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added spectroscopy support

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This commit is contained in:
Dave Goodwin 2007-12-15 17:15:46 +00:00
parent f1b29f5f06
commit c438d5846f
30 changed files with 543 additions and 237 deletions
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7
Cantera/cxx/Makefile.in
View file

@ -19,7 +19,8 @@ CXX_H = Cantera.h equilibrium.h IncompressibleSolid.h \
kinetics.h onedim.h surface.h GRI30.h integrators.h \
Metal.h PureFluid.h transport.h Edge.h \
IdealGasMix.h Interface.h numerics.h \
reactionpaths.h zerodim.h importPhase.h thermo.h
reactionpaths.h zerodim.h importPhase.h thermo.h \
radiation.h spectra.h
all:
@(cd include ; \
@ -48,5 +49,9 @@ install:
cd src; @MAKE@ install
cd demos; @MAKE@ install
demos:
cd demos; @MAKE@
# end of file

2
Cantera/fortran/src/Makefile.in
View file

@ -20,7 +20,7 @@ CXX_OBJS = fct.o fctxml.o
INTERFACE_MODULE_OBJS = fct_interface.o fctxml_interface.o
USER_MODULE_OBJS = cantera_xml.o cantera_thermo.o cantera_kinetics.o \
cantera_transport.o cantera_funcs.o cantera.o
cantera_transport.o cantera_iface.o cantera_funcs.o cantera.o
MODULES = $(INTERFACE_MODULE_OBJS:_interface.o=.mod) $(USER_MODULE_OBJS)
OBJS = $(CXX_OBJS) $(USER_MODULE_OBJS)

13
Cantera/fortran/src/cantera.f90
View file

@ -11,6 +11,7 @@ MODULE CANTERA
USE cantera_transport
USE cantera_xml
USE cantera_funcs
USE cantera_iface
INTERFACE addAttrib
MODULE PROCEDURE ctxml_addAttrib
@ -204,6 +205,10 @@ MODULE CANTERA
MODULE PROCEDURE ctfunc_importPhase
END INTERFACE importPhase
INTERFACE importInterface
MODULE PROCEDURE ctfunc_importInterface
END INTERFACE importInterface
INTERFACE intEnergy_mass
MODULE PROCEDURE ctthermo_intEnergy_mass
END INTERFACE intEnergy_mass
@ -280,6 +285,14 @@ MODULE CANTERA
MODULE PROCEDURE ctkin_nTotalSpecies
END INTERFACE nTotalSpecies
INTERFACE nPhases
MODULE PROCEDURE ctkin_nPhases
END INTERFACE nPhases
INTERFACE phaseIndex
MODULE PROCEDURE ctkin_phaseIndex
END INTERFACE phaseIndex
INTERFACE phase_report
MODULE PROCEDURE ctfunc_phase_report
END INTERFACE phase_report

33
Cantera/fortran/src/cantera_funcs.f90
View file

@ -4,6 +4,7 @@ module cantera_funcs
use cantera_thermo
use cantera_kinetics
use cantera_transport
use cantera_iface
contains
@ -39,6 +40,35 @@ module cantera_funcs
return
end function ctfunc_importphase
type(interface_t) function ctfunc_importInterface(src, id, gas, bulk, loglevel)
implicit none
character*(*), intent(in) :: src
character*(*), intent(in), optional :: id
type(phase_t) gas, bulk, surf
integer, intent(in), optional :: loglevel
character(20) :: model
type(XML_Node) root, s, str
type(interface_t) self
root = new_XML_Node(src = src)
if (present(id)) then
s = ctxml_child(root, id = id)
else
s = ctxml_child(root, 'phase')
end if
surf = newThermoPhase(s)
!write(*,*) 'from importInterface: nSpecies = ',ctthermo_nSpecies(surf)
self = newInterface(s,surf,gas,bulk)
! call newKinetics(s, self)
ctfunc_importInterface = self
return
end function ctfunc_importInterface
subroutine ctfunc_phase_report(self, buf, show_thermo)
implicit none
type(phase_t), intent(inout) :: self
@ -66,3 +96,6 @@ module cantera_funcs
end subroutine ctfunc_addCanteraDirectory
end module cantera_funcs

13
Cantera/fortran/src/cantera_kinetics.f90
View file

@ -78,6 +78,19 @@ module cantera_kinetics
ctkin_nreactions = kin_nreactions(self%kin_id)
end function ctkin_nreactions
integer function ctkin_nPhases(self)
implicit none
type(phase_t), intent(inout) :: self
ctkin_nphases = kin_nphases(self%kin_id)
end function ctkin_nphases
integer function ctkin_phaseIndex(self, name)
implicit none
type(phase_t), intent(inout) :: self
character*(*), intent(in) :: name
ctkin_phaseindex = kin_phaseindex(self%kin_id, name)
end function ctkin_phaseindex
double precision function ctkin_reactantStoichCoeff(self, k, i)
implicit none
type(phase_t), intent(in) :: self

9
Cantera/fortran/src/cantera_thermo.f90
View file

@ -46,12 +46,21 @@ contains
self%nsp = phase_nspecies(self%thermo_id)
self%nrxn = 0
self%err = 0
self%kin_id = -1
self%tran_id = -1
else
call cantera_error('newThermoPhase','xml_phase or id must be specified.')
end if
newThermoPhase = self
end function newThermoPhase
subroutine ctthermo_getName(self, name)
implicit none
type(phase_t), intent(inout) :: self
character*(*), intent(out) :: name
call phase_getname(self%thermo_id, name)
end subroutine ctthermo_getName
integer function ctthermo_nElements(self)
implicit none
type(phase_t), intent(inout) :: self

56
Cantera/fortran/src/fct.cpp
View file

@ -43,8 +43,17 @@ inline ThermoPhase* _fph(const integer* n) {
return th(*n);
}
inline Kinetics* _fkin(const integer* n) {
return kin(*n);
//inline Kinetics* _fkin(const integer* n) {
// return kin(*n);
//}
static Kinetics* _fkin(const integer* n) {
if (*n >= 0)
return kin(*n);
else {
error("_fkin: negative kinetics index");
return kin(0);
}
}
inline ThermoPhase* _fth(const integer* n) {
@ -88,6 +97,18 @@ extern "C" {
//--------------- Phase ---------------------//
status_t DLL_EXPORT phase_getname_(const integer* n, char* nm,
ftnlen lennm) {
try {
string pnm = _fph(n)->name();
int lout = min(lennm,pnm.size());
copy(pnm.c_str(), pnm.c_str() + lout, nm);
for (int nn = lout; nn < lennm; nn++) nm[nn] = ' ';
return 0;
}
catch (CanteraError) { handleError(); return -1; }
}
integer DLL_EXPORT phase_nelements_(const integer* n) {
return _fph(n)->nElements();
}
@ -417,7 +438,7 @@ extern "C" {
//-------------- Kinetics ------------------//
status_t DLL_EXPORT newkineticsfromxml_(integer* mxml, integer* iphase,
integer DLL_EXPORT newkineticsfromxml_(integer* mxml, integer* iphase,
const integer* neighbor1, const integer* neighbor2, const integer* neighbor3,
const integer* neighbor4) {
try {
@ -438,13 +459,14 @@ extern "C" {
}
Kinetics* kin = newKineticsMgr(*x, phases);
if (kin) {
return Storage::storage()->addKinetics(kin);
int k = Storage::storage()->addKinetics(kin);
return k; //Storage::storage()->addKinetics(kin);
}
else {
return 0;
}
}
catch (CanteraError) { handleError(); return -1; }
catch (CanteraError) { handleError(); return 999; }
}
// status_t DLL_EXPORT installRxnArrays_(integer* pxml, integer* ikin,
@ -483,6 +505,15 @@ extern "C" {
return _fkin(n)->nReactions();
}
integer DLL_EXPORT kin_nphases_(const integer* n) {
return _fkin(n)->nPhases();
}
integer DLL_EXPORT kin_phaseindex_(const integer* n, const char* ph,
ftnlen lenph) {
return _fkin(n)->phaseIndex(f2string(ph, lenph));
}
doublereal DLL_EXPORT kin_reactantstoichcoeff_(const integer* n, integer* k, integer* i) {
return _fkin(n)->reactantStoichCoeff(*k-1,*i-1);
}
@ -714,21 +745,6 @@ extern "C" {
return 0;
}
// status_t DLL_EXPORT readlog_(const integer* n, char* buf) {
// string s;
// writelog("function readlog is deprecated!");
// //getlog(s);
// int nlog = s.size();
// if (n < 0) return nlog;
// int nn = min(n-1, nlog);
// copy(s.begin(), s.begin() + nn,
// buf);
// buf[min(nlog, n-1)] = '\0';
// //clearlog();
// return 0;
// }
status_t DLL_EXPORT ctbuildsolutionfromxml(char* src, integer* ixml, char* id,
integer* ith, integer* ikin, ftnlen lensrc, ftnlen lenid) {

9
Cantera/fortran/src/fct_interface.f90
View file

@ -281,6 +281,15 @@ interface
integer, intent(in) :: n
end function kin_nreactions
integer function kin_nphases(n)
integer, intent(in) :: n
end function kin_nphases
integer function kin_phaseIndex(n, phase)
integer, intent(in) :: n
character*(*), intent(in) :: phase
end function kin_phaseindex
double precision function kin_reactantstoichcoeff(n, k, i)
integer, intent(in) :: n
integer, intent(in) :: k

2
Cantera/python/Cantera/constants.py
View file

@ -21,7 +21,7 @@ Boltzmann = GasConstant / Avogadro
StefanBoltz = 5.67e-8
# The charge on an electron
ElectronCharge = 1.602e-19
ElectronCharge = 1.602176487e-19
Pi = 3.1415926

7
Cantera/python/Cantera/liquidvapor.py
View file

@ -23,13 +23,6 @@ class PureFluid(ThermoPhase):
mixture of gases, a liquid solution, or a solid solution, for
example.
Class PureFluid derives from classes ThermoPhase, Kinetics, and
Transport. It defines very few methods of its own, and is
provided largely for convenience, so that a single object can be
used to compute thermodynamic, kinetic, and transport properties
of a solution. Functions like IdealGasMix and others defined in
module gases return objects of class PureFluid.
"""
def __init__(self, src="", id=""):

80
Cantera/python/ctml_writer.py
View file

@ -678,6 +678,41 @@ class Shomate(thermo):
u = n.addChild("floatArray", str)
u["size"] = "7"
u["name"] = "coeffs"
class Adsorbate(thermo):
"""Adsorbed species characterized by a binding energy and a set of
vibrational frequencies."""
def __init__(self, range = (0.0, 0.0),
binding_energy = 0.0,
frequencies = [], p0 = -1.0):
self._t = range
self._pref = p0
self._freqs = frequencies
self._be = binding_energy
def build(self, t):
n = t.addChild("adsorbate")
n['Tmin'] = `self._t[0]`
n['Tmax'] = `self._t[1]`
if self._pref <= 0.0:
n['P0'] = `_pref`
else:
n['P0'] = `self._pref`
energy_units = _uenergy+'/'+_umol
addFloat(n,'binding_energy',self._be, defunits = energy_units)
str = ""
nfreq = len(self._freqs)
for i in range(nfreq):
str += '%17.9E, ' % self._freqs[i]
str += '\n'
u = n.addChild("floatArray", str)
u["size"] = `nfreq`
u["name"] = "freqs"
class const_cp(thermo):
@ -1627,6 +1662,7 @@ class lattice_solid(phase):
k['model'] = 'none'
class liquid_vapor(phase):
"""A fluid with a complete liquid/vapor equation of state.
This entry type selects one of a set of predefined fluids with
@ -1657,7 +1693,49 @@ class liquid_vapor(phase):
e['model'] = 'PureFluid'
e['fluid_type'] = `self._subflag`
k = ph.addChild("kinetics")
k['model'] = 'none'
k['model'] = 'none'
class redlich_kwong(phase):
"""A fluid with a complete liquid/vapor equation of state.
This entry type selects one of a set of predefined fluids with
built-in liquid/vapor equations of state. The substance_flag
parameter selects the fluid. See purefluids.py for the usage
of this entry type."""
def __init__(self,
name = '',
elements = '',
species = '',
substance_flag = 7,
initial_state = None,
Tcrit = 1.0,
Pcrit = 1.0,
options = []):
phase.__init__(self, name, 3, elements, species, 'none',
initial_state, options)
self._subflag = 7
self._pure = 1
self._tc = 1
self._pc = 1
def conc_dim(self):
return (0,0)
def build(self, p):
ph = phase.build(self, p)
e = ph.addChild("thermo")
e['model'] = 'PureFluid'
e['fluid_type'] = `self._subflag`
addFloat(e, 'Tc', self._tc, defunits = "K")
addFloat(e, 'Pc', self._pc, defunits = "Pa")
addFloat(e, 'MolWt', self._mw, defunits = _umass+"/"+_umol)
ph.addChild("kinetics")
k['model'] = 'none'
class ideal_interface(phase):
"""An ideal interface."""

3
Cantera/src/Makefile.in
View file

@ -18,6 +18,7 @@ all:
cd thermo; @MAKE@ all
cd kinetics; @MAKE@ all
cd numerics; @MAKE@ all
cd spectra; @MAKE@ all
clean:
cd base; $(RM) .depends ; @MAKE@ clean
@ -29,6 +30,7 @@ clean:
cd thermo; $(RM) .depends ; @MAKE@ clean
cd kinetics; $(RM) .depends ; @MAKE@ clean
cd numerics; $(RM) .depends ; @MAKE@ clean
cd spectra; $(RM) .depends ; @MAKE@ clean
depends:
cd base; @MAKE@ depends
@ -40,6 +42,7 @@ depends:
cd thermo; @MAKE@ depends
cd kinetics; @MAKE@ depends
cd numerics; @MAKE@ depends
cd spectra; @MAKE@ depends
TAGS:
etags *.h *.cpp

6
Cantera/src/base/ct_defs.h
View file

@ -104,7 +104,7 @@ namespace Cantera {
//@}
/// @name Electron Properties
//@{
const doublereal ElectronCharge = 1.602e-19; // C
const doublereal ElectronCharge = 1.602176487e-19; // C
const doublereal ElectronMass = 9.10938188e-31; // kg
const doublereal Faraday = ElectronCharge * Avogadro;
//@}
@ -119,6 +119,8 @@ namespace Cantera {
/// Permeability of free space \f$ \mu_0 \f$ in N/A^2.
const doublereal permeability_0 = 4.0e-7*Pi; // N/A^2
const doublereal lightSpeed = 1.0/sqrt(epsilon_0 * permeability_0);
//@}
//@}
@ -144,6 +146,8 @@ namespace Cantera {
const doublereal SqrtTen = std::sqrt(10.0);
//! sqrt(8)
const doublereal SqrtEight = std::sqrt(8.0);
const doublereal SqrtTwo = std::sqrt(2.0);
//! smallest number to compare to zero.
const doublereal SmallNumber = 1.e-300;
//! largest number to compare to inf.

3
Cantera/src/base/misc.cpp
View file

@ -1401,7 +1401,8 @@ protected:
doublereal toSI(std::string unit) {
doublereal f = Unit::units()->toSI(unit);
if (f) return f;
else return 1.0;
else throw CanteraError("toSI","unknown unit string: "+unit);
//return 1.0;
}
doublereal actEnergyToSI(std::string unit) {

369
Cantera/src/base/units.h
View file

@ -25,210 +25,219 @@
namespace Cantera {
//! Unit conversion utility
/*!
*
* @ingroup inputfiles
*/
class Unit {
public:
//! Initialize the static Unit class.
static Unit* units() {
#if defined(THREAD_SAFE_CANTERA)
boost::mutex::scoped_lock lock(units_mutex) ;
#endif
if (!s_u) s_u = new Unit;
return s_u;
}
//! Destroy the static Unit class
//! Unit conversion utility
/*!
* Note this can't be done in a destructor.
*/
static void deleteUnit() {
#if defined(THREAD_SAFE_CANTERA)
boost::mutex::scoped_lock lock(units_mutex) ;
#endif
if (s_u) {
delete s_u;
s_u = 0;
}
}
//! Empty Destructor
virtual ~Unit() {}
/**
* Return the multiplier required to convert an activation
* energy to SI units.
* @param units activation energy units
*/
doublereal actEnergyToSI(std::string units) {
if (m_act_u.find(units) != m_act_u.end()) {
return m_act_u[units];
}
else {
return toSI(units);
}
}
/**
* Return the multiplier required to convert a dimensional quantity
* with units specified by string 'units' to SI units.
* The list of recognized units is storred as a stl map
* <string, doublereal>called m_u[] and m_act_u for activity
* coefficients. These maps are initialized with likely values.
*
* @param units String containing the units description
* @ingroup inputfiles
*/
doublereal toSI(std::string units) {
class Unit {
public:
// if dimensionless, return 1.0
if (units == "") return 1.0;
//! Initialize the static Unit class.
static Unit* units() {
#if defined(THREAD_SAFE_CANTERA)
boost::mutex::scoped_lock lock(units_mutex) ;
#endif
if (!s_u) s_u = new Unit;
return s_u;
}
doublereal f = 1.0, fctr;
int tsize;
std::string u = units, tok, tsub;
std::string::size_type k;
char action = '-';
//! Destroy the static Unit class
/*!
* Note this can't be done in a destructor.
*/
static void deleteUnit() {
#if defined(THREAD_SAFE_CANTERA)
boost::mutex::scoped_lock lock(units_mutex) ;
#endif
if (s_u) {
delete s_u;
s_u = 0;
}
}
while (1 > 0) {
//! Empty Destructor
virtual ~Unit() {}
// get token consisting of all characters up to the next
// dash, slash, or the end of the string
k = u.find_first_of("/-");
if (k != std::string::npos)
tok = u.substr(0,k);
else
tok = u;
tsize = static_cast<int>(tok.size());
if (tsize == 0)
fctr = 1.0;
else if (tok[tsize - 1] == '2') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr;
}
else if (tok[tsize - 1] == '3') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr;
}
else if (tok[tsize - 1] == '4') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr*fctr;
}
else if (tok[tsize - 1] == '5') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr*fctr*fctr;
}
else if (tok[tsize - 1] == '6') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr*fctr*fctr*fctr;
}
else {
tsub = tok;
fctr = m_u[tok];
}
/**
* Return the multiplier required to convert an activation
* energy to SI units.
* @param units activation energy units
*/
doublereal actEnergyToSI(std::string units) {
if (m_act_u.find(units) != m_act_u.end()) {
return m_act_u[units];
}
else {
return toSI(units);
}
}
// tok is not one of the entries in map m_u, then
// m_u[tok] returns 0.0. Check for this.
if (fctr == 0)
throw CanteraError("toSI","unknown unit: "+tsub);
if (action == '-') f *= fctr;
else if (action == '/') f /= fctr;
if (k == std::string::npos) break;
action = u[k];
u = u.substr(k+1,u.size());
}
return f;
}
/**
* Return the multiplier required to convert a dimensional quantity
* with units specified by string 'units' to SI units.
* The list of recognized units is storred as a stl map
* <string, doublereal>called m_u[] and m_act_u for activity
* coefficients. These maps are initialized with likely values.
*
* @param units String containing the units description
*/
doublereal toSI(std::string units) {
// if dimensionless, return 1.0
if (units == "") return 1.0;
doublereal f = 1.0, fctr;
int tsize;
std::string u = units, tok, tsub;
std::string::size_type k;
char action = '-';
private:
while (1 > 0) {
/// pointer to the single instance of Unit
static Unit* s_u;
// get token consisting of all characters up to the next
// dash, slash, or the end of the string
k = u.find_first_of("/-");
if (k != std::string::npos)
tok = u.substr(0,k);
else
tok = u;
tsize = static_cast<int>(tok.size());
if (tsize == 0)
fctr = 1.0;
else if (tok[tsize - 1] == '2') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr;
}
else if (tok[tsize - 1] == '3') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr;
}
else if (tok[tsize - 1] == '4') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr*fctr;
}
else if (tok[tsize - 1] == '5') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr*fctr*fctr;
}
else if (tok[tsize - 1] == '6') {
tsub = tok.substr(0,tsize-1);
fctr = m_u[tsub];
fctr *= fctr*fctr*fctr*fctr*fctr;
}
else {
tsub = tok;
fctr = m_u[tok];
}
//! Map between a string and a units double value
/*!
* This map maps the dimension string to the units value adjustment. Example
* - m_u["m"] = 1.0;
* - m_u["cm"] = 0.01;
*/
std::map<std::string, doublereal> m_u;
// tok is not one of the entries in map m_u, then
// m_u[tok] returns 0.0. Check for this.
if (fctr == 0)
throw CanteraError("toSI","unknown unit: "+tsub);
if (action == '-') f *= fctr;
else if (action == '/') f /= fctr;
if (k == std::string::npos) break;
action = u[k];
u = u.substr(k+1,u.size());
}
return f;
}
//! Map between a string and a units double value for activation energy units
/*!
* This map maps the dimension string to the units value adjustment. Example
* - m_act_u["K"] = GasConstant;
*/
std::map<std::string, doublereal> m_act_u;
private:
/// pointer to the single instance of Unit
static Unit* s_u;
//! Map between a string and a units double value
/*!
* This map maps the dimension string to the units value adjustment. Example
* - m_u["m"] = 1.0;
* - m_u["cm"] = 0.01;
*/
std::map<std::string, doublereal> m_u;
//! Map between a string and a units double value for activation energy units
/*!
* This map maps the dimension string to the units value adjustment. Example
* - m_act_u["K"] = GasConstant;
*/
std::map<std::string, doublereal> m_act_u;
#if defined(THREAD_SAFE_CANTERA)
//! Decl for static locker for Units singelton
static boost::mutex units_mutex;
//! Decl for static locker for Units singelton
static boost::mutex units_mutex;
#endif
/*!
* Units class constructor, containing the default mappings between
* strings and units.
*/
Unit(){
/*!
* Units class constructor, containing the default mappings between
* strings and units.
*/
Unit(){
// length
m_u["m"] = 1.0;
m_u["cm"] = 0.01;
m_u["km"] = 1.0e3;
m_u["mm"] = 1.0e-3;
m_u["micron"] = 1.0e-6;
m_u["nm"] = 1.0e-9;
m_u["A"] = 1.0e-10;
m_u["Angstrom"] = 1.0e-10;
m_u["Angstroms"] = 1.0e-10;
// length
m_u["m"] = 1.0;
m_u["cm"] = 0.01;
m_u["km"] = 1.0e3;
m_u["mm"] = 1.0e-3;
m_u["micron"] = 1.0e-6;
m_u["nm"] = 1.0e-9;
m_u["A"] = 1.0e-10;
m_u["Angstrom"] = 1.0e-10;
m_u["Angstroms"] = 1.0e-10;
// energy
m_u["J"] = 1.0;
m_u["kJ"] = 1.0e3;
m_u["cal"] = 4.184;
m_u["kcal"] = 4184.0;
m_u["eV"] = Faraday; //1.60217733e-19;
// energy
m_u["J"] = 1.0;
m_u["kJ"] = 1.0e3;
m_u["cal"] = 4.184;
m_u["kcal"] = 4184.0;
m_u["eV"] = Faraday; //1.60217733e-19;
// quantity
m_u["mol"] = 1.0e-3;
m_u["gmol"] = 1.0e-3;
m_u["mole"] = 1.0e-3;
m_u["kmol"] = 1.0;
m_u["molec"] = 1.0/Avogadro;
// quantity
m_u["mol"] = 1.0e-3;
m_u["gmol"] = 1.0e-3;
m_u["mole"] = 1.0e-3;
m_u["kmol"] = 1.0;
m_u["kgmol"] = 1.0;
m_u["molec"] = 1.0/Avogadro;
// temperature
m_u["K"] = 1.0;
m_u["C"] = 1.0;
// temperature
m_u["K"] = 1.0;
m_u["C"] = 1.0;
// mass
m_u["g"] = 1.0e-3;
m_u["kg"] = 1.0;
// mass
m_u["g"] = 1.0e-3;
m_u["kg"] = 1.0;
// pressure
m_u["atm"] = 1.01325e5;
m_u["bar"] = 1.0e5;
m_u["Pa"] = 1.0;
// pressure
m_u["atm"] = 1.01325e5;
m_u["bar"] = 1.0e5;
m_u["Pa"] = 1.0;
// time
m_u["s"] = 1.0;
m_u["min"] = 60.0;
m_u["hr"] = 3600.0;
m_u["ms"] = 0.001;
// time
m_u["s"] = 1.0;
m_u["min"] = 60.0;
m_u["hr"] = 3600.0;
m_u["ms"] = 0.001;
m_act_u["eV"] = m_u["eV"]; // /m_u["molec"];
m_act_u["K"] = GasConstant;
m_act_u["Kelvin"] = GasConstant;
m_act_u["Dimensionless"] = (GasConstant * 273.15);
}
};
// frequency
m_u["hZ"] = 0.01/(lightSpeed);
m_u["cm^-1"] = 1.0;
m_u["m^-1"] = 0.1;
m_u["cm-1"] = m_u["cm^-1"];
m_u["m-1"] = m_u["m^-1"];
m_u["wavenumbers"] = m_u["cm^-1"];
m_act_u["eV"] = m_u["eV"]; // /m_u["molec"];
m_act_u["K"] = GasConstant;
m_act_u["Kelvin"] = GasConstant;
m_act_u["Dimensionless"] = (GasConstant * 273.15);
}
};
}
#endif

29
Cantera/src/thermo/GeneralSpeciesThermo.cpp
View file

@ -15,8 +15,11 @@
#include "ShomatePoly.h"
#include "ConstCpPoly.h"
#include "Mu0Poly.h"
#include "AdsorbateThermo.h"
#include "SpeciesThermoFactory.h"
#include <iostream>
using namespace std;
namespace Cantera {
@ -116,12 +119,14 @@ namespace Cantera {
m_sp.resize(index+1, 0);
m_kk = index+1;
}
AssertThrow(m_sp[index] == 0,
"Index position isn't null, duplication of assignment: " + int2str(index));
//AssertThrow(m_sp[index] == 0,
// "Index position isn't null, duplication of assignment: " + int2str(index));
int nfreq = 3;
/*
* Create the necessary object
*/
switch (type) {
case NASA1:
m_sp[index] = new NasaPoly1(index, minTemp, maxTemp,
@ -148,12 +153,20 @@ namespace Cantera {
m_sp[index] = new NasaPoly2(index, minTemp, maxTemp,
refPressure, c);
break;
case ADSORBATE:
m_sp[index] = new Adsorbate(index, minTemp, maxTemp,
refPressure, c);
break;
default:
throw UnknownSpeciesThermoModel(
"GeneralSpeciesThermo::install",
"unknown species type", int2str(type));
break;
}
if (!m_sp[index]) {
cout << "Null m_sp... index = " << index << endl;
cout << "type = " << type << endl;
}
m_tlow_max = max(minTemp, m_tlow_max);
m_thigh_min = min(maxTemp, m_thigh_min);
}
@ -211,10 +224,16 @@ namespace Cantera {
vector<SpeciesThermoInterpType *>::const_iterator _begin, _end;
_begin = m_sp.begin();
_end = m_sp.end();
SpeciesThermoInterpType * sp_ptr;
SpeciesThermoInterpType * sp_ptr = 0;
for (; _begin != _end; ++_begin) {
sp_ptr = *(_begin);
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
if (sp_ptr) {
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
}
else {
writelog("General::update: sp_ptr is NULL!");
}
}
}
@ -226,7 +245,7 @@ namespace Cantera {
SpeciesThermoInterpType *sp = m_sp[index];
return sp->reportType();
}
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the

2
Cantera/src/thermo/PureFluidPhase.h
View file

@ -106,7 +106,7 @@ namespace Cantera {
/// Molar Gibbs function. Units: J/kmol.
virtual doublereal gibbs_mole() const;
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual doublereal cp_mole() const;
/// Molar heat capacity at constant volume. Units: J/kmol/K.

2
Cantera/src/thermo/SimpleThermo.h
View file

@ -153,7 +153,7 @@ namespace Cantera {
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
//writelog("installing const_cp for species "+name+"\n");
writelog("installing const_cp for species "+name+"\n");
m_logt0.push_back(log(c[0]));
m_t0.push_back(c[0]);
m_h0_R.push_back(c[1]/GasConstant);

48
Cantera/src/thermo/SpeciesThermoFactory.cpp
View file

@ -26,6 +26,8 @@ using namespace std;
#include "Nasa9PolyMultiTempRegion.h"
#include "Nasa9Poly1.h"
#include "AdsorbateThermo.h"
#include "SpeciesThermoMgr.h"
#include "speciesThermoTypes.h"
@ -48,14 +50,14 @@ namespace Cantera {
* Examine the types of species thermo parameterizations,
* and return a flag indicating the type of parameterization
* needed by the species.
*
*
* @param spData_node Species Data XML node. This node contains a list
* of species XML nodes underneath it.
*
* @todo Make sure that spDadta_node is species Data XML node by checking its name is speciesData
*/
static void getSpeciesThermoTypes(XML_Node* spData_node,
int& has_nasa, int& has_shomate, int& has_simple,
int& has_nasa, int& has_shomate, int& has_simple,
int &has_other) {
const XML_Node& sparray = *spData_node;
std::vector<XML_Node*> sp;
@ -78,6 +80,7 @@ namespace Cantera {
if (th.hasChild("Mu0")) has_other = 1;
if (th.hasChild("NASA9")) has_other = 1;
if (th.hasChild("NASA9MULTITEMP")) has_other = 1;
if (th.hasChild("adsorbate")) has_other = 1;
} else {
throw UnknownSpeciesThermoModel("getSpeciesThermoTypes:",
spNode->attrib("name"), "missing");
@ -485,6 +488,40 @@ namespace Cantera {
}
}
/**
* Install an Adsorbatge thermodynamic property
* parameterization for species k into a SpeciesThermo instance.
* This is called by method installThermoForSpecies if a NASA9
* block is found in the XML input.
*/
static void installAdsorbateThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const XML_Node& f) {
vector_fp freqs;
doublereal tmin, tmax, pref;
int nfreq = 0;
tmin = fpValue(f["Tmin"]);
tmax = fpValue(f["Tmax"]);
pref = fpValue(f["P0"]);
if (tmax == 0.0) tmax = 1.0e30;
if (f.hasChild("floatArray")) {
getFloatArray(f.child("floatArray"), freqs, false);
nfreq = freqs.size();
}
for (int n = 0; n < nfreq; n++) {
freqs[n] *= 3.0e10;
}
vector_fp coeffs(nfreq + 2);
coeffs[0] = nfreq;
coeffs[1] = getFloat(f, "binding_energy", "-");
copy(freqs.begin(), freqs.end(), coeffs.begin() + 2);
//posc = new Adsorbate(k, tmin, tmax, pref,
// DATA_PTR(coeffs));
(&sp)->install(speciesName, k, ADSORBATE, &coeffs[0], tmin, tmax, pref);
}
/**
* Install a species thermodynamic property parameterization
* for one species into a species thermo manager.
@ -506,6 +543,8 @@ namespace Cantera {
const XML_Node& thermo = s.child("thermo");
const std::vector<XML_Node*>& tp = thermo.children();
int nc = static_cast<int>(tp.size());
if (nc == 1) {
const XML_Node* f = tp[0];
if (f->name() == "Shomate") {
@ -522,7 +561,10 @@ namespace Cantera {
}
else if (f->name() == "NASA9") {
installNasa9ThermoFromXML(s["name"], spthermo, k, tp);
}
}
else if (f->name() == "adsorbate") {
installAdsorbateThermoFromXML(s["name"], spthermo, k, *f);
}
else {
throw UnknownSpeciesThermoModel("installThermoForSpecies",
s["name"], f->name());

8
Cantera/src/thermo/SpeciesThermoInterpType.h
View file

@ -76,7 +76,8 @@ namespace Cantera {
//! Returns an integer representing the species index
virtual int speciesIndex() const = 0;
//! Update the properties for this species, given a temperature polynomial
//! Update the properties for this species, given a temperature
//! polynomial
/*!
* This method is called with a pointer to an array containing the functions of
* temperature needed by this parameterization, and three pointers to arrays where the
@ -96,7 +97,10 @@ namespace Cantera {
*/
virtual void updateProperties(const doublereal* tempPoly,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const = 0;
doublereal* s_R) const {
double T = tempPoly[0];
updatePropertiesTemp(T, cp_R, h_RT, s_R);
}
//! Compute the reference-state property of one species
/*!

4
Cantera/src/thermo/ThermoFactory.cpp
View file

@ -37,6 +37,10 @@
#include "MetalPhase.h"
#endif
#ifdef WITH_SEMICONDUCTOR
#include "SemiconductorPhase.h"
#endif
#undef USE_SSTP
#ifdef WITH_STOICH_SUBSTANCE
#ifdef USE_SSTP

1
Cantera/src/thermo/mix_defs.h
View file

@ -14,6 +14,7 @@ namespace Cantera {
const int cNASA = 1;
const int cShomate = 2;
const int cNASA96 = 3;
const int cHarmonicOsc = 4;
/**
* Equation of state types:

2
Cantera/src/thermo/speciesThermoTypes.h
View file

@ -65,6 +65,8 @@
//! This is implemented in the class Nasa9PolyMultiTempRegion in Nasa9Poly1MultiTempRegion
#define NASA9MULTITEMP 513
#define ADSORBATE 1024
#include "ct_defs.h"
#include "stringUtils.h"

5
Cantera/src/transport/Makefile.in
View file

@ -21,10 +21,11 @@ CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT) $(PIC_FLAG)
# Transport Object Files
OBJS = TransportFactory.o MultiTransport.o MixTransport.o MMCollisionInt.o \
SolidTransport.o DustyGasTransport.o
SolidTransport.o DustyGasTransport.o LineBroadener.o
TRAN_H = TransportFactory.h MultiTransport.h MixTransport.h \
MMCollisionInt.h SolidTransport.h DustyGasTransport.h \
TransportBase.h L_matrix.h TransportParams.h
TransportBase.h L_matrix.h TransportParams.h \
AbsorptionLine.h LineBroadener.h
CXX_INCLUDES = -I../base -I../thermo -I../numerics @CXX_INCLUDES@
LIB = @buildlib@/libtransport.a

7
Cantera/src/transport/TransportBase.h
View file

@ -35,6 +35,7 @@ namespace Cantera {
const int cUserTransport = 500;
const int cFtnTransport = 600;
const int cLiquidTransport = 700;
const int cRadiativeTransport = 800;
// forward reference
class XML_Writer;
@ -60,9 +61,9 @@ namespace Cantera {
virtual int model() {return 0;}
/**
* Phase object. Every transport manager is designed to
* compute properties for a specific phase of a mixture, which
* might be a liquid solution, a gas mixture, etc. This method
* Phase object. Every transport manager is designed to compute
* properties for a specific phase of a mixture, which might be a
* liquid solution, a gas mixture, a surface, etc. This method
* returns a reference to the object representing the phase
* itself.
*/

2
Cantera/src/transport/TransportFactory.cpp
View file

@ -254,6 +254,8 @@ namespace Cantera {
m_models["CK_Mix"] = CK_MixtureAveraged;
m_models["User"] = cUserTransport;
m_models["None"] = None;
//m_models["Radiative"] = cRadiative;
}
/**

31
configure vendored
View file

@ -2514,6 +2514,13 @@ _ACEOF
hdrs=$hdrs' SemiconductorPhase.h'
objs=$objs' SemiconductorPhase.o'
fi
if test "$WITH_ADSORBATE" = "y"; then
cat >>confdefs.h <<\_ACEOF
#define WITH_ADSORBATE 1
_ACEOF
hdrs=$hdrs' AdsorbateThermo.h'
fi
if test "$WITH_STOICH_SUBSTANCE" = "y"; then
cat >>confdefs.h <<\_ACEOF
#define WITH_STOICH_SUBSTANCE 1
@ -2663,6 +2670,16 @@ _ACEOF
fi
NEED_SPECTRA=0
if test "$WITH_SPECTRA" = "y"; then
cat >>confdefs.h <<\_ACEOF
#define WITH_SPECTRA 1
_ACEOF
KERNEL=$KERNEL' 'spectra
NEED_SPECTRA=1
fi
@ -2887,6 +2904,10 @@ if test -n "$NEED_TPX"
then LOCAL_LIBS=$LOCAL_LIBS' '-ltpx
fi
if test -n "$NEED_SPECTRA"
then LOCAL_LIBS=$LOCAL_LIBS' '-lctspectra
fi
if test -n "$NEED_F2C"
then LOCAL_LIBS=$LOCAL_LIBS' '-lctf2c
else
@ -8485,7 +8506,7 @@ fi
# Provide some information about the compiler.
echo "$as_me:8488:" \
echo "$as_me:8509:" \
"checking for Fortran 77 compiler version" >&5
ac_compiler=`set X $ac_compile; echo $2`
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version </dev/null >&5\"") >&5
@ -8688,7 +8709,7 @@ _ACEOF
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_verb"
(eval echo $as_me:8691: \"$ac_link\") >&5
(eval echo $as_me:8712: \"$ac_link\") >&5
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS
@ -8766,7 +8787,7 @@ _ACEOF
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
(eval echo $as_me:8769: \"$ac_link\") >&5
(eval echo $as_me:8790: \"$ac_link\") >&5
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS
@ -9257,7 +9278,7 @@ fi
ac_config_files="$ac_config_files Makefile Cantera/Makefile Cantera/src/Makefile Cantera/src/base/Makefile Cantera/src/zeroD/Makefile Cantera/src/oneD/Makefile Cantera/src/converters/Makefile Cantera/src/transport/Makefile Cantera/src/thermo/Makefile Cantera/src/kinetics/Makefile Cantera/src/numerics/Makefile Cantera/src/equil/Makefile Cantera/clib/src/Makefile Cantera/fortran/src/Makefile Cantera/fortran/f77demos/f77demos.mak Cantera/fortran/f77demos/isentropic.dsp Cantera/matlab/Makefile Cantera/matlab/setup_matlab.py Cantera/matlab/setup_winmatlab.py Cantera/python/Makefile Cantera/python/setup.py Cantera/cxx/Makefile Cantera/cxx/src/Makefile Cantera/cxx/demos/Makefile Cantera/user/Makefile Cantera/python/src/Makefile ext/lapack/Makefile ext/blas/Makefile ext/cvode/Makefile ext/math/Makefile ext/recipes/Makefile ext/tpx/Makefile ext/Makefile ext/f2c_libs/Makefile ext/f2c_blas/Makefile ext/f2c_lapack/Makefile ext/f2c_math/Makefile examples/Makefile examples/cxx/Makefile tools/Makefile tools/doc/Cantera.cfg tools/doc/Makefile tools/src/Makefile tools/src/sample.mak tools/src/finish_install.py tools/src/package4mac tools/templates/f77/demo.mak tools/templates/f90/demo.mak tools/templates/cxx/demo.mak tools/testtools/Makefile data/inputs/Makefile data/inputs/mkxml test_problems/Makefile test_problems/cxx_ex/Makefile test_problems/silane_equil/Makefile test_problems/surfkin/Makefile test_problems/surfSolverTest/Makefile test_problems/diamondSurf/Makefile test_problems/diamondSurf_dupl/Makefile test_problems/ChemEquil_gri_matrix/Makefile test_problems/ChemEquil_gri_pairs/Makefile test_problems/ChemEquil_ionizedGas/Makefile test_problems/ChemEquil_red1/Makefile test_problems/CpJump/Makefile test_problems/mixGasTransport/Makefile test_problems/multiGasTransport/Makefile test_problems/fracCoeff/Makefile test_problems/negATest/Makefile test_problems/NASA9poly_test/Makefile test_problems/ck2cti_test/Makefile test_problems/ck2cti_test/runtest test_problems/nasa9_reader/Makefile test_problems/nasa9_reader/runtest test_problems/min_python/Makefile test_problems/min_python/minDiamond/Makefile test_problems/min_python/negATest/Makefile test_problems/pureFluidTest/Makefile test_problems/python/Makefile test_problems/cathermo/Makefile test_problems/cathermo/issp/Makefile test_problems/cathermo/ims/Makefile test_problems/cathermo/stoichSubSSTP/Makefile test_problems/cathermo/testIAPWS/Makefile test_problems/cathermo/testIAPWSPres/Makefile test_problems/cathermo/testIAPWSTripP/Makefile test_problems/cathermo/testWaterPDSS/Makefile test_problems/cathermo/testWaterTP/Makefile test_problems/cathermo/HMW_test_1/Makefile test_problems/cathermo/HMW_test_3/Makefile test_problems/cathermo/HMW_graph_GvT/Makefile test_problems/cathermo/HMW_graph_GvI/Makefile test_problems/cathermo/HMW_graph_HvT/Makefile test_problems/cathermo/HMW_graph_CpvT/Makefile test_problems/cathermo/HMW_graph_VvT/Makefile test_problems/cathermo/DH_graph_1/Makefile test_problems/cathermo/DH_graph_acommon/Makefile test_problems/cathermo/DH_graph_NM/Makefile test_problems/cathermo/DH_graph_Pitzer/Makefile test_problems/cathermo/DH_graph_bdotak/Makefile test_problems/cathermo/HMW_dupl_test/Makefile bin/install_tsc"
ac_config_files="$ac_config_files Makefile Cantera/Makefile Cantera/src/Makefile Cantera/src/base/Makefile Cantera/src/zeroD/Makefile Cantera/src/oneD/Makefile Cantera/src/converters/Makefile Cantera/src/transport/Makefile Cantera/src/thermo/Makefile Cantera/src/kinetics/Makefile Cantera/src/numerics/Makefile Cantera/src/spectra/Makefile Cantera/src/equil/Makefile Cantera/clib/src/Makefile Cantera/fortran/src/Makefile Cantera/fortran/f77demos/f77demos.mak Cantera/fortran/f77demos/isentropic.dsp Cantera/matlab/Makefile Cantera/matlab/setup_matlab.py Cantera/matlab/setup_winmatlab.py Cantera/python/Makefile Cantera/python/setup.py Cantera/cxx/Makefile Cantera/cxx/src/Makefile Cantera/cxx/demos/Makefile Cantera/user/Makefile Cantera/python/src/Makefile ext/lapack/Makefile ext/blas/Makefile ext/cvode/Makefile ext/math/Makefile ext/recipes/Makefile ext/tpx/Makefile ext/Makefile ext/f2c_libs/Makefile ext/f2c_blas/Makefile ext/f2c_lapack/Makefile ext/f2c_math/Makefile examples/Makefile examples/cxx/Makefile tools/Makefile tools/doc/Cantera.cfg tools/doc/Makefile tools/src/Makefile tools/src/sample.mak tools/src/finish_install.py tools/src/package4mac tools/templates/f77/demo.mak tools/templates/f90/demo.mak tools/templates/cxx/demo.mak tools/testtools/Makefile data/inputs/Makefile data/inputs/mkxml test_problems/Makefile test_problems/cxx_ex/Makefile test_problems/silane_equil/Makefile test_problems/surfkin/Makefile test_problems/spectroscopy/Makefile test_problems/surfSolverTest/Makefile test_problems/diamondSurf/Makefile test_problems/diamondSurf_dupl/Makefile test_problems/ChemEquil_gri_matrix/Makefile test_problems/ChemEquil_gri_pairs/Makefile test_problems/ChemEquil_ionizedGas/Makefile test_problems/ChemEquil_red1/Makefile test_problems/CpJump/Makefile test_problems/mixGasTransport/Makefile test_problems/multiGasTransport/Makefile test_problems/fracCoeff/Makefile test_problems/negATest/Makefile test_problems/NASA9poly_test/Makefile test_problems/ck2cti_test/Makefile test_problems/ck2cti_test/runtest test_problems/nasa9_reader/Makefile test_problems/nasa9_reader/runtest test_problems/min_python/Makefile test_problems/min_python/minDiamond/Makefile test_problems/min_python/negATest/Makefile test_problems/pureFluidTest/Makefile test_problems/python/Makefile test_problems/cathermo/Makefile test_problems/cathermo/issp/Makefile test_problems/cathermo/ims/Makefile test_problems/cathermo/stoichSubSSTP/Makefile test_problems/cathermo/testIAPWS/Makefile test_problems/cathermo/testIAPWSPres/Makefile test_problems/cathermo/testIAPWSTripP/Makefile test_problems/cathermo/testWaterPDSS/Makefile test_problems/cathermo/testWaterTP/Makefile test_problems/cathermo/HMW_test_1/Makefile test_problems/cathermo/HMW_test_3/Makefile test_problems/cathermo/HMW_graph_GvT/Makefile test_problems/cathermo/HMW_graph_GvI/Makefile test_problems/cathermo/HMW_graph_HvT/Makefile test_problems/cathermo/HMW_graph_CpvT/Makefile test_problems/cathermo/HMW_graph_VvT/Makefile test_problems/cathermo/DH_graph_1/Makefile test_problems/cathermo/DH_graph_acommon/Makefile test_problems/cathermo/DH_graph_NM/Makefile test_problems/cathermo/DH_graph_Pitzer/Makefile test_problems/cathermo/DH_graph_bdotak/Makefile test_problems/cathermo/HMW_dupl_test/Makefile bin/install_tsc"
test "x$prefix" = xNONE && prefix=$ac_default_prefix
@ -9741,6 +9762,7 @@ do
"Cantera/src/thermo/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/thermo/Makefile" ;;
"Cantera/src/kinetics/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/kinetics/Makefile" ;;
"Cantera/src/numerics/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/numerics/Makefile" ;;
"Cantera/src/spectra/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/spectra/Makefile" ;;
"Cantera/src/equil/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/equil/Makefile" ;;
"Cantera/clib/src/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/clib/src/Makefile" ;;
"Cantera/fortran/src/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/fortran/src/Makefile" ;;
@ -9786,6 +9808,7 @@ do
"test_problems/cxx_ex/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/cxx_ex/Makefile" ;;
"test_problems/silane_equil/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/silane_equil/Makefile" ;;
"test_problems/surfkin/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/surfkin/Makefile" ;;
"test_problems/spectroscopy/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/spectroscopy/Makefile" ;;
"test_problems/surfSolverTest/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/surfSolverTest/Makefile" ;;
"test_problems/diamondSurf/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/diamondSurf/Makefile" ;;
"test_problems/diamondSurf_dupl/Makefile" ) CONFIG_FILES="$CONFIG_FILES test_problems/diamondSurf_dupl/Makefile" ;;

17
configure.in
View file

@ -436,6 +436,10 @@ if test "$WITH_SEMICONDUCTOR" = "y"; then
hdrs=$hdrs' SemiconductorPhase.h'
objs=$objs' SemiconductorPhase.o'
fi
if test "$WITH_ADSORBATE" = "y"; then
AC_DEFINE(WITH_ADSORBATE)
hdrs=$hdrs' AdsorbateThermo.h'
fi
if test "$WITH_STOICH_SUBSTANCE" = "y"; then
AC_DEFINE(WITH_STOICH_SUBSTANCE)
hdrs=$hdrs' StoichSubstance.h'
@ -555,6 +559,13 @@ if test "$ENABLE_TPX" = "y" ; then
AC_DEFINE(INCL_PURE_FLUIDS)
fi
NEED_SPECTRA=0
if test "$WITH_SPECTRA" = "y"; then
AC_DEFINE(WITH_SPECTRA)
KERNEL=$KERNEL' 'spectra
NEED_SPECTRA=1
fi
AC_SUBST(KERNEL)
AC_SUBST(KERNEL_OBJ)
AC_SUBST(BUILD_CK)
@ -773,6 +784,10 @@ if test -n "$NEED_TPX"
then LOCAL_LIBS=$LOCAL_LIBS' '-ltpx
fi
if test -n "$NEED_SPECTRA"
then LOCAL_LIBS=$LOCAL_LIBS' '-lctspectra
fi
if test -n "$NEED_F2C"
then LOCAL_LIBS=$LOCAL_LIBS' '-lctf2c
else
@ -1504,6 +1519,7 @@ AC_OUTPUT(Makefile \
Cantera/src/thermo/Makefile \
Cantera/src/kinetics/Makefile \
Cantera/src/numerics/Makefile \
Cantera/src/spectra/Makefile \
Cantera/src/equil/Makefile \
Cantera/clib/src/Makefile \
Cantera/fortran/src/Makefile \
@ -1549,6 +1565,7 @@ AC_OUTPUT(Makefile \
test_problems/cxx_ex/Makefile \
test_problems/silane_equil/Makefile \
test_problems/surfkin/Makefile \
test_problems/spectroscopy/Makefile \
test_problems/surfSolverTest/Makefile \
test_problems/diamondSurf/Makefile \
test_problems/diamondSurf_dupl/Makefile \

3
data/inputs/air.cti
View file

@ -13,7 +13,8 @@ ideal_gas(name = "air",
reactions = "all",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm, mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') )
pressure = OneAtm,
mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') )

7
preconfig
View file

@ -188,7 +188,8 @@ WITH_LATTICE_SOLID=${WITH_LATTICE_SOLID:="y"}
WITH_METAL=${WITH_METAL:="y"}
WITH_STOICH_SUBSTANCE='y'
WITH_SEMICONDUCTOR='y'
WITH_ADSORBATE='y'
WITH_SPECTRA=${WITH_SPECTRA:="y"}
# This flag enables the inclusion of accurate liquid/vapor equations
# of state for several fluids, including water, nitrogen, hydrogen,
@ -337,7 +338,7 @@ CXX=${CXX:=g++}
CC=${CC:=gcc}
# C++ compiler flags
CXXFLAGS=${CXXFLAGS:="-O3 -Wall"}
CXXFLAGS=${CXXFLAGS:="-O0 -g -Wall"}
# the C++ flags required for linking. Uncomment if additional flags
# need to be passed to the linker.
@ -527,6 +528,8 @@ export SUNDIALS_VERSION
export WITH_LATTICE_SOLID
export WITH_METAL
export WITH_SEMICONDUCTOR
export WITH_ADSORBATE
export WITH_SPECTRA
export WITH_STOICH_SUBSTANCE
export WITH_PURE_FLUIDS
export WITH_IDEAL_SOLUTIONS