def eval_at_equil(self, conc):
evaluated = TwoPhaseLandauPolynomialBase.eval_at_equil(self, conc)
# The above function that order parameter changes when it can
# however, it can be that it is still energetically favorable
# to not change. Thus, evaluate when forcing it to stay
# zero
eval_zero = TwoPhaseLandauPolynomialBase.evaluate(self,
conc,
shape=0.0)
if eval_zero < evaluated:
return eval_zero
return evaluated
def eval_at_equil(self, conc):
"""Evaluate the free energy at equillibrium order.
:param float conc: Concentration
"""
return TwoPhaseLandauPolynomialBase.eval_at_equil(self, conc) - \
self.discontinuity_jump*heaviside(conc - self.discontinuity_conc)
def __init__(self,
c1=0.0,
c2=1.0,
num_dir=3,
init_guess=None,
conc_order1=2,
conc_order2=2):
TwoPhaseLandauPolynomialBase.__init__(self,
c1=c1,
c2=c2,
num_dir=num_dir,
init_guess=init_guess,
conc_order1=conc_order1,
conc_order2=conc_order2)
self._kernel = None
self._phase_one_regressor = None
self.discontinuity_conc = 0.0
self.discontinuity_jump = 0.0
def evaluate(self, conc, shape=None):
"""
Evaluate the free energy polynomial
:param float conc: Concentration
:param shape list: List with the shape order parameters.
If None, the shape order parameters are set to their
equillibrium
"""
if shape is None:
return self.eval_at_equil(conc)
return TwoPhaseLandauPolynomialBase.evaluate(self, conc, shape=shape) - \
self.discontinuity_jump*heaviside(conc - self.discontinuity_conc)
def to_dict(self):
data = TwoPhaseLandauPolynomialBase.to_dict(self)
data["discontinuity_jump"] = self.discontinuity_jump
data["discontinuity_conc"] = self.discontinuity_conc
# Store the kernel regressor
try:
data["kernel_regressor"] = self.phase_one_regressor.to_dict()
data["kernel"] = self.kernel.to_dict()
except RuntimeError:
pass
return data
def to_dict(self):
data = TwoPhaseLandauPolynomialBase.to_dict(self)
data["conc_phase1"] = self.coeff_phase1.tolist()
return data
def __init__(self, c1=0.0, c2=1.0, num_dir=3):
TwoPhaseLandauPolynomialBase.__init__(self,
c1=c1,
c2=c2,
num_dir=num_dir)
self.coeff_phase1 = np.zeros(3)