def runtest(X, pot, natoms = 100, iprint=-1):
from _lbfgs_py import PrintEvent
tol = 1e-5
maxstep = 0.005
Xinit = np.copy(X)
e, g = pot.getEnergyGradient(X)
print "energy", e
lbfgs = LBFGS(X, pot, maxstep = 0.1, nsteps=10000, tol=tol,
iprint=iprint, H0=2.)
printevent = PrintEvent( "debugout.xyz")
lbfgs.attachEvent(printevent)
ret = lbfgs.run()
print ret
print ""
print "now do the same with scipy lbfgs"
from pygmin.optimize import lbfgs_scipy as quench
ret = quench(Xinit, pot, tol = tol)
print ret
#print ret[1], ret[2], ret[3]
if False:
print "now do the same with scipy bfgs"
from pygmin.optimize import bfgs as oldbfgs
ret = oldbfgs(Xinit, pot, tol = tol)
print ret
if False:
print "now do the same with gradient + linesearch"
import _bfgs
gpl = _bfgs.GradientPlusLinesearch(Xinit, pot, maxstep = 0.1)
ret = gpl.run(1000, tol = 1e-6)
print ret
if False:
print "calling from wrapper function"
from pygmin.optimize import lbfgs_py
ret = lbfgs_py(Xinit, pot, tol = tol)
print ret
if True:
print ""
print "now do the same with lbfgs_py"
from pygmin.optimize import lbfgs_py
ret = lbfgs_py(Xinit, pot, tol = tol)
print ret
try:
import pygmin.utils.pymolwrapper as pym
pym.start()
for n, coords in enumerate(printevent.coordslist):
coords=coords.reshape(natoms, 3)
pym.draw_spheres(coords, "A", n)
except ImportError:
print "error loading pymol"
def test(natoms = 40, boxl=4.):
import pygmin.potentials.ljpshiftfast as ljpshift
import pygmin.defaults as defaults
from pygmin.utils.neighbor_list import makeBLJNeighborListPot
ntypeA = int(natoms*0.8)
ntypeB = natoms - ntypeA
rcut = 2.5
freezelist = range(ntypeA/2) + range(ntypeA,ntypeA+ntypeB/2)
nfrozen = len(freezelist)
print "nfrozen", nfrozen
coords = np.random.uniform(-1,1,natoms*3)*(natoms)**(1./3)/2
NLblj = ljpshift.LJpshift(natoms, ntypeA, rcut=rcut, boxl=boxl)
blj = FreezePot(NLblj, freezelist)
pot = makeBLJNeighborListPotFreeze(natoms, freezelist, ntypeA=ntypeA, rcut=rcut, boxl=boxl)
#pot = FreezePot(NLpot, freezelist)
eblj = blj.getEnergy(coords)
print "blj energy", eblj
epot = pot.getEnergy(coords)
print "mcpot energy", epot
print "difference", (epot - eblj)/eblj
ret1 = defaults.quenchRoutine(coords, blj.getEnergyGradient, iprint=-11)
np.savetxt("out.coords", ret1[0])
print "energy from quench1", ret1[1]
ret2 = defaults.quenchRoutine(coords, pot.getEnergyGradient, iprint=-1)
print "energy from quench2", ret2[1]
print "ret1 evaluated in both potentials", pot.getEnergy(ret1[0]), blj.getEnergy(ret1[0])
print "ret2 evaluated in both potentials", pot.getEnergy(ret2[0]), blj.getEnergy(ret2[0])
coords = ret1[0]
e1, g1 = blj.getEnergyGradient(coords)
e2, g2 = pot.getEnergyGradient(coords)
print "energy difference from getEnergyGradient", (e2 - e1)
print "largest gradient difference", np.max(np.abs(g2-g1))
print "rms gradients", np.linalg.norm(g1)/np.sqrt(len(g1)), np.linalg.norm(g2)/np.sqrt(len(g1))
if True:
for subpot in pot.pot.potentials:
nl = subpot
print "number of times neighbor list was remade:", nl.buildcount, "out of", nl.count
if False:
try:
import pygmin.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(np.reshape(coords,[-1,3]), "A", 1)
pym.draw_spheres(np.reshape(ret1[0],[-1,3]), "A", 2)
pym.draw_spheres(np.reshape(ret2[0],[-1,3]), "A", 3)
except ImportError:
print "Could not draw using pymol, skipping this step"
def runtest(X, pot, natoms=100, iprint=-1):
from lbfgs_py import PrintEvent
tol = 1e-5
maxstep = 0.005
Xinit = np.copy(X)
e, g = pot.getEnergyGradient(X)
print "energy", e
lbfgs = LBFGS(X, pot, maxstep=0.1)
printevent = PrintEvent("debugout.xyz")
#lbfgs.attachEvent(printevent)
ret = lbfgs.run(10000, tol=tol, iprint=iprint)
print "done", ret[1], ret[2], ret[3], ret[5]
print ""
print "now do the same with scipy lbfgs"
from pygmin.optimize import lbfgs_scipy as quench
ret = quench(Xinit, pot.getEnergyGradient, tol=tol)
print ret[1], ret[2], ret[3]
if False:
print "now do the same with scipy bfgs"
from pygmin.optimize import bfgs as oldbfgs
ret = oldbfgs(Xinit, pot.getEnergyGradient, tol=tol)
print ret[1], ret[2], ret[3]
if False:
print "now do the same with gradient + linesearch"
import bfgs
gpl = bfgs.GradientPlusLinesearch(Xinit, pot, maxstep=0.1)
ret = gpl.run(1000, tol=1e-6)
print ret[1], ret[2], ret[3]
if True:
print ""
print "calling from wrapper function"
from pygmin.optimize import mylbfgs as quench
ret = quench(Xinit, pot.getEnergyGradient, tol=tol)
print ret[1], ret[2], ret[3]
if True:
print ""
print "now do the same with lbfgs_py"
from pygmin.optimize import lbfgs_py
ret = lbfgs_py(Xinit, pot.getEnergyGradient, tol=tol)
print ret[1], ret[2], ret[3]
if False:
import pygmin.utils.pymolwrapper as pym
pym.start()
for n, coords in enumerate(printevent.coordslist):
coords = coords.reshape(natoms, 3)
pym.draw_spheres(coords, "A", n)
def test(natoms = 40, boxl=None):
import pygmin.potentials.ljpshiftfast as ljpshift
from pygmin.optimize import mylbfgs
ntypeA = int(natoms*0.8)
rcut = 2.5
coords = np.random.uniform(-1,1,natoms*3)*(natoms)**(1./3)/2
blj = ljpshift.LJpshift(natoms, ntypeA, rcut=rcut, boxl=boxl)
pot = makeBLJNeighborListPot(natoms, ntypeA=ntypeA, rcut=rcut, boxl=boxl)
eblj = blj.getEnergy(coords)
print "blj energy", eblj
epot = pot.getEnergy(coords)
print "mcpot energy", epot
print "difference", (epot - eblj)/eblj
ret1 = mylbfgs(coords, blj, iprint=-11)
np.savetxt("out.coords", ret1.coords)
print "energy from quench1", ret1.energy
ret2 = mylbfgs(coords, pot, iprint=-1)
print "energy from quench2", ret2.energy
print "ret1 evaluated in both potentials", pot.getEnergy(ret1.coords), blj.getEnergy(ret1.coords)
print "ret2 evaluated in both potentials", pot.getEnergy(ret2.coords), blj.getEnergy(ret2.coords)
coords = ret1.coords
e1, g1 = blj.getEnergyGradient(coords)
e2, g2 = pot.getEnergyGradient(coords)
print "energy difference from getEnergyGradient", (e2 - e1)
print "largest gradient difference", np.max(np.abs(g2-g1))
print "rms gradients", np.linalg.norm(g1)/np.sqrt(len(g1)), np.linalg.norm(g2)/np.sqrt(len(g1))
for subpot in pot.potentials:
nl = subpot.neighborList
print "number of times neighbor list was remade", nl.buildcount, "out of", nl.count
if False:
try:
import pygmin.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(np.reshape(coords,[-1,3]), "A", 1)
pym.draw_spheres(np.reshape(ret1.coords,[-1,3]), "A", 2)
pym.draw_spheres(np.reshape(ret2.coords,[-1,3]), "A", 3)
except ImportError:
print "Could not draw using pymol, skipping this step"
def test(natoms=40, boxl=None):
import pygmin.potentials.ljpshiftfast as ljpshift
from pygmin.optimize import mylbfgs
ntypeA = int(natoms * 0.8)
rcut = 2.5
coords = np.random.uniform(-1, 1, natoms * 3) * (natoms)**(1. / 3) / 2
blj = ljpshift.LJpshift(natoms, ntypeA, rcut=rcut, boxl=boxl)
pot = makeBLJNeighborListPot(natoms, ntypeA=ntypeA, rcut=rcut, boxl=boxl)
eblj = blj.getEnergy(coords)
print "blj energy", eblj
epot = pot.getEnergy(coords)
print "mcpot energy", epot
print "difference", (epot - eblj) / eblj
ret1 = mylbfgs(coords, blj, iprint=-11)
np.savetxt("out.coords", ret1.coords)
print "energy from quench1", ret1.energy
ret2 = mylbfgs(coords, pot, iprint=-1)
print "energy from quench2", ret2.energy
print "ret1 evaluated in both potentials", pot.getEnergy(
ret1.coords), blj.getEnergy(ret1.coords)
print "ret2 evaluated in both potentials", pot.getEnergy(
ret2.coords), blj.getEnergy(ret2.coords)
coords = ret1.coords
e1, g1 = blj.getEnergyGradient(coords)
e2, g2 = pot.getEnergyGradient(coords)
print "energy difference from getEnergyGradient", (e2 - e1)
print "largest gradient difference", np.max(np.abs(g2 - g1))
print "rms gradients", np.linalg.norm(g1) / np.sqrt(
len(g1)), np.linalg.norm(g2) / np.sqrt(len(g1))
for subpot in pot.potentials:
nl = subpot.neighborList
print "number of times neighbor list was remade", nl.buildcount, "out of", nl.count
if False:
try:
import pygmin.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(np.reshape(coords, [-1, 3]), "A", 1)
pym.draw_spheres(np.reshape(ret1.coords, [-1, 3]), "A", 2)
pym.draw_spheres(np.reshape(ret2.coords, [-1, 3]), "A", 3)
except ImportError:
print "Could not draw using pymol, skipping this step"
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()
reseed = TakeStepMonteCarlo(potential, T=100, nsteps=1000)
takestep = displace.RandomDisplacement(stepsize=0.5)
stepGroup = group.Reseeding(takestep, reseed, maxnoimprove=20)
opt = bh.BasinHopping(coords, potential, takeStep=stepGroup)
opt.run(100)
# some visualization
try:
import pygmin.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(opt.coords, "A", 1)
except:
print "Could not draw using pymol, skipping this step"
# -*- coding: iso-8859-1 -*-
############################################################
#Example 1: Simple basin hopping
############################################################
import numpy as np
import pygmin.potentials.lj as lj
import pygmin.basinhopping as bh
from pygmin.takestep import displace
natoms = 12
# random initial coordinates
coords=np.random.random(3*natoms)
potential = lj.LJ()
step = displace.RandomDisplacement(stepsize=0.5)
opt = bh.BasinHopping(coords, potential, takeStep=step)
opt.run(100)
# some visualization
try:
import pygmin.utils.pymolwrapper as pym
pym.start()
pym.draw_spheres(opt.coords, "A", 1)
except:
print "Could not draw using pymol, skipping this step"