From 432c36a811668b7515f4a5687d3ef845e4ac941a Mon Sep 17 00:00:00 2001
From: Martin Bauer <martin.bauer@fau.de>
Date: Tue, 4 Sep 2018 16:34:52 +0200
Subject: [PATCH] Bugfixes in lbm phasefield module
---
phasefield/eos.py | 6 +++---
phasefield/phasefieldstep.py | 11 ++++-------
phasefield/scenarios.py | 1 -
3 files changed, 7 insertions(+), 11 deletions(-)
diff --git a/phasefield/eos.py b/phasefield/eos.py
index be600eb1..fcc8a408 100644
--- a/phasefield/eos.py
+++ b/phasefield/eos.py
@@ -50,11 +50,12 @@ def maxwell_construction(eos, tolerance=1e-4):
max_rho, min_rho, _ = critical_points
max_p, min_p = eos.subs(rho, max_rho), eos.subs(rho, min_rho)
shift_max = max_p * 0.999
- shift_min = max_p * 0.0001
-
+ shift_min = max(0, min_p)
+
c = (shift_max + shift_min) / 2
deviation = tolerance * 2
while abs(deviation) > tolerance:
+ print("Deviation", deviation, "Shift", c)
zeros = sp.solve(eos - c)
integral_bounds = (min(zeros), max(zeros))
deviation = get_deviation(float(integral_bounds[0]), float(integral_bounds[1]), float(c))
@@ -87,4 +88,3 @@ def carnahan_starling_eos(density, gas_constant, temperature, a, b):
def carnahan_starling_critical_temperature(a, b, gas_constant):
return 0.3773 * a / b / gas_constant
-
diff --git a/phasefield/phasefieldstep.py b/phasefield/phasefieldstep.py
index 74bafa65..ae4dfed8 100644
--- a/phasefield/phasefieldstep.py
+++ b/phasefield/phasefieldstep.py
@@ -309,13 +309,10 @@ class PhaseFieldStep:
last_index = None
phi = self.phi_slice(slice_obj)
- if self.order_parameters_to_concentrations is None:
- return phi
- else:
- result = self.order_parameters_to_concentrations(phi)
- if last_index is not None:
- result = result[..., last_index]
- return result
+ result = self.order_parameters_to_concentrations(phi) if self.order_parameters_to_concentrations else phi
+ if last_index is not None:
+ result = result[..., last_index]
+ return result
def mu_slice(self, slice_obj=None):
return self._get_slice(self.mu_field_name, slice_obj)
diff --git a/phasefield/scenarios.py b/phasefield/scenarios.py
index 49ce06cb..2e3af679 100644
--- a/phasefield/scenarios.py
+++ b/phasefield/scenarios.py
@@ -36,7 +36,6 @@ def create_three_phase_model(alpha=1, kappa=(0.015, 0.015, 0.015), include_rho=T
return PhaseFieldStep(free_energy, order_parameters, density_order_parameter=None,
transformation_matrix=transformation_matrix,
order_parameters_to_concentrations=order_parameters_to_concentrations,
- cahn_hilliard_gammas=[1, 1, 1 / 3],
**kwargs)
--
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