 1e-3, x.shape)
ehsa1 = self.sampler.compute_energy(x, m, x0=m.coords)
ecalc = pot.getEnergy(x)
# now rotate by a random matrix
xnew = x.copy()
tform.rotate(xnew, rmat)
ehsa2 = self.sampler.compute_energy(xnew, m, x0=m.coords)
ecalc2 = pot.getEnergy(xnew)
self.assertAlmostEqual(ecalc, ecalc2, 5)
self.assertNotAlmostEqual(ehsa1, ehsa2, 1)
# def test_rotation_2(self):
# """assert that the HSA energy *is* invariant under rotation *if* the initial coords are also rotated"""
# pot = self.system.get_potential()
# aa = rotations.random_aa()
# rmat = rotations.aa2mx(aa)
# from pele.mindist import TransformAtomicCluster
# tform = TransformAtomicCluster(can_invert=True)
# for m in self.database.minima():
# x = m.coords.copy()
# # randomly move the atoms by a small amount
# x += np.random.uniform(-1e-3, 1e-3, x.shape)
# ehsa1 = self.sampler.compute_energy(x, m, x0=m.coords)
# ecalc = pot.getEnergy(x)
# # now rotate by a random matrix
# xnew = x.copy()
# tform.rotate(xnew, rmat)
# xmnew = m.coords.copy()
# tform.rotate(xmnew, rmat)
# ehsa2 = self.sampler.compute_energy(xnew, m, x0=xmnew)
# ecalc2 = pot.getEnergy(xnew)
# self.assertAlmostEqual(ecalc, ecalc2, 5)
# self.assertAlmostEqual(ehsa1, ehsa2, 3)
def test_permutation(self):
"""assert that the HSA energy is not invariant under permutation"""
pot = self.system.get_potential()
perm = range(self.natoms)
np.random.shuffle(perm)
from pele.mindist import TransformAtomicCluster
tform = TransformAtomicCluster(can_invert=True)
for m in self.database.minima():
x = m.coords.copy()
# randomly move the atoms by a small amount
x += np.random.uniform(-1e-3, 1e-3, x.shape)
ehsa1 = self.sampler.compute_energy(x, m, x0=m.coords)
ecalc = pot.getEnergy(x)
# now rotate by a random matrix
xnew = x.copy()
xnew = tform.permute(xnew, perm)
ehsa2 = self.sampler.compute_energy(xnew, m, x0=m.coords)
ecalc2 = pot.getEnergy(xnew)
self.assertAlmostEqual(ecalc, ecalc2, 5)
self.assertNotAlmostEqual(ehsa1, ehsa2, 1)
db.session.add(nm)
db.session.commit()
# # calculate the eigenvalues and eigenvectors of the hessian and attach them to the database
# eval, evec = get_eig(hess)
# if len(m.hessian_eigs) == 0:
# nm = HessianEigs(m, eval, evec)
db.session.commit()
if __name__ == "__main__":
from pele.systems import LJCluster
from pele.utils.hessian import get_sorted_eig
system = LJCluster(20)
db = system.create_database()#"test.sqlite")
coords, energy = system.get_random_minimized_configuration()[:2]
print energy
m = db.addMinimum(energy, coords)
pot = system.get_potential()
e, g, hess = pot.getEnergyGradientHessian(coords)
eval, evec = get_sorted_eig(hess)
epair = NormalModes(m, eval, evec, nzero=6, nnegative=0)
db.session.commit()
print m.normal_modes[0].vectors.shape
if False:
print m.normal_modes
print m.normal_modes[0].freq, eval[0]
class TestNormalModes(unittest.TestCase):
def setUp(self):
import numpy as np
s = np.random.randint(1000000)
s = 322846
self.seed = s
sys.stderr.write("setUp: seed {}\n".format(self.seed))
np.random.seed(s)
import pele.rates.tests.__init__ as f
dirname = os.path.dirname(f.__file__)
dbfname = os.path.join(dirname,
"lj15.{}.sqlite".format(sys.version_info.major))
if not os.path.exists(dbfname):
raise IOError("database file %s does not exist" % dbfname)
self.system = LJCluster(15)
self.db = self.system.create_database(dbfname, createdb=False)
def check(self, fvib_expected, coords, nzero, nnegative, metric=None):
pot = self.system.get_potential()
hess = pot.getHessian(coords)
freqs, modes = normalmodes(hess, metric=metric)
# print v
n, fvib = logproduct_freq2(freqs, nzero=nzero, nnegative=nnegative)
self.assertAlmostEqual(fvib, fvib_expected, 4)
self.assertEqual(n, len(coords) - nzero - nnegative)
def test_minimum(self):
m = self.db.minima()[0]
self.check(m.fvib, m.coords, 6, 0)
def test_transition_state(self):
ts = self.db.transition_states()[0]
self.check(ts.fvib, ts.coords, 6, 1)
def test_metric_tensor(self):
m = self.db.minima()[0]
mt = np.eye(m.coords.size)
self.check(m.fvib, m.coords, 6, 0, metric=mt)
def test_get_thermo_info(self):
# note, there is an intermittant error in this test
# it causes the system to lock, and has to do with multiprocessing
sys.stderr.write("test_get_thermo_info: seed {}\n".format(self.seed))
newdb = self.system.create_database()
new2old = dict()
for ts in self.db.transition_states()[:5]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newts = newdb.addTransitionState(ts.energy, ts.coords, m1, m2)
new2old[m1] = ts.minimum1
new2old[m2] = ts.minimum2
new2old[newts] = ts
get_thermodynamic_information(self.system,
newdb,
nproc=2,
verbose=True)
for new in newdb.minima() + newdb.transition_states():
old = new2old[new]
self.assertAlmostEqual(new.energy, old.energy, 4)
self.assertAlmostEqual(new.fvib, old.fvib, 4)
self.assertEqual(new.pgorder, old.pgorder)
def test_too_few_zero_modes(self):
self.system.get_nzero_modes = lambda: 10
newdb = self.system.create_database()
for ts in self.db.transition_states()[:4]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newdb.addTransitionState(ts.energy, ts.coords, m1, m2)
get_thermodynamic_information(self.system,
newdb,
nproc=2,
verbose=True)
for ts in newdb.transition_states():
self.assertTrue(ts.invalid)
for m in newdb.minima():
self.assertTrue(m.invalid)
def test_too_few_negative_modes(self):
newdb = self.system.create_database()
tslist = []
for ts in self.db.transition_states()[:2]:
m1 = newdb.addMinimum(ts.minimum1.energy, ts.minimum1.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
# add a minima as a transition state
newts = newdb.addTransitionState(m1.energy, m1.coords, m1, m2)
tslist.append(newts)
# with self.assertRaises(ValueError):
get_thermodynamic_information(self.system,
newdb,
nproc=2,
verbose=False)
for ts in tslist:
self.assertTrue(ts.invalid)
def test_too_many_negative_modes(self):
newdb = self.system.create_database()
mlist = []
for ts in self.db.transition_states()[:2]:
# add a transition state as a minimum
m1 = newdb.addMinimum(ts.energy, ts.coords)
m2 = newdb.addMinimum(ts.minimum2.energy, ts.minimum2.coords)
newts = newdb.addTransitionState(m1.energy, m1.coords, m1, m2)
mlist.append(m1)
# with self.assertRaises(ValueError):
get_thermodynamic_information(self.system,
newdb,
nproc=2,
verbose=False)
for m in mlist:
self.assertTrue(m.invalid)
def start():
wnd.compute_rates()
if __name__ == "__main__":
from OpenGL.GLUT import glutInit
import sys
import pylab as pl
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster
pl.ion()
natoms = 13
system = LJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
dbname = "lj%dtest.db" % (natoms,)
db = system.create_database(dbname)
# get some minima
if False:
bh = system.get_basinhopping(database=db)
bh.run(10)
minima = db.minima()
else:
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
minima = [min1, min2]
# connect some of the minima
coordspath = np.array(self.quench_path)
self.ui.show3d.setCoordsPath(coordspath, frame=-1)
else:
self.ui.show3d.setCoords(self.coords, index=2)
self.ui.show3d.setCoords(self.quenched, index=1)
if __name__ == "__main__":
import sys
import pylab as pl
from OpenGL.GLUT import glutInit
glutInit()
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster
pl.ion()
natoms = 13
system = LJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
db = system.create_database(db=":memory:")
system.database = db
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
wnd = TakestepExplorer(app=app, system=system, database = db)
wnd.show()
from PyQt4.QtCore import QTimer
sys.exit(app.exec_())
class TestBuildDatabase(unittest.TestCase):
def setUp(self):
self.natoms = 6
self.system = LJCluster(self.natoms)
# create a database
self.database = self.system.create_database()
# add some minima to the database
bh = self.system.get_basinhopping(self.database, outstream=None)
while self.database.number_of_minima() < 2:
bh.run(1)
get_thermodynamic_information(self.system, self.database)
get_all_normalmodes(self.system, self.database)
self.ndof = self.natoms * 3 - 6
self.sampler = SASampler(self.database.minima(), self.ndof)
# def test(self):
# for m in self.database.minima():
# print m.energy
# print self.sampler.compute_weights(-11.7)
# for i in range(10):
# m = self.sampler.sample_minimum(-11)
# print m._id
def test1(self):
Emax = -11.7
minima, weights = self.sampler.compute_weights(0.)
minima, weights = self.sampler.compute_weights(Emax)
self.assertAlmostEqual(weights[0], 0.81256984, 3)
self.assertAlmostEqual(weights[1], 1., 7)
def test2(self):
Emax = -11.7
minima, weights = self.sampler.compute_weights(Emax)
minima, weights = self.sampler.compute_weights(Emax)
self.assertAlmostEqual(weights[0], 0.81256984, 3)
self.assertAlmostEqual(weights[1], 1., 7)
def test3(self):
m = self.sampler.sample_minimum(-11.7)
self.assertIn(m, self.database.minima())
def test4(self):
"""check that the HSA energy is computed correctly"""
pot = self.system.get_potential()
for m in self.database.minima():
x = m.coords.copy()
x += np.random.uniform(-1e-3, 1e-3, x.shape)
ehsa = self.sampler.compute_energy(x, m, x0=m.coords)
ecalc = pot.getEnergy(x)
ecompare = (ehsa - ecalc) / (ecalc - m.energy)
print ehsa - m.energy, ecalc - m.energy, m.energy, ecompare
self.assertAlmostEqual(ecompare, 0., 1)
def test_rotation(self):
"""assert that the HSA energy is *not* invariant under rotation"""
pot = self.system.get_potential()
aa = rotations.random_aa()
rmat = rotations.aa2mx(aa)
from pele.mindist import TransformAtomicCluster
tform = TransformAtomicCluster(can_invert=True)
for m in self.database.minima():
x = m.coords.copy()
# randomly move the atoms by a small amount
x += np.random.uniform(-1e-3, 1e-3, x.shape)
ehsa1 = self.sampler.compute_energy(x, m, x0=m.coords)
ecalc = pot.getEnergy(x)
# now rotate by a random matrix
xnew = x.copy()
tform.rotate(xnew, rmat)
ehsa2 = self.sampler.compute_energy(xnew, m, x0=m.coords)
ecalc2 = pot.getEnergy(xnew)
self.assertAlmostEqual(ecalc, ecalc2, 5)
self.assertNotAlmostEqual(ehsa1, ehsa2, 1)
# def test_rotation_2(self):
# """assert that the HSA energy *is* invariant under rotation *if* the initial coords are also rotated"""
# pot = self.system.get_potential()
# aa = rotations.random_aa()
# rmat = rotations.aa2mx(aa)
# from pele.mindist import TransformAtomicCluster
# tform = TransformAtomicCluster(can_invert=True)
# for m in self.database.minima():
# x = m.coords.copy()
# # randomly move the atoms by a small amount
# x += np.random.uniform(-1e-3, 1e-3, x.shape)
# ehsa1 = self.sampler.compute_energy(x, m, x0=m.coords)
# ecalc = pot.getEnergy(x)
# # now rotate by a random matrix
# xnew = x.copy()
# tform.rotate(xnew, rmat)
# xmnew = m.coords.copy()
# tform.rotate(xmnew, rmat)
# ehsa2 = self.sampler.compute_energy(xnew, m, x0=xmnew)
# ecalc2 = pot.getEnergy(xnew)
# self.assertAlmostEqual(ecalc, ecalc2, 5)
# self.assertAlmostEqual(ehsa1, ehsa2, 3)
def test_permutation(self):
"""assert that the HSA energy is not invariant under permutation"""
pot = self.system.get_potential()
perm = range(self.natoms)
np.random.shuffle(perm)
from pele.mindist import TransformAtomicCluster
tform = TransformAtomicCluster(can_invert=True)
for m in self.database.minima():
x = m.coords.copy()
# randomly move the atoms by a small amount
x += np.random.uniform(-1e-3, 1e-3, x.shape)
ehsa1 = self.sampler.compute_energy(x, m, x0=m.coords)
ecalc = pot.getEnergy(x)
# now rotate by a random matrix
xnew = x.copy()
xnew = tform.permute(xnew, perm)
ehsa2 = self.sampler.compute_energy(xnew, m, x0=m.coords)
ecalc2 = pot.getEnergy(xnew)
self.assertAlmostEqual(ecalc, ecalc2, 5)
self.assertNotAlmostEqual(ehsa1, ehsa2, 1)
Since we don't already have a database, for this example we'll build a small one using
basinhopping"
"""
import numpy as np
import logging
from pele.systems import LJCluster
from pele.utils.disconnectivity_graph import DisconnectivityGraph, database2graph
natoms = 13
system = LJCluster(natoms)
use_existing_database = False
if use_existing_database:
db = system.create_database("lj13.sqlite", createdb=False)
else:
# build a small database using basinhopping
print "building a small database using basinhopping"""
db = system.create_database()
bh = system.get_basinhopping(database=db, outstream=None)
bh.run(20)
print "starting with a database of", len(db.minima()), "minima"
# turn of status printing for the connect run
# first use the logging module to turn off the status messages
logger = logging.getLogger("pele.connect")
logger.setLevel("WARNING")
