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This commit is contained in:
Dave Goodwin 2003-08-28 14:22:15 +00:00
parent cc30cac07f
commit 4cdb8aa015
14 changed files with 79 additions and 60 deletions
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14
Cantera/python/Cantera/gases.py
View file

@ -35,18 +35,24 @@ def IdealGasMix(src="", id = ""):
## ext = ''
return Solution(src=src,id=id)
def GRI30():
def GRI30(transport = ""):
"""Return a Solution instance implementing reaction mechanism
GRI-Mech 3.0."""
return Solution(src="gri30.xml", id="gri30_hw")
if transport == "":
return Solution(src="gri30.cti", id="gri30")
elif transport == "Mix":
return Solution(src="gri30.cti", id="gri30_mix")
elif transport == "Multi":
return Solution(src="gri30.cti", id="gri30_multi")
def Air():
"""Return a Solution instance implementing the O/N/Ar portion of
reaction mechanism GRI-Mech 3.0. The initial composition is set to
that of air"""
return Solution(src="air.xml", id="air")
return Solution(src="air.cti", id="air")
def Argon():
"""Return a Solution instance representing pure argon."""
return Solution(src="argon.xml#argon")
return Solution(src="argon.cti", id="argon")

2
Cantera/python/examples/flame1.py
View file

@ -9,7 +9,7 @@ import os
from Cantera import units
from Cantera.flame import *
gas = IdealGasMix(src = 'h2o2.xml', transport='Mix')
gas = IdealGasMix(src = 'h2o2.cti')
# create a burner-stabilized flame in the domain z = 0 to z = 20 cm,
# define the fuel to be pure hydrogen, and the oxidizer to be

2
Cantera/python/examples/flame2.py
View file

@ -7,7 +7,7 @@ from Cantera import units
#from Cantera.gases import H_O_AR
gas = GRI30(transport = 'Mix')
gas = GRI30(transport='Mix')
flame = BurnerFlame(
domain = (0, 0.01),

2
Cantera/python/examples/reactor1.py
View file

@ -29,6 +29,6 @@ for n in range(100):
env.advance(time)
print '%10.3e %10.3f %10.3f %14.6e' % (r.time(), r.temperature(),
r.pressure(), r.intEnergy_mass())
print env.pressure()
#print gri3

2
Cantera/python/examples/stflame1.py
View file

@ -11,7 +11,7 @@ from Cantera.flame import *
# Import the hydrogen/oxygen reaction mechanism
# The input file is in directory 'data/inputs'.
gas = IdealGasMix(src = 'h2o2.xml', transport='Mix')
gas = IdealGasMix('h2o2.cti')
# Create a stagnation-point flame in the domain z = 0 (the inlet) to z

2
Cantera/python/examples/stflame2.py
View file

@ -11,7 +11,7 @@ from Cantera.flame import *
from Cantera import units
# start with only a hydrogen/oxygen mechanism
gas = IdealGasMix('h2o2.xml', transport='Mix')
gas = IdealGasMix('h2o2.cti')
flame = StagnationFlame(
domain = (0, 0.02),

3
Cantera/src/oneD/MultiJac.cpp
View file

@ -43,6 +43,7 @@ namespace Cantera {
ff *= 0.5;
}
m_atol = sqrt(ff);
m_rtol = 1.0e-5;
}
void MultiJac::updateTransient(doublereal rdt, integer* mask) {
@ -76,7 +77,7 @@ namespace Cantera {
// perturb x(n)
xsave = x0[ipt];
dx = m_atol;
dx = m_atol + fabs(xsave)*m_rtol;
x0[ipt] = xsave + dx;
dx = x0[ipt] - xsave;
rdx = 1.0/dx;

2
Cantera/src/oneD/MultiJac.h
View file

@ -81,7 +81,7 @@ namespace Cantera {
OneDim* m_resid;
vector_fp m_r1;
doublereal m_atol;
doublereal m_rtol, m_atol;
doublereal m_elapsed;
vector_fp m_ssdiag;
vector_int m_mask;

2
Cantera/src/oneD/StFlow.cpp
View file

@ -1047,7 +1047,7 @@ namespace Cantera {
throw CanteraError("StFlow::restore","No solution with id = "+id);
}
const XML_Node& flow = f->child("flowfield");
const XML_Node& flow = f->child("domain");
f = &flow;
//if (f->name() != "flowfield") {

6
Cantera/src/zeroD/Reactor.cpp
View file

@ -277,7 +277,8 @@ namespace Cantera {
for (n = 0; n < m_nsp; n++) {
ydot[2+n] -= mdot_out * mf[n];
}
ydot[0] -= mdot_out * enthalpy;
if (m_energy)
ydot[0] -= mdot_out * enthalpy;
}
@ -289,7 +290,8 @@ namespace Cantera {
for (n = 0; n < m_nsp; n++) {
ydot[2+n] += m_inlet[i]->massFlowRate(n);
}
ydot[0] += mdot_in * m_inlet[i]->enthalpy_mass();
if (m_energy)
ydot[0] += mdot_in * m_inlet[i]->enthalpy_mass();
}
}
}

12
Cantera/src/zeroD/ReactorBase.cpp
View file

@ -35,20 +35,12 @@ namespace Cantera {
m_nwalls(0)
{}
// void ReactorBase::setMixture(phase_t& mix, thermo_t& thermo){
// m_mix = &mix;
// m_thermo = &thermo;
// m_nsp = m_mix->nSpecies();
// void ReactorBase::resetState() {
// m_mix->saveState(m_state);
// m_enthalpy = m_thermo->enthalpy_mass();
// m_intEnergy = m_thermo->intEnergy_mass();
// m_pressure = m_thermo->pressure();
// }
// void ReactorBase::setPhase(phase_t& ph){
// m_mix = &ph;
// m_nsp = m_mix->nSpecies();
// m_mix->saveState(m_state);
// m_init = false;
// }
void ReactorBase::setThermoMgr(thermo_t& thermo){

38
Cantera/src/zeroD/ReactorBase.h
View file

@ -75,8 +75,6 @@ namespace Cantera {
* a pointer to this substance is stored, and as the integration
* proceeds, the state of the substance is modified.
*/
//void setMixture(phase_t& mix, thermo_t& thermo);
//void setPhase(phase_t& phase);
void setThermoMgr(thermo_t& thermo);
void addInlet(FlowDevice& inlet);
@ -106,28 +104,26 @@ namespace Cantera {
//@}
/// return a reference to the mixture.
thermo_t& contents() {
return *m_mix;
}
void resetState();
const thermo_t& contents() const {
return *m_mix;
}
/// return a reference to the contents.
thermo_t& contents() { return *m_mix; }
const thermo_t& contents() const { return *m_mix; }
doublereal residenceTime();
//------------------------------------------------------
/** @name Solution components. */
/**
* @name Solution components.
* The values returned are those after the last call to advance
* or step.
*/
//@{
/// the current time (s).
doublereal time() const { return m_time; }
// property values after the last call to advance.
doublereal volume() const { return m_vol; }
doublereal density() const { return m_state[1]; }
doublereal temperature() const { return m_state[0]; }
@ -139,23 +135,16 @@ namespace Cantera {
doublereal massFraction(int k) const { return m_state[k+2]; }
//@}
//-----------------------------------------------------
int error(string msg) const {
cout << "Error: " << msg << endl;
writelog("Error: "+msg);
return 1;
}
//-----------------------------------------------------
protected:
int m_nsp;
thermo_t* m_mix;
thermo_t* m_thermo;
// kinetics_t* m_kin;
doublereal m_time;
doublereal m_vol, m_vol0;
bool m_init;
@ -173,8 +162,9 @@ namespace Cantera {
private:
void tilt() const { throw error("ReactorBase method called!"); }
void tilt(string method="") const {
throw CanteraError("ReactorBase::"+method,
"ReactorBase method called!"); }
};
}

44
Cantera/src/zeroD/Wall.cpp
View file

@ -28,22 +28,40 @@ namespace Cantera {
return true;
}
void Wall::setKinetics(Kinetics* left,
Kinetics* right) {
m_chem[0] = left;
m_chem[1] = right;
if (left) {
m_surf[0] = (SurfPhase*)&left->thermo(left->surfacePhaseIndex());
/** Specify the kinetics managers for the surface mechanisms on
* the left side and right side of the wall. Enter 0 if there is
* no reaction mechanism.
*/
void Wall::setKinetics(Kinetics* left, Kinetics* right) {
m_chem[0] = left;
m_chem[1] = right;
int ileft = 0, iright = 0;
if (left) {
ileft = left->surfacePhaseIndex();
if (ileft >= 0) {
m_surf[0] = (SurfPhase*)&left->thermo(ileft);
m_nsp[0] = m_surf[0]->nSpecies();
}
if (right) {
m_surf[1] = (SurfPhase*)&right->thermo(right->surfacePhaseIndex());
}
if (right) {
iright = right->surfacePhaseIndex();
if (iright >= 0) {
m_surf[1] = (SurfPhase*)&right->thermo(iright);
m_nsp[1] = m_surf[1]->nSpecies();
}
}
if (ileft < 0 || iright < 0) {
throw CanteraError("Wall::setKinetics",
"specified surface kinetics manager does not "
"represent a surface reaction mechanism.");
}
}
/**
* The volume rate of change is given by
* \f[ \dot V = K A (P_{left} - P_{right}) + F(t) \f]
* where \f$ F(t) \f$ is a specified function of time.
*/
doublereal Wall::vdot(doublereal t) {
double rate1 = m_k * m_area *
(m_left->pressure() - m_right->pressure());
@ -51,6 +69,12 @@ namespace Cantera {
return rate1;
}
/**
* The heat flux is given by
* \f[ Q = h A (T_{left} - T_{right}) + G(t) \f]
* where h is the heat transfer coefficient, and
* \f$ G(t) \f$ is a specified function of time.
*/
doublereal Wall::Q(doublereal t) {
double q1 = (m_area * m_rrth) *
(m_left->temperature() - m_right->temperature());

8
Cantera/src/zeroD/Wall.h
View file

@ -40,8 +40,8 @@ namespace Cantera {
virtual ~Wall() {}
/**
* Rate of volume change (kg/s). Positive value increases volume
* Of reactor on left, and decreases volume on right.
* Rate of volume change (kg/s). Positive value increases
* volume of reactor on left, and decreases volume on right.
*/
virtual doublereal vdot(doublereal t);
virtual doublereal Q(doublereal t);
@ -57,8 +57,12 @@ namespace Cantera {
/// Set the overall heat transfer coefficient [W/m^2/K].
void setHeatTransferCoeff(doublereal U) { m_rrth = U; }
/** Set the rate of volume change to a specified function.*/
void setExpansionRate(Func1* f=0) {if (f) m_vf = f;}
/**
* Set the expansion rate coefficient.
*/
void setExpansionRateCoeff(doublereal k) {m_k = k;}
/**