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 pele.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 pele.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 pele.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 pele.optimize import lbfgs_py ret = lbfgs_py(Xinit, pot, tol = tol) print ret try: import pele.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"