def fire(coords, pot, tol=1e-3, nsteps=100000, **kwargs):
"""
A wrapper function for the pele FIRE implementation
"""
opt = Fire(coords, pot, **kwargs)
res = opt.run(fmax=tol, steps=nsteps)
return res
def fire(coords, pot, tol=1e-3, nsteps=100000, **kwargs):
"""
A wrapper function for the pele FIRE implementation
"""
opt = Fire(coords, pot, **kwargs)
res = opt.run(fmax=tol, steps=nsteps)
return res
def fire(coords, pot, tol=1e-3, nsteps=100000, **kwargs):
"""
A wrapper function for the pele FIRE implementation
"""
if not hasattr(pot, "getEnergyGradient"):
# for compatibility with old quenchers.
# assume pot is a getEnergyGradient function
pot = _getEnergyGradientWrapper(pot)
opt = Fire(coords, pot, **kwargs)
res = opt.run(fmax=tol, steps=nsteps)
return res
def fire(coords, getEnergyGradient, tol=1e-3, nsteps=100000, **kwargs):
"""
A wrapper function for the pele FIRE implementation
"""
if hasattr(getEnergyGradient, "getEnergyGradient"):
# this is to aid compatibility between old and new quenchers.
# This function will now accept a potential object
getEnergyGradient = getEnergyGradient.getEnergyGradient
pot = getEnergyGradientWrapper(getEnergyGradient)
opt = Fire(coords, pot, **kwargs)
opt.run(fmax=tol, steps=nsteps)
e,g = getEnergyGradient(opt.coords)
rms = np.linalg.norm(g)/np.sqrt(len(g))
return opt.coords, e, rms, opt.nsteps
