def createBasinHopping(self):
GMIN.initialize()
pot = gminpot.GMINPotental(GMIN)
coords = pot.getCoords()
step = displace.RandomDisplacement()
opt = bh.BasinHopping(coords, pot, takeStep=step, temperature=0.4, storage=self.storage)
return opt
def get_basinhopping(self,
database=None,
takestep=None,
coords=None,
add_minimum=None,
max_n_minima=None,
**kwargs):
"""construct a basinhopping object with takestep and accept step already implemented
Parameters
----------
database : object
Use this object to store the minima. If None, use self.create_database()
takestep : object
Use this takestep routine. If None, use self.get_takestep()
coords : 1-d numpy array
The starting point for the basinhopping run. If None, use self.get_random_configuration()
add_minimium : callable
Call this function each time a minimum is found. This is used instead of the database.
max_n_minima : int
Only keep this number of minima in the database. The minima with the lowest energy are kept.
This is ignored if add_minimum is passed
kwargs : key word arguments
Extra key word arguments are passed to BasinHopping.
See Also
--------
pele.basinhopping
"""
kwargs = dict_copy_update(self.params["basinhopping"], kwargs)
# extract max_n_minima from kwargs
try:
val = kwargs.pop("max_n_minima")
if max_n_minima is None:
max_n_minima = val
except KeyError:
pass
pot = self.get_potential()
if coords is None:
coords = self.get_random_configuration()
if takestep is None:
takestep = self.get_takestep()
if add_minimum is None:
if database is None:
database = self.create_database()
add_minimum = database.minimum_adder(max_n_minima=max_n_minima)
bh = basinhopping.BasinHopping(coords,
pot,
takestep,
quench=self.get_minimizer(),
storage=add_minimum,
**kwargs)
return bh
def takeStep(self, coords, **kwargs):
# make 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
# random initial coordinates
coords = np.random.random(3 * natoms)
potential = lj.LJ()
step = TakeStepMonteCarlo(potential)
opt = bh.BasinHopping(coords, potential, takeStep=step)
opt.run(100)
# some visualization
try:
import pele.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(opt.coords, "A", 1)
except:
print("Could not draw using pymol, skipping this step")
import numpy as np
import oxdnagmin_ as GMIN
from pele.potentials.gminpotential import GMINPotential
import pele.basinhopping as bh
from pele.takestep import displace
from pele.storage.database import Database
# initialize GMIN
GMIN.initialize()
# create a potential which calls GMIN
potential = GMINPotential(GMIN)
# get the initial coorinates
coords = potential.getCoords()
coords = np.random.random(coords.shape)
# create takestep routine
step = displace.RandomDisplacement(stepsize=1.)
# store all minima in a database
db = Database(db="storage.sqlite", accuracy=1e-2)
# create Basinhopping object
opt = bh.BasinHopping(coords, potential, step, db.minimum_adder())
# run for 100 steps
opt.run(1000)
# now dump all the minima
i = 0
for m in db.minima():
i += 1
GMIN.userpot_dump("lowest_%03d.dat" % (i), m.coords)
# Example 3: Saving the coordinates as an xyz file
# ###########################################################
import numpy as np
import pele.potentials.lj as lj
import pele.basinhopping as bh
from pele.takestep import displace
from pele.storage.savenlowest import SaveN as saveit
natoms = 12
coords = np.random.random(3 * natoms)
potential = lj.LJ()
step = displace.RandomDisplacement(stepsize=0.5)
storage = saveit(nsave=10)
opt = bh.BasinHopping(coords, potential, step, storage=storage.insert)
opt.run(100)
with open("lowest", "w") as fout:
fout.write(str(natoms) + "\n")
fout.write(str(storage.data[0].energy) + "\n")
atoms = storage.data[0].coords.reshape(natoms, 3)
for a in atoms:
fout.write("LA " + str(a[0]) + " " + str(a[1]) + " " + str(a[2]) +
"\n")
############################################################
# some visualization
############################################################
try:
import pele.utils.pymolwrapper as pym
import ambgmin_ as GMIN
import pele.potentials.gminpotential as gminpot
import numpy as np
import pele.basinhopping as bh
from pele.optimize import _quench as quench
from pele.takestep import displace
# export PYTHONPATH=/home/ss2029/svn/GMIN/bin:$PWD/../..
GMIN.initialize()
pot = gminpot.GMINPotental(GMIN)
coords = pot.getCoords()
step = displace.RandomDisplacement(stepsize=0.7)
opt = bh.BasinHopping(coords, pot, takeStep=step, quench=quench.lbfgs_py)
opt.quenchParameters['tol'] = 1e-4
opt.run(3)
# some visualization
try:
import pele.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(opt.coords, "A", 1)
except:
print "Could not draw using pymol, skipping this step"
from pele.utils.xyz import write_xyz
write_xyz(open("final.xyz", "w"), opt.coords)
