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[Test] Add more tests of the VCS equilibrium solver

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These tests are based on the 'plasma_equilibrium.py' example, and include
a fairly large number of phases, some of which are only present for certain
temperature ranges.
This commit is contained in:
Ray Speth 2014-05-27 02:54:02 +00:00
parent 40e748a2d1
commit 3e3557e756
3 changed files with 98 additions and 0 deletions
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66
interfaces/cython/cantera/test/test_equilibrium.py
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@ -1,6 +1,8 @@
from __future__ import division
import unittest
import os
import warnings
import numpy as np
@ -88,3 +90,67 @@ class VCS_EquilTest(EquilTestCases, utilities.CanteraTest):
def __init__(self, *args, **kwargs):
EquilTestCases.__init__(self, 'vcs')
unittest.TestCase.__init__(self, *args, **kwargs)
class TestKOH_Equil(utilities.CanteraTest):
"Test roughly based on examples/multiphase/plasma_equilibrium.py"
@classmethod
def setUpClass(cls):
cls.phases = ct.import_phases('KOH.xml',
['K_solid', 'K_liquid', 'KOH_a', 'KOH_b', 'KOH_liquid',
'K2O2_solid', 'K2O_solid', 'KO2_solid', 'ice', 'liquid_water',
'KOH_plasma'])
def setUp(self):
self.mix = ct.Mixture(self.phases)
def compare(self, data, reference_file):
if os.path.exists(reference_file):
# Compare with existing output file
ref = np.genfromtxt(reference_file)
self.assertEqual(data.shape, ref.shape)
for i in range(ref.shape[0]):
self.assertArrayNear(ref[i], data[i])
else:
# Generate the output file for the first time
warnings.warn('Generating test data file:' +
os.path.abspath(reference_file))
np.savetxt(reference_file, data)
def test_equil_TP(self):
temperatures = range(350, 5000, 300)
data = np.zeros((len(temperatures), self.mix.n_species+1))
data[:,0] = temperatures
for i,T in enumerate(temperatures):
self.mix.T = T
self.mix.P = ct.one_atm
self.mix.species_moles = 'K:1.03, H2:2.12, O2:0.9'
self.mix.equilibrate('TP')
data[i,1:] = self.mix.species_moles
self.compare(data, '../data/koh-equil-TP.csv')
def test_equil_HP(self):
temperatures = range(350, 5000, 300)
data = np.zeros((len(temperatures), self.mix.n_species+2))
data[:,0] = temperatures
# The outer iteration for the temperature *should* be able to
# converge from further away, but in practice, it can't. (Of course,
# changing this value requires replacing the reference output)
dT = 1
self.mix.P = ct.one_atm
for i,T in enumerate(temperatures):
self.mix.species_moles = 'K:1.03, H2:2.12, O2:0.9'
self.mix.T = T - dT
self.mix.equilibrate('TP')
self.mix.T = T
self.mix.equilibrate('HP')
data[i,1] = self.mix.T # equilibrated temperature
data[i,2:] = self.mix.species_moles
self.compare(data, '../data/koh-equil-HP.csv')

16
test/data/koh-equil-HP.csv Normal file
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@ -0,0 +1,16 @@
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16
test/data/koh-equil-TP.csv Normal file
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