def test_compute_conversion(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
self.assertIsNotNone(conv)
def test_compute_conversion(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
self.assertIsNotNone(conv)
def test_reduce_compute(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
orig_conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
tols = [0.7, 1e-3, 1e-6]
for tol in tols:
conv = reduce_compute(tol, target_label, reactionModel, rmg, index)
self.assertIsNotNone(conv)
def test_reduce_compute(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
orig_conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
tols = [0.7, 1e-3, 1e-6]
for tol in tols:
conv = reduce_compute(tol, target_label, reactionModel, rmg, index)
self.assertIsNotNone(conv)
def test_optimize(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
error = OptimizeTest.error
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
#compute original target conversion
Xorig = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
# optimize reduction tolerance
tol = optimize_tolerance(target_label, reactionModel, rmg, index,
error, Xorig)
self.assertAlmostEqual(1e-04, tol)
def test_optimize(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
error = OptimizeTest.error
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
#compute original target conversion
Xorig = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
# optimize reduction tolerance
tol = optimize_tolerance(target_label, reactionModel, rmg, index, error, Xorig)
self.assertAlmostEqual(1e-04, tol)
