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[Reactor] Make argument to ReactorNet.step optional and deprecated

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The value of this argument has almost no effect on the integrator, and
frequently confuses users since the ReactorNet can end up at a time either
greater or less than the specified time. By removing this argument, the
distinction betwen step() and advance(t) becomes much more clear.
This commit is contained in:
Ray Speth
2015-06-11 14:03:02 -04:00
parent 392b0f5692
commit 8d4e9bff6e
9 changed files with 39 additions and 31 deletions
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7
include/cantera/zeroD/ReactorNet.h
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@@ -107,9 +107,10 @@ public:
*/
void advance(doublereal time);
//! Advance the state of all reactors in time. Take a single timestep
//! toward *time*.
double step(doublereal time);
//! Advance the state of all reactors in time.
//! @deprecated The *time* argument to this function is deprecated and will
//! be removed after Cantera 2.3.
double step(doublereal time=-999);
//@}

4
interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py
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@@ -31,7 +31,7 @@ t = 0.0
# Rmax is the maximum relative reaction rate at any timestep
Rmax = np.zeros(gas.n_reactions)
while t < 0.02:
t = sim.step(1.0)
t = sim.step()
tt.append(1000 * t)
TT.append(r.T)
rnet = abs(gas.net_rates_of_progress)
@@ -73,7 +73,7 @@ for i,N in enumerate([40,50,60,70,80]):
tt = []
TT = []
while t < 0.02:
t = sim.step(1.0)
t = sim.step()
tt.append(1000 * t)
TT.append(r.T)

2
interfaces/cython/cantera/examples/kinetics/reaction_path.py
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@@ -20,7 +20,7 @@ r = ct.IdealGasReactor(gas)
net = ct.ReactorNet([r])
T = r.T
while T < 1900:
net.step(1.0)
net.step()
T = r.T
element = 'N'

2
interfaces/cython/cantera/examples/reactors/combustor.py
View File

@@ -81,7 +81,7 @@ outfile = open('combustor.csv','w')
csvwriter = csv.writer(outfile)
while tnow < tfinal:
tnow = sim.step(tfinal)
tnow = sim.step()
tres = combustor.mass/v.mdot(tnow)
Tnow = combustor.T
if abs(Tnow - Tprev) > 1.0 or tnow-tprev > 2e-2:

10
interfaces/cython/cantera/reactor.pyx
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@@ -764,10 +764,14 @@ cdef class ReactorNet:
"""
self.net.advance(t)
def step(self, double t):
def step(self, double t=-999):
"""
Take a single internal time step toward time *t* [s]. The time after
taking the step is returned.
Take a single internal time step. The time after taking the step is
returned.
.. deprecated:: 2.2
The argument *t* is deprecated and will be removed after
Cantera 2.3.
"""
return self.net.step(t)

2
interfaces/cython/cantera/test/test_kinetics.py
View File

@@ -363,7 +363,7 @@ class TestReactionPath(utilities.CanteraTest):
net = ct.ReactorNet([r])
T = r.T
while T < 1900:
net.step(1.0)
net.step()
T = r.T
for element in ['N','C','H','O']:

26
interfaces/cython/cantera/test/test_reactor.py
View File

@@ -77,7 +77,7 @@ class TestReactor(utilities.CanteraTest):
def test_component_index(self):
self.make_reactors(n_reactors=1)
self.net.step(1.0)
self.net.step()
N0 = self.net.n_vars - self.gas1.n_species
for i, name in enumerate(self.gas1.species_names):
@@ -122,7 +122,7 @@ class TestReactor(utilities.CanteraTest):
while t < tEnd:
tPrev = t
t = self.net.step(tEnd)
t = self.net.step()
self.assertTrue(t - tPrev <= 1.0001 * dt_max)
self.assertNear(t, self.net.time)
@@ -160,7 +160,7 @@ class TestReactor(utilities.CanteraTest):
t = 0
while t < tEnd:
t = self.net.step(tEnd)
t = self.net.step()
nSteps += 1
return nSteps
@@ -426,7 +426,7 @@ class TestReactor(utilities.CanteraTest):
t = 0
while t < 1.0:
t = self.net.step(1.0)
t = self.net.step()
p1 = self.r1.thermo.P
p2 = self.r2.thermo.P
self.assertNear(mdot(p1-p2), valve.mdot(t))
@@ -452,7 +452,7 @@ class TestReactor(utilities.CanteraTest):
t = 0
while t < 1.0:
t = self.net.step(1.0)
t = self.net.step()
self.assertNear(mdot(t), mfc.mdot(t))
dP = self.r1.thermo.P - outlet_reservoir.thermo.P
self.assertNear(mdot(t) + 1e-5 * dP, pc.mdot(t))
@@ -585,7 +585,7 @@ class TestWellStirredReactorIgnition(utilities.CanteraTest):
i = 0
while t < tf:
i += 1
t = self.net.step(tf)
t = self.net.step()
times.append(t)
T.append(self.combustor.T)
return times, T
@@ -706,7 +706,7 @@ class TestConstPressureReactor(utilities.CanteraTest):
self.create_reactors(add_surf=True)
for (gas,net,iface,r) in ((self.gas1, self.net1, self.interface1, self.r1),
(self.gas2, self.net2, self.interface2, self.r2)):
net.step(1.0)
net.step()
N0 = net.n_vars - gas.n_species - iface.n_species
N1 = net.n_vars - iface.n_species
@@ -765,7 +765,7 @@ class TestFlowReactor(utilities.CanteraTest):
v0 = r.speed
self.assertNear(v0, 10 / r.density)
while t < 10.0:
t = net.step(10.0)
t = net.step()
self.assertNear(v0, r.speed)
self.assertNear(r.distance, v0 * t)
@@ -792,7 +792,7 @@ class TestFlowReactor(utilities.CanteraTest):
t1 = net.time
x1 = r.distance
t = net.step(1.0)
t = net.step()
v = (r.distance - x1) / (net.time - t1)
self.assertNear(r.speed, v, 1e-3)
@@ -952,7 +952,7 @@ class TestReactorSensitivities(utilities.CanteraTest):
for T in (901, 905, 910, 950, 1500):
while r2.T < T:
net.step(1.0)
net.step()
S = net.sensitivities()
@@ -984,7 +984,7 @@ class TestReactorSensitivities(utilities.CanteraTest):
def integrate(r, net):
while r.T < 910:
net.step(1.0)
net.step()
return net.sensitivities()
r1,net1 = setup()
@@ -1215,7 +1215,7 @@ class CombustorTestImplementation(object):
tfinal = 0.25
self.data = []
while tnow < tfinal:
tnow = self.sim.step(tfinal)
tnow = self.sim.step()
self.data.append([tnow, self.combustor.T] +
list(self.combustor.thermo.X))
@@ -1280,7 +1280,7 @@ class WallTestImplementation(object):
tfinal = 0.01
self.data = []
while tnow < tfinal:
tnow = self.sim.step(tfinal)
tnow = self.sim.step()
self.data.append([tnow,
self.r1.T, self.r2.T,
self.r1.thermo.P, self.r2.thermo.P,

11
interfaces/matlab/toolbox/@ReactorNet/step.m
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@@ -1,6 +1,6 @@
function t = step(r, tout)
% STEP Take one internal time step.
% t = step(r, tout)
% t = step(r)
% The integrator used to integrate the ODEs (CVODE) takes
% variable-size steps, chosen so that a specified error
% tolerance is maintained. At times when the solution is rapidly
@@ -19,7 +19,7 @@ function t = step(r, tout)
% t = 0.0
% tout = 0.1
% while t < tout
% t = step(r, tout)
% t = step(r)
% ,,,
% <commands to save desired variables>
% ...
@@ -29,12 +29,11 @@ function t = step(r, tout)
%
% :param r:
% Instance of class :mat:func:`ReactorNet`
% :param tout:
% End time that the integrator should take one internal time
% step towards. This end time may not be reached, or may be
% exceeded by the internal time step.
% :return:
% Network time after the internal time step. Units: s
%
if nargin == 1
tout = -999;
end
t = reactornetmethods(21, reactornet_hndl(r), tout);

6
src/zeroD/ReactorNet.cpp
View File

@@ -124,12 +124,16 @@ void ReactorNet::advance(doublereal time)
double ReactorNet::step(doublereal time)
{
if (time != -999) {
warn_deprecated("ReactorNet::step(t)", "The argument to this function"
" is deprecated and will be removed after Cantera 2.3.");
}
if (!m_init) {
initialize();
} else if (!m_integrator_init) {
reinitialize();
}
m_time = m_integ->step(time);
m_time = m_integ->step(m_time + 1.0);
updateState(m_integ->solution());
return m_time;
}