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Merged from the trunk to this branch.

Browse source 
I don't think the trunk had any real changes in it.
This commit is contained in:
Harry Moffat 2010-01-15 21:20:41 +00:00
commit 0bcb614d21
26 changed files with 354 additions and 275 deletions
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7
Cantera/src/base/ctml.cpp
View file

@ -878,7 +878,7 @@ namespace ctml {
* @param v Output vector of floats containing the floatArray information.
* @param convert Conversion to SI is carried out if this boolean is
* True. The default is true.
* @param typeString String name of the type attribute. This is an optional
* @param unitsString String name of the type attribute. This is an optional
* parameter. The default is to have an empty string.
* The only string that is recognized is actEnergy.
* Anything else has no effect. This affects what
@ -888,8 +888,9 @@ namespace ctml {
*
* @return Returns the number of floats read
*/
int getFloatArray(const Cantera::XML_Node& node, vector_fp& v, const bool convert,
const std::string unitsString, const std::string nodeName) {
int getFloatArray(const Cantera::XML_Node& node, Cantera::vector_fp& v,
const bool convert, const std::string unitsString,
const std::string nodeName) {
string::size_type icom;
string numstr;
doublereal dtmp;

4
Cantera/src/base/ctml.h
View file

@ -358,7 +358,7 @@ namespace ctml {
* @param v Output vector of floats containing the floatArray information.
* @param convert Conversion to SI is carried out if this boolean is
* True. The default is true.
* @param typeString String name of the type attribute. This is an optional
* @param unitsString String name of the type attribute. This is an optional
* parameter. The default is to have an empty string.
* The only string that is recognized is actEnergy.
* Anything else has no effect. This affects what
@ -368,7 +368,7 @@ namespace ctml {
* @return Returns the number of floats read into v.
*/
int getFloatArray(const Cantera::XML_Node& node, Cantera::vector_fp& v,
const bool convert=true, const std::string typeString="",
const bool convert=true, const std::string unitsString="",
const std::string nodeName = "floatArray");
//! This function interprets the value portion of an XML element

2
Cantera/src/base/misc.cpp
View file

@ -486,6 +486,8 @@ namespace Cantera {
//! Typedef for map between a thread and the message
typedef std::map< cthreadId_t, pMessages_t > threadMsgMap_t ;
//! Class that stores thread messages for each thread, and retrieves them
//! based on the thread id.
class ThreadMessages
{
public:

5
Cantera/src/equil/MultiPhase.h
View file

@ -824,6 +824,11 @@ namespace Cantera {
vector_int & orderVectorElements);
#ifdef DEBUG_MODE
//! External int that is used to turn on debug printing for the
//! BasisOptimze program.
/*!
* Set this to 1 if you want debug printing from BasisOptimize.
*/
extern int BasisOptimize_print_lvl;
#endif
}

10
Cantera/src/kinetics/GRI_30_Kinetics.cpp
View file

@ -85,8 +85,8 @@ namespace Cantera {
}
void GRI_30_Kinetics::update_rates(double t, double tlog, double* rf) {
double rt = 1.0/t;
void GRI_30_Kinetics::update_rates(doublereal t, doublereal tlog, doublereal * rf) {
doublereal rt = 1.0/t;
rf[0] = exp(25.5108 + -1 * tlog);
rf[1] = exp(26.9379 + -1 * tlog);
rf[2] = exp(3.65584 + 2.7 * tlog - 3150.48 * rt);
@ -291,7 +291,7 @@ namespace Cantera {
}
void GRI_30_Kinetics::update_kc(const double* a, double exp_c0, double* rkc) {
void GRI_30_Kinetics::update_kc(const doublereal * a, doublereal exp_c0, doublereal * rkc) {
rkc[0] = a[3]*exp_c0/(a[2]*a[2]);
rkc[1] = a[4]*exp_c0/(a[1]*a[2]);
rkc[2] = a[1]*a[4]/(a[0]*a[2]);
@ -604,7 +604,7 @@ namespace Cantera {
}
void GRI_30_Kinetics::get_wdot(const double* rop, double* wdot) {
void GRI_30_Kinetics::get_wdot(const doublereal * rop, doublereal * wdot) {
wdot[0] = - rop[2] + rop[7] + rop[38] + rop[39] + rop[40] + rop[41] + rop[44] + rop[46] + rop[48] + rop[50] + rop[52] + rop[54] + rop[57] + rop[59] + rop[64] + rop[67] + rop[68] + rop[72] + rop[74] + rop[76] + rop[77] + rop[79] - rop[82] - rop[83] - rop[125] - rop[135] + rop[136] - rop[145] - rop[171] + rop[173] + rop[190] + rop[196] + rop[201] + rop[208] + rop[213] - rop[220] + rop[265] + rop[275] + rop[276] + rop[283] + rop[287] - rop[288] + rop[292] + rop[298] + rop[299] + rop[308] + rop[313];
wdot[1] = - rop[1] + rop[2] + rop[5] + rop[6] + rop[8] + rop[9] + rop[13] + rop[20] + rop[23] + rop[27] - rop[32] - rop[33] - rop[34] - rop[35] - rop[36] - rop[37] - 2*rop[38] - 2*rop[39] - 2*rop[40] - 2*rop[41] - rop[42] - rop[43] - rop[44] - rop[45] - rop[46] - rop[47] - rop[48] - rop[49] - rop[50] - rop[51] - rop[52] - rop[53] - rop[54] - rop[55] - rop[56] - rop[57] - rop[58] - rop[59] - rop[60] - rop[61] - rop[62] - rop[64] - rop[65] - rop[66] - rop[67] - rop[68] - rop[69] - rop[70] - rop[71] - rop[72] - rop[73] - rop[74] - rop[75] - rop[76] - rop[77] - rop[78] - rop[79] - rop[80] + rop[83] + rop[89] + rop[90] + rop[91] + rop[93] + rop[98] + rop[105] + rop[106] + rop[107] + rop[122] + rop[123] + rop[125] + rop[126] + rop[127] + rop[128] + rop[129] + rop[132] + rop[134] + rop[135] + rop[137] + rop[143] + rop[145] + rop[148] + rop[158] + rop[165] + rop[166] + rop[171] + rop[179] - rop[182] - rop[188] + rop[189] - rop[190] + rop[191] + rop[195] + rop[198] + rop[200] - rop[201] + rop[203] + rop[204] - rop[208] - rop[211] - rop[213] + rop[217] + rop[220] - rop[222] + rop[223] + rop[229] + rop[230] + rop[233] + rop[234] - rop[236] + rop[246] + rop[248] + rop[250] + rop[251] + rop[253] + rop[256] + rop[259] - rop[260] - rop[264] - rop[265] - rop[270] - rop[271] + rop[274] - rop[276] + rop[283] + rop[284] + rop[285] + 2*rop[289] + 2*rop[291] - rop[298] - rop[299] - rop[303] + rop[304] - rop[307] - rop[308] - rop[313] - rop[319] - rop[320];
wdot[2] = - 2*rop[0] - rop[1] - rop[2] - rop[3] - rop[4] - rop[5] - rop[6] - rop[7] - rop[8] - rop[9] - rop[10] - rop[11] - rop[12] - rop[13] - rop[14] - rop[15] - rop[16] - rop[17] - rop[18] - rop[19] - rop[20] - rop[21] - rop[22] - rop[23] - rop[24] - rop[25] - rop[26] - rop[27] - rop[28] - rop[29] + rop[30] + rop[37] + rop[43] + rop[85] + rop[121] + rop[124] + rop[154] + rop[177] + rop[178] - rop[180] - rop[181] + rop[184] - rop[186] - rop[187] - rop[189] + rop[193] - rop[199] - rop[200] - rop[206] - rop[207] - rop[212] - rop[216] + rop[219] - rop[221] - rop[230] - rop[231] - rop[232] + rop[243] + rop[245] - rop[256] - rop[257] + rop[258] - rop[261] - rop[262] - rop[263] - rop[278] - rop[283] - rop[284] - rop[285] + rop[290] + rop[293] - rop[295] - rop[296] - rop[304] - rop[312] - rop[318];
@ -661,7 +661,7 @@ namespace Cantera {
}
void GRI_30_Kinetics::eval_ropnet(const double* c, const double* rf, const double* rkc, double* r) {
void GRI_30_Kinetics::eval_ropnet(const doublereal * c, const doublereal * rf, const doublereal * rkc, doublereal * r) {
r[0] = rf[0] * (c[2] * c[2] - rkc[0] * c[3]);
r[1] = rf[1] * (c[2] * c[1] - rkc[1] * c[4]);
r[2] = rf[2] * (c[2] * c[0] - rkc[2] * c[1] * c[4]);

8
Cantera/src/kinetics/GRI_30_Kinetics.h
View file

@ -42,10 +42,10 @@ namespace Cantera {
void gri30_update_rates_T();
void gri30_updateROP();
void gri30_updateKc();
void get_wdot(const doublereal* rop, doublereal* wdot);
void update_kc(const double* grt, double c0, double* rkc);
void update_rates(double t, double tlog, double* rf);
void eval_ropnet(const double* c, const double* rf, const double* rkc, double* r);
void get_wdot(const doublereal * rop, doublereal * wdot);
void update_kc(const doublereal * grt, doublereal c0, doublereal * rkc);
void update_rates(doublereal t, doublereal tlog, doublereal * rf);
void eval_ropnet(const doublereal * c, const doublereal * rf, const doublereal * rkc, doublereal * r);
};
}

14
Cantera/src/kinetics/GasKineticsWriter.h
View file

@ -63,7 +63,7 @@ namespace Cantera {
void writeGetNetProductionRates(std::ostream& s, int nsp, int nrxns) {
int i, k;
s << "void get_wdot(const double* rop, double* wdot) {" << std::endl;
s << "void get_wdot(const doublereal * rop, doublereal * wdot) {" << std::endl;
for (k = 0; k < nsp; k++) {
s << " wdot[" << k << "] = ";
doublereal net;
@ -94,8 +94,8 @@ namespace Cantera {
void writeUpdateKc(std::ostream& s, int nsp, int nrxns) {
int i, k, n, nn, ir;
s << "void update_kc(const double* a, "
"double exp_c0, double* rkc) {" << endl;
s << "void update_kc(const doublereal * a, "
"doublereal exp_c0, doublereal* rkc) {" << endl;
for (i = 0; i != m_nrev; i++) {
//if (isReversible(i)) {
ir = m_revindex[i];
@ -134,8 +134,8 @@ namespace Cantera {
void writeEvalRopnet(std::ostream& s) {
int i;
s << "void eval_ropnet(const double* c, "
"const double* rf, const double* rkc, double* r) {" << endl;
s << "void eval_ropnet(const doublereal* c, "
"const doublereal * rf, const doublereal * rkc, doublereal* r) {" << endl;
for (i = 0; i < m_ii; i++) {
s << " r[" << i << "] = rf[" << i << "] * ("
<< m_reactantWriter.mult(i);
@ -151,8 +151,8 @@ namespace Cantera {
void writeUpdateRates(std::ostream& s) {
s << "void update_rates(double t, double tlog, double* rf) {" << endl;
s << " double rt = 1.0/t;" << endl;
s << "void update_rates(doublereal t, doublereal tlog, doublereal * rf) {" << endl;
s << " doublereal rt = 1.0/t;" << endl;
m_rates.writeUpdate(s, "rf");
s << "}" << endl;
}

2
Cantera/src/kinetics/ImplicitChem.cpp
View file

@ -38,7 +38,7 @@ namespace Cantera {
// overloaded method of FuncEval. Called by the integrator to
// get the initial conditions.
void ImplicitChem::getInitialConditions(double t0, size_t leny, double* y)
void ImplicitChem::getInitialConditions(doublereal t0, size_t leny, doublereal * y)
{
m_thermo->getMassFractions(y);
m_h0 = m_thermo->enthalpy_mass();

16
Cantera/src/kinetics/ImplicitSurfChem.cpp
View file

@ -132,8 +132,8 @@ namespace Cantera {
// overloaded method of FuncEval. Called by the integrator to
// get the initial conditions.
void ImplicitSurfChem::getInitialConditions(double t0, size_t lenc,
double* c)
void ImplicitSurfChem::getInitialConditions(doublereal t0, size_t lenc,
doublereal * c)
{
int loc = 0;
for (int n = 0; n < m_nsurf; n++) {
@ -234,7 +234,7 @@ namespace Cantera {
/*
* time scale - time over which to integrate equations
*/
double time_scale = timeScaleOverride;
doublereal time_scale = timeScaleOverride;
/*
*
*/
@ -263,8 +263,8 @@ namespace Cantera {
getConcSpecies(DATA_PTR(m_concSpecies));
InterfaceKinetics *ik = m_vecKinPtrs[0];
ThermoPhase &tp = ik->thermo(0);
double TKelvin = tp.temperature();
double PGas = tp.pressure();
doublereal TKelvin = tp.temperature();
doublereal PGas = tp.pressure();
/*
* Make sure that there is a common temperature and
* pressure for all ThermoPhase objects belonging to the
@ -275,8 +275,8 @@ namespace Cantera {
setCommonState_TP(TKelvin, PGas);
}
double reltol = 1.0E-6;
double atol = 1.0E-20;
doublereal reltol = 1.0E-6;
doublereal atol = 1.0E-20;
/*
* Install a filter for negative concentrations. One of the
@ -379,7 +379,7 @@ namespace Cantera {
* Pressure = Pascal
*/
void ImplicitSurfChem::
setCommonState_TP(double TKelvin, double PresPa) {
setCommonState_TP(doublereal TKelvin, doublereal PresPa) {
int nphases = m_nsurf;
for (int ip = 0; ip < nphases; ip++) {
ThermoPhase *TP_ptr = m_surf[ip];

16
Cantera/src/kinetics/ImplicitSurfChem.h
View file

@ -212,7 +212,7 @@ namespace Cantera {
* @param TKelvin input temperature (kelvin)
* @param PresPa input pressure in pascal.
*/
void setCommonState_TP(double TKelvin, double PresPa);
void setCommonState_TP(doublereal TKelvin, doublereal PresPa);
//! Returns a reference to the vector of pointers to the
@ -245,25 +245,25 @@ namespace Cantera {
* The lenth is equal to the sum of the number of surface
* sites in all the surface phases
*/
void updateState(doublereal* y);
void updateState(doublereal *y);
//! vector of pointers to surface phases.
std::vector<SurfPhase*> m_surf;
std::vector<SurfPhase*> m_surf;
//! Vector of pointers to bulk phases
std::vector<ThermoPhase *> m_bulkPhases;
std::vector<ThermoPhase *> m_bulkPhases;
//! vector of pointers to InterfaceKinetics objects
std::vector<InterfaceKinetics*> m_vecKinPtrs;
std::vector<InterfaceKinetics*> m_vecKinPtrs;
//! Vector of number of species in each Surface Phase
vector_int m_nsp;
vector_int m_nsp;
//! index of the surface phase in each InterfaceKinetics object
vector_int m_surfindex;
vector_int m_surfindex;
vector_int m_specStartIndex;
vector_int m_specStartIndex;
//! Total number of surface phases.
/*!

2
Cantera/src/kinetics/InterfaceKinetics.cpp
View file

@ -425,7 +425,7 @@ namespace Cantera {
*/
doublereal eamod;
#ifdef DEBUG_KIN_MODE
double ea;
doublereal ea;
#endif
int nct = m_beta.size();
int irxn;

18
Cantera/src/kinetics/InterfaceKinetics.h
View file

@ -38,8 +38,9 @@ namespace Cantera {
class ImplicitSurfChem;
/**
* Holds mechanism-specific data.
//! This class holds mechanism-specific data.
/*!
*
*/
class InterfaceKineticsData {
public:
@ -47,9 +48,11 @@ namespace Cantera {
m_ROP_ok(false),
m_temp(0.0), m_logtemp(0.0)
{}
//! Virtual destructor
virtual ~InterfaceKineticsData(){}
doublereal m_logp0, m_logc0;
doublereal m_logp0;
doublereal m_logc0;
array_fp m_ropf;
array_fp m_ropr;
array_fp m_ropnet;
@ -629,6 +632,15 @@ namespace Cantera {
//! boolean indicating whether mechanism has been finalized
bool m_finalized;
bool m_has_coverage_dependence;
//! Boolean flag indicating whether any reaction in the mechanism
//! has a beta electrochemical parameter.
/*!
* If this is true, the the Butler-Volmer correction is applied
* to the forward reaction rate for those reactions.
*
* fac = exp ( - beta * (delta_phi))
*/
bool m_has_electrochem_rxns;
int m_ioFlag;

8
Cantera/src/kinetics/ReactionPath.cpp
View file

@ -136,7 +136,7 @@ namespace Cantera {
vector_int ReactionPathDiagram::reactions() {
int i, npaths = nPaths();
double flmax = 0.0, flxratio;
doublereal flmax = 0.0, flxratio;
Path* p;
for (i = 0; i < npaths; i++)
{
@ -163,7 +163,7 @@ namespace Cantera {
}
void ReactionPathDiagram::add(ReactionPathDiagram& d) {
// double f1, f2;
// doublereal f1, f2;
// int nnodes = nNodes();
// if (nnodes != d.nNodes()) {
// throw CanteraError("ReactionPathDiagram::add",
@ -205,7 +205,7 @@ namespace Cantera {
}
void ReactionPathDiagram::writeData(ostream& s) {
double f1, f2;
doublereal f1, f2;
int nnodes = nNodes();
int i1, i2, k1, k2;
s << title << endl;
@ -275,7 +275,7 @@ namespace Cantera {
int nnodes = nNodes();
int kbegin, kend, i1, i2, k1, k2;
double flx;
doublereal flx;
// draw paths representing net flows
if (flow_type == NetFlow)

15
Cantera/src/kinetics/ReactionPath.h
View file

@ -70,15 +70,16 @@ namespace Cantera {
/// add a path to or from this node
void addPath(Path* path);
double outflow() {return m_out;}
double inflow() {return m_in;}
double netOutflow() {return m_out - m_in;}
doublereal outflow() {return m_out;}
doublereal inflow() {return m_in;}
doublereal netOutflow() {return m_out - m_in;}
void printPaths();
protected:
double m_in, m_out;
doublereal m_in;
doublereal m_out;
path_list m_paths;
};
@ -216,10 +217,10 @@ namespace Cantera {
doublereal x_size, y_size;
std::string name, dot_options;
flow_t flow_type;
double scale;
double arrow_width;
doublereal scale;
doublereal arrow_width;
bool show_details;
double arrow_hue;
doublereal arrow_hue;
protected:

2
Cantera/src/kinetics/RxnRates.h
View file

@ -321,7 +321,7 @@ namespace Cantera {
}
doublereal updateRC(doublereal logT, doublereal recipT) const {
double lres = update(logT, recipT);
doublereal lres = update(logT, recipT);
return exp(lres);
}

14
Cantera/src/kinetics/importKinetics.cpp
View file

@ -96,7 +96,7 @@ namespace Cantera {
void checkRxnElementBalance(Kinetics& kin,
const ReactionData &rdata, doublereal errorTolerance) {
int index, klocal, n, kp, kr, m, nel;
double kstoich;
doublereal kstoich;
map<string, double> bal, balr, balp;
bal.clear();
@ -351,8 +351,8 @@ namespace Cantera {
int ispKinetics = kin.kineticsSpeciesIndex(spname);
int ispPhaseIndex = kin.speciesPhaseIndex(ispKinetics);
double ispMW = th.molecularWeights()[isp];
double sc;
doublereal ispMW = th.molecularWeights()[isp];
doublereal sc;
// loop over the reactants
for (int n = 0; n < nr; n++) {
@ -760,9 +760,9 @@ namespace Cantera {
int np = rdata.products.size();
for (int i = 0; i < np; i++) {
int k = rdata.products[i];
double po = rdata.porder[i];
doublereal po = rdata.porder[i];
AssertTrace(po == rdata.pstoich[i]);
double chk = po - 1.0 * int(po);
doublereal chk = po - 1.0 * int(po);
if (chk != 0.0) {
/*
* put in a check here that k is a single species phase.
@ -779,9 +779,9 @@ namespace Cantera {
int nr = rdata.reactants.size();
for (int i = 0; i < nr; i++) {
int k = rdata.reactants[i];
double ro = rdata.rorder[i];
doublereal ro = rdata.rorder[i];
AssertTrace(ro == rdata.rstoich[i]);
double chk = ro - 1.0 * int(ro);
doublereal chk = ro - 1.0 * int(ro);
if (chk != 0.0) {
/*
* put in a check here that k is a single species phase.

140
Cantera/src/kinetics/solveSP.cpp
View file

@ -30,17 +30,17 @@ namespace Cantera {
* STATIC ROUTINES DEFINED IN THIS FILE
***************************************************************************/
static double calc_damping(double *x, double *dx, int dim, int *);
static double calcWeightedNorm(const double [], const double dx[], int);
static doublereal calc_damping(doublereal *x, doublereal *dx, int dim, int *);
static doublereal calcWeightedNorm(const doublereal [], const doublereal dx[], int);
/***************************************************************************
* LAPACK PROTOTYPES
***************************************************************************/
//#define FSUB_TYPE void
// extern "C" {
// extern FSUB_TYPE dgetrf_(int *, int *, double *, int *, int [], int *);
// extern FSUB_TYPE dgetrs_(char *, int *, int *, double *, int *, int [],
// double [], int *, int *, unsigned int);
// extern FSUB_TYPE dgetrf_(int *, int *, doublereal *, int *, int [], int *);
// extern FSUB_TYPE dgetrs_(char *, int *, int *, doublereal *, int *, int [],
// doublereal [], int *, int *, unsigned int);
// }
/*****************************************************************************
* PROTOTYPES and PREPROC DIRECTIVES FOR MISC. ROUTINES
@ -208,10 +208,10 @@ namespace Cantera {
* surface species production rate = 0 and that the bulk fractions are
* proportional to their production rates.
*/
int solveSP::solveSurfProb(int ifunc, double time_scale, double TKelvin,
double PGas, double reltol, double abstol)
int solveSP::solveSurfProb(int ifunc, doublereal time_scale, doublereal TKelvin,
doublereal PGas, doublereal reltol, doublereal abstol)
{
double EXTRA_ACCURACY = 0.001;
doublereal EXTRA_ACCURACY = 0.001;
if (ifunc == SFLUX_JACOBIAN) {
EXTRA_ACCURACY *= 0.001;
}
@ -220,24 +220,24 @@ namespace Cantera {
int label_t=-1; /* Species IDs for time control */
int label_d; /* Species IDs for damping control */
int label_t_old=-1;
double label_factor = 1.0;
doublereal label_factor = 1.0;
int iter=0; // iteration number on numlinear solver
int iter_max=1000; // maximum number of nonlinear iterations
int nrhs=1;
double deltaT = 1.0E-10; // Delta time step
double damp=1.0, tmp;
doublereal deltaT = 1.0E-10; // Delta time step
doublereal damp=1.0, tmp;
// Weighted L2 norm of the residual. Currently, this is only
// used for IO purposes. It doesn't control convergence.
// Therefore, it is turned off when DEBUG_SOLVESP isn't defined.
double resid_norm;
double inv_t = 0.0;
double t_real = 0.0, update_norm = 1.0E6;
doublereal resid_norm;
doublereal inv_t = 0.0;
doublereal t_real = 0.0, update_norm = 1.0E6;
bool do_time = false, not_converged = true;
#ifdef DEBUG_SOLVESP
#ifdef DEBUG_SOLVESP_TIME
double t1;
doublereal t1;
#endif
#else
if (m_ioflag > 1) {
@ -548,7 +548,7 @@ namespace Cantera {
/*
* Update the surface states of the surface phases.
*/
void solveSP::updateState(const double *CSolnSP) {
void solveSP::updateState(const doublereal *CSolnSP) {
int loc = 0;
for (int n = 0; n < m_numSurfPhases; n++) {
m_ptrsSurfPhase[n]->setConcentrations(CSolnSP + loc);
@ -565,7 +565,7 @@ namespace Cantera {
/*
* Update the mole fractions for phases which are part of the equation set
*/
void solveSP::updateMFSolnSP(double *XMolSolnSP) {
void solveSP::updateMFSolnSP(doublereal *XMolSolnSP) {
for (int isp = 0; isp < m_numSurfPhases; isp++) {
int keqnStart = m_eqnIndexStartSolnPhase[isp];
m_ptrsSurfPhase[isp]->getMoleFractions(XMolSolnSP + keqnStart);
@ -582,7 +582,7 @@ namespace Cantera {
* Update the mole fractions for phases which are part of a single
* interfacial kinetics object
*/
void solveSP::updateMFKinSpecies(double *XMolKinSpecies, int isp) {
void solveSP::updateMFKinSpecies(doublereal *XMolKinSpecies, int isp) {
InterfaceKinetics *m_kin = m_objects[isp];
int nph = m_kin->nPhases();
for (int iph = 0; iph < nph; iph++) {
@ -596,11 +596,11 @@ namespace Cantera {
* Update the vector that keeps track of the largest species in each
* surface phase.
*/
void solveSP::evalSurfLarge(const double *CSolnSP) {
void solveSP::evalSurfLarge(const doublereal *CSolnSP) {
int kindexSP = 0;
for (int isp = 0; isp < m_numSurfPhases; isp++) {
int nsp = m_nSpeciesSurfPhase[isp];
double Clarge = CSolnSP[kindexSP];
doublereal Clarge = CSolnSP[kindexSP];
m_spSurfLarge[isp] = 0;
kindexSP++;
for (int k = 1; k < nsp; k++, kindexSP++) {
@ -622,14 +622,14 @@ namespace Cantera {
* This routine uses the m_numEqn1 and m_netProductionRatesSave vectors
* as temporary internal storage.
*/
void solveSP::fun_eval(double* resid, const double *CSoln,
const double *CSolnOld, const bool do_time,
const double deltaT)
void solveSP::fun_eval(doublereal * resid, const doublereal *CSoln,
const doublereal *CSolnOld, const bool do_time,
const doublereal deltaT)
{
int isp, nsp, kstart, k, kindexSP, kins, kspecial;
double lenScale = 1.0E-9;
double sd = 0.0;
double grRate;
doublereal lenScale = 1.0E-9;
doublereal sd = 0.0;
doublereal grRate;
if (m_numSurfPhases > 0) {
/*
* update the surface concentrations with the input surface
@ -690,7 +690,7 @@ namespace Cantera {
if (m_bulkFunc == BULK_DEPOSITION) {
kindexSP = m_numTotSurfSpecies;
for (isp = 0; isp < m_numBulkPhasesSS; isp++) {
double *XBlk = DATA_PTR(m_numEqn1);
doublereal *XBlk = DATA_PTR(m_numEqn1);
//ThermoPhase *THptr = m_bulkPhasePtrs[isp];
//THptr->getMoleFractions(XBlk);
nsp = m_nSpeciesSurfPhase[isp];
@ -743,14 +743,14 @@ namespace Cantera {
* This routine uses the m_numEqn2 vector
* as temporary internal storage.
*/
void solveSP::resjac_eval(std::vector<double*> &JacCol,
double resid[], double CSoln[],
const double CSolnOld[], const bool do_time,
const double deltaT)
void solveSP::resjac_eval(std::vector<doublereal *> &JacCol,
doublereal resid[], doublereal CSoln[],
const doublereal CSolnOld[], const bool do_time,
const doublereal deltaT)
{
int kColIndex = 0, nsp, jsp, i, kCol;
double dc, cSave, sd;
double *col_j;
doublereal dc, cSave, sd;
doublereal *col_j;
/*
* Calculate the residual
*/
@ -798,7 +798,7 @@ namespace Cantera {
#define APPROACH 0.80
static double calc_damping(double x[], double dxneg[], int dim, int *label)
static doublereal calc_damping(doublereal x[], doublereal dxneg[], int dim, int *label)
/* This function calculates a damping factor for the Newton iteration update
* vector, dxneg, to insure that all site and bulk fractions, x, remain
@ -813,8 +813,8 @@ namespace Cantera {
{
int i;
double damp = 1.0, xnew, xtop, xbot;
static double damp_old = 1.0;
doublereal damp = 1.0, xnew, xtop, xbot;
static doublereal damp_old = 1.0;
*label = -1;
@ -873,9 +873,9 @@ namespace Cantera {
* This function calculates the norm of an update, dx[],
* based on the weighted values of x.
*/
static double calcWeightedNorm(const double wtX[], const double dx[], int dim) {
double norm = 0.0;
double tmp;
static doublereal calcWeightedNorm(const doublereal wtX[], const doublereal dx[], int dim) {
doublereal norm = 0.0;
doublereal tmp;
if (dim == 0) return 0.0;
for (int i = 0; i < dim; i++) {
tmp = dx[i] / wtX[i];
@ -889,12 +889,12 @@ namespace Cantera {
* concentration unknowns and the residual unknowns.
*
*/
void solveSP::calcWeights(double wtSpecies[], double wtResid[],
const Array2D &Jac, const double CSoln[],
const double abstol, const double reltol)
void solveSP::calcWeights(doublereal wtSpecies[], doublereal wtResid[],
const Array2D &Jac, const doublereal CSoln[],
const doublereal abstol, const doublereal reltol)
{
int k, jcol, kindex, isp, nsp;
double sd;
doublereal sd;
/*
* First calculate the weighting factor for the concentrations of
* the surface species and bulk species.
@ -941,13 +941,13 @@ namespace Cantera {
*
* Maximum time step set to time_scale.
*/
double solveSP::
calc_t(double netProdRateSolnSP[], double XMolSolnSP[],
int *label, int *label_old, double *label_factor, int ioflag)
doublereal solveSP::
calc_t(doublereal netProdRateSolnSP[], doublereal XMolSolnSP[],
int *label, int *label_old, doublereal *label_factor, int ioflag)
{
int k, isp, nsp, kstart;
double inv_timeScale = 1.0E-10;
double sden, tmp;
doublereal inv_timeScale = 1.0E-10;
doublereal sden, tmp;
int kindexSP = 0;
*label = 0;
int ispSpecial = 0;
@ -1025,8 +1025,8 @@ namespace Cantera {
*/
#ifdef DEBUG_SOLVESP
void solveSP::printResJac(int ioflag, int neq, const Array2D &Jac,
double resid[], double wtRes[],
double norm)
doublereal resid[], doublereal wtRes[],
doublereal norm)
{
int i, j, isp, nsp, irowKSI, irowISP;
int kstartKSI;
@ -1085,11 +1085,11 @@ namespace Cantera {
/*
* Optional printing at the start of the solveSP problem
*/
void solveSP::print_header(int ioflag, int ifunc, double time_scale,
int damping, double reltol, double abstol,
double TKelvin,
double PGas, double netProdRate[],
double XMolKinSpecies[]) {
void solveSP::print_header(int ioflag, int ifunc, doublereal time_scale,
int damping, doublereal reltol, doublereal abstol,
doublereal TKelvin,
doublereal PGas, doublereal netProdRate[],
doublereal XMolKinSpecies[]) {
if (ioflag) {
printf("\n================================ SOLVESP CALL SETUP "
"========================================\n");
@ -1194,13 +1194,13 @@ namespace Cantera {
}
}
void solveSP::printIteration(int ioflag, double damp, int label_d,
void solveSP::printIteration(int ioflag, doublereal damp, int label_d,
int label_t,
double inv_t, double t_real, int iter,
double update_norm, double resid_norm,
double netProdRate[], double CSolnSP[],
double resid[], double XMolSolnSP[],
double wtSpecies[], int dim, bool do_time)
doublereal inv_t, doublereal t_real, int iter,
doublereal update_norm, doublereal resid_norm,
doublereal netProdRate[], doublereal CSolnSP[],
doublereal resid[], doublereal XMolSolnSP[],
doublereal wtSpecies[], int dim, bool do_time)
{
int i, k;
string nm;
@ -1278,14 +1278,14 @@ namespace Cantera {
} /* printIteration */
void solveSP::printFinal(int ioflag, double damp, int label_d, int label_t,
double inv_t, double t_real, int iter,
double update_norm, double resid_norm,
double netProdRateKinSpecies[], const double CSolnSP[],
const double resid[], double XMolSolnSP[],
const double wtSpecies[], const double wtRes[],
void solveSP::printFinal(int ioflag, doublereal damp, int label_d, int label_t,
doublereal inv_t, doublereal t_real, int iter,
doublereal update_norm, doublereal resid_norm,
doublereal netProdRateKinSpecies[], const doublereal CSolnSP[],
const doublereal resid[], doublereal XMolSolnSP[],
const doublereal wtSpecies[], const doublereal wtRes[],
int dim, bool do_time,
double TKelvin, double PGas)
doublereal TKelvin, doublereal PGas)
{
int i, k;
string nm;
@ -1363,7 +1363,7 @@ namespace Cantera {
}
printf("---------------------------------------------------------------"
"---------------------------------------------\n");
double *XMolKinSpecies = DATA_PTR(m_numEqn2);
doublereal *XMolKinSpecies = DATA_PTR(m_numEqn2);
kindexSP = 0;
for (int isp = 0; isp < m_numSurfPhases; isp++) {
InterfaceKinetics *m_kin = m_objects[isp];
@ -1417,7 +1417,7 @@ namespace Cantera {
#ifdef DEBUG_SOLVESP
void solveSP::
printIterationHeader(int ioflag, double damp,double inv_t, double t_real,
printIterationHeader(int ioflag, doublereal damp,doublereal inv_t, doublereal t_real,
int iter, bool do_time)
{
if (ioflag > 1) {

80
Cantera/src/kinetics/solveSP.h
View file

@ -249,45 +249,45 @@ namespace Cantera {
* Note the actual converged solution is returned as part of the
* internal state of the InterfaceKinetics objects.
*/
int solveSurfProb(int ifunc, double time_scale, double TKelvin,
double PGas, double reltol, double abstol);
int solveSurfProb(int ifunc, doublereal time_scale, doublereal TKelvin,
doublereal PGas, doublereal reltol, doublereal abstol);
private:
//! Printing routine that gets called at the start of every
//! invocation
void print_header(int ioflag, int ifunc, double time_scale,
int damping, double reltol, double abstol,
double TKelvin, double PGas, double netProdRate[],
double XMolKinSpecies[]);
void print_header(int ioflag, int ifunc, doublereal time_scale,
int damping, doublereal reltol, doublereal abstol,
doublereal TKelvin, doublereal PGas, doublereal netProdRate[],
doublereal XMolKinSpecies[]);
#ifdef DEBUG_SOLVESP
void printResJac(int ioflag, int neq, const Array2D &Jac,
double resid[], double wtResid[], double norm);
doublereal resid[], doublereal wtResid[], doublereal norm);
#endif
//! Printing routine that gets called after every iteration
void printIteration(int ioflag, double damp, int label_d, int label_t,
double inv_t, double t_real, int iter,
double update_norm, double resid_norm,
double netProdRate[], double CSolnSP[],
double resid[], double XMolSolnSP[],
double wtSpecies[], int dim, bool do_time);
void printIteration(int ioflag, doublereal damp, int label_d, int label_t,
doublereal inv_t, doublereal t_real, int iter,
doublereal update_norm, doublereal resid_norm,
doublereal netProdRate[], doublereal CSolnSP[],
doublereal resid[], doublereal XMolSolnSP[],
doublereal wtSpecies[], int dim, bool do_time);
//! Print a summary of the solution
/*!
*
*/
void printFinal(int ioflag, double damp, int label_d, int label_t,
double inv_t, double t_real, int iter,
double update_norm, double resid_norm,
double netProdRateKinSpecies[], const double CSolnSP[],
const double resid[], double XMolSolnSP[],
const double wtSpecies[], const double wtRes[],
void printFinal(int ioflag, doublereal damp, int label_d, int label_t,
doublereal inv_t, doublereal t_real, int iter,
doublereal update_norm, doublereal resid_norm,
doublereal netProdRateKinSpecies[], const doublereal CSolnSP[],
const doublereal resid[], doublereal XMolSolnSP[],
const doublereal wtSpecies[], const doublereal wtRes[],
int dim, bool do_time,
double TKelvin, double PGas);
doublereal TKelvin, doublereal PGas);
//! Calculate a conservative delta T to use in a pseudo-steady state
//! algorithm
@ -320,9 +320,9 @@ namespace Cantera {
*
* @return Returns the 1. / delta T to be used on the next step
*/
double calc_t(double netProdRateSolnSP[], double XMolSolnSP[],
doublereal calc_t(doublereal netProdRateSolnSP[], doublereal XMolSolnSP[],
int *label, int *label_old,
double *label_factor, int ioflag);
doublereal *label_factor, int ioflag);
//! Calculate the solution and residual weights
/*!
@ -335,9 +335,9 @@ namespace Cantera {
* @param abstol Absolute error tolerance
* @param reltol Relative error tolerance
*/
void calcWeights(double wtSpecies[], double wtResid[],
const Array2D &Jac, const double CSolnSP[],
const double abstol, const double reltol);
void calcWeights(doublereal wtSpecies[], doublereal wtResid[],
const Array2D &Jac, const doublereal CSolnSP[],
const doublereal abstol, const doublereal reltol);
#ifdef DEBUG_SOLVESP
//! Utility routine to print a header for high lvls of debugging
@ -350,22 +350,22 @@ namespace Cantera {
* @param do_time boolean indicating whether time stepping is taking
* place
*/
void printIterationHeader(int ioflag, double damp,
double inv_t, double t_real, int iter,
void printIterationHeader(int ioflag, doublereal damp,
doublereal inv_t, doublereal t_real, int iter,
bool do_time);
#endif
/**
* Update the surface states of the surface phases.
*/
void updateState(const double* cSurfSpec);
void updateState(const doublereal *cSurfSpec);
//! Update mole fraction vector consisting of unknowns in surface problem
/*!
* @param XMolSolnSP Vector of mole fractions for the unknowns in the
* surface problem.
*/
void updateMFSolnSP(double *XMolSolnSP);
void updateMFSolnSP(doublereal * XMolSolnSP);
//! Update the mole fraction vector for a specific kinetic species vector
//! corresponding to one InterfaceKinetics object
@ -376,7 +376,7 @@ namespace Cantera {
* phases in the InterfaceKinetics object
* @param isp ID of the InterfaceKinetics Object.
*/
void updateMFKinSpecies(double *XMolKinSp, int isp);
void updateMFKinSpecies(doublereal *XMolKinSp, int isp);
//! Update the vector that keeps track of the largest species in each
@ -385,7 +385,7 @@ namespace Cantera {
* @param CsolnSP Vector of the current values of the surface concentrations
* in all of the surface species.
*/
void evalSurfLarge(const double *CSolnSP);
void evalSurfLarge(const doublereal *CSolnSP);
//! Main Function evalulation
/*!
@ -398,8 +398,8 @@ namespace Cantera {
* @param do_time Calculate a time dependent residual
* @param deltaT Delta time for time dependent problem.
*/
void fun_eval(double* resid, const double *CSolnSP,
const double *CSolnOldSP, const bool do_time, const double deltaT);
void fun_eval(doublereal* resid, const doublereal *CSolnSP,
const doublereal *CSolnOldSP, const bool do_time, const doublereal deltaT);
//! Main routine that calculates the current residual and Jacobian
/*!
@ -414,10 +414,10 @@ namespace Cantera {
* @param do_time Calculate a time dependent residual
* @param deltaT Delta time for time dependent problem.
*/
void resjac_eval(std::vector<double*>& JacCol, double* resid,
double *CSolnSP,
const double *CSolnSPOld, const bool do_time,
const double deltaT);
void resjac_eval(std::vector<doublereal *>& JacCol, doublereal * resid,
doublereal *CSolnSP,
const doublereal *CSolnSPOld, const bool do_time,
const doublereal deltaT);
//! Pointer to the manager of the implicit surface chemistry
//! problem
@ -581,10 +581,10 @@ namespace Cantera {
/*!
* units are (kmol/m2)
*/
double m_atol;
doublereal m_atol;
//! m_rtol is the relative error tolerance.
double m_rtol;
doublereal m_rtol;
//! maximum value of the time step
/*!
@ -669,7 +669,7 @@ namespace Cantera {
* The "dim" by "dim" computed Jacobian matrix for the
* local Newton's method.
*/
std::vector<double *> m_JacCol;
std::vector<doublereal *> m_JacCol;
//! Jacobian
/*!

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

@ -615,9 +615,9 @@ namespace Cantera {
// This is temporary. We will get rid of this
void IonsFromNeutralVPSSTP::setTemperature(doublereal t) {
void IonsFromNeutralVPSSTP::setTemperature(const doublereal temp) {
double p = pressure();
IonsFromNeutralVPSSTP::setState_TP(t, p);
IonsFromNeutralVPSSTP::setState_TP(temp, p);
}
// This is temporary. We will get rid of this

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

@ -458,7 +458,7 @@ namespace Cantera {
* @{
*/
virtual void setTemperature(doublereal t);
virtual void setTemperature(const doublereal t);
virtual void setPressure(doublereal p);
//! Set the temperature (K) and pressure (Pa)

108
Cantera/src/thermo/SingleSpeciesTP.cpp
View file

@ -232,20 +232,29 @@ namespace Cantera {
* of the zeroeth species.
*/
/**
* Get the array of chemical potentials at unit activity
* These are the standard state chemical potentials.
* \f$ \mu^0_k \f$.
// Get the array of chemical potentials at unit activity
/*
* These are the standard state chemical potentials. \f$ \mu^0_k \f$.
*
* @param mu On return, Contains the chemical potential of the single species
* and the phase. Units are J / kmol . Length = 1
*/
void SingleSpeciesTP::getChemPotentials(doublereal* mu) const {
getStandardChemPotentials(mu);
}
/**
* Get the array of non-dimensional species chemical potentials
* These are partial molar Gibbs free energies.
* \f$ \mu_k / \hat R T \f$.
// Get the array of non-dimensional species chemical potentials
// These are partial molar Gibbs free energies.
/*
* These are the standard state dimensionless chemical potentials.
* \f$ \mu_k / \hat R T \f$.
*
* Units: unitless
*
* @param murt On return, Contains the chemical potential / RT of the single species
* and the phase. Units are unitless. Length = 1
*/
void SingleSpeciesTP::getChemPotentials_RT(doublereal* murt) const {
getStandardChemPotentials(murt);
@ -253,21 +262,27 @@ namespace Cantera {
murt[0] /= rt;
}
/**
* Get the species electrochemical potentials. Units: J/kmol.
// Get the species electrochemical potentials. Units: J/kmol.
/*
* This method adds a term \f$ Fz_k \phi_k \f$ to
* each chemical potential.
*
* This is resolved here. A single single species phase
* is not allowed to have anything other than a zero
* charge.
* This is resolved here. A single species phase
* is not allowed to have anything other than a zero charge.
*
* @param murt On return, Contains the chemical potential / RT of the single species
* and the phase. Units are unitless. Length = 1
*/
void SingleSpeciesTP::getElectrochemPotentials(doublereal* mu) const {
getChemPotentials(mu);
}
/**
* Get the species partial molar enthalpies. Units: J/kmol.
// Get the species partial molar enthalpies. Units: J/kmol.
/*
* These are the phase enthalpies. \f$ h_k \f$.
*
* @param hbar On return, Contains the enthalpy of the single species
* and the phase. Units are J / kmol . Length = 1
*/
void SingleSpeciesTP::
getPartialMolarEnthalpies(doublereal* hbar) const {
@ -276,8 +291,15 @@ namespace Cantera {
hbar[0] *= _rt;
}
/**
* Get the species partial molar internal energies. Units: J/kmol.
// Get the species partial molar internal energies. Units: J/kmol.
/*
* These are the phase internal energies. \f$ u_k \f$.
*
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param ubar On return, Contains the internal energy of the single species
* and the phase. Units are J / kmol . Length = 1
*/
void SingleSpeciesTP::
getPartialMolarIntEnergies(doublereal* ubar) const {
@ -286,8 +308,15 @@ namespace Cantera {
ubar[0] *= _rt;
}
/**
* Get the species partial molar entropy. Units: J/kmol K.
// Get the species partial molar entropy. Units: J/kmol K.
/*
* This is the phase entropy. \f$ s(T,P) = s_o(T,P) \f$.
*
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param sbar On return, Contains the entropy of the single species
* and the phase. Units are J / kmol / K . Length = 1
*/
void SingleSpeciesTP::
getPartialMolarEntropies(doublereal* sbar) const {
@ -295,16 +324,30 @@ namespace Cantera {
sbar[0] *= GasConstant;
}
/**
* Get the species partial molar Heat Capacities. Units: J/kmol K.
// Get the species partial molar Heat Capacities. Units: J/ kmol K.
/*
* This is the phase heat capacity. \f$ Cp(T,P) = Cp_o(T,P) \f$.
*
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param cpbar On return, Contains the heat capacity of the single species
* and the phase. Units are J / kmol / K . Length = 1
*/
void SingleSpeciesTP::getPartialMolarCp(doublereal* cpbar) const {
getCp_R(cpbar);
cpbar[0] *= GasConstant;
}
/**
* Get the species partial molar volumes. Units: m^3/kmol.
// Get the species partial molar volumes. Units: m^3/kmol.
/*
* This is the phase molar volume. \f$ V(T,P) = V_o(T,P) \f$.
*
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param cpbar On return, Contains the molar volume of the single species
* and the phase. Units are m^3 / kmol. Length = 1
*/
void SingleSpeciesTP::getPartialMolarVolumes(doublereal* vbar) const {
double mw = molecularWeight(0);
@ -317,7 +360,7 @@ namespace Cantera {
* -----
*/
/**
/*
* Get the dimensional Gibbs functions for the standard
* state of the species at the current T and P.
*/
@ -326,14 +369,17 @@ namespace Cantera {
gpure[0] *= GasConstant * temperature();
}
/**
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
// Get the molar volumes of each species in their standard
// states at the current <I>T</I> and <I>P</I> of the solution.
/*
* units = m^3 / kmol
*
* We resolve this function at this level, by assigning
* the molec weight divided by the phase density
* the molecular weight divided by the phase density
*
* @param vbar On output this contains the standard volume of the species
* and phase (m^3/kmol). Vector of length 1
*/
void SingleSpeciesTP::getStandardVolumes(doublereal* vbar) const {
double mw = molecularWeight(0);

114
Cantera/src/thermo/SingleSpeciesTP.h
View file

@ -256,49 +256,47 @@ namespace Cantera {
* standard state functions for species 0
*/
/**
* Get the array of non-dimensional species chemical potentials
* These are partial molar Gibbs free energies.
* \f$ \mu_k / \hat R T \f$.
//! Get the array of non-dimensional species chemical potentials
//! These are partial molar Gibbs free energies.
/*!
* These are the phase, partial molar, and the standard state
* dimensionless chemical potentials.
* \f$ \mu_k / \hat R T \f$.
*
* Units: unitless
*
* This function is resolved here by calling the standard state
* thermo function.
*
* @param mu Output vector of dimensionless chemical potentials.
* Length: m_kk.
* @param murt On return, Contains the chemical potential / RT of the single species
* and the phase. Units are unitless. Length = 1
*/
void getChemPotentials_RT(doublereal* mu) const;
void getChemPotentials_RT(doublereal* murt) const;
/**
* Get the species chemical potentials in the solution
* These are partial molar Gibbs free energies.
* Units: J/kmol.
//! Get the array of chemical potentials
/*!
* These are the phase, partial molar, and the standard state chemical potentials.
* \f$ \mu(T,P) = \mu^0_k(T,P) \f$.
*
* This function is resolved here by calling the standard state
* thermo function.
*
* @param mu Output vector of species chemical
* potentials. Length: m_kk. Units: J/kmol
* @param mu On return, Contains the chemical potential of the single species
* and the phase. Units are J / kmol . Length = 1
*/
void getChemPotentials(doublereal* mu) const;
/**
* Get the species electrochemical potentials. Units: J/kmol.
//! Get the species electrochemical potentials. Units: J/kmol.
/*!
* This method adds a term \f$ Fz_k \phi_k \f$ to
* each chemical potential.
*
* This is resolved here. A single single species phase
* is not allowed to have anything other than a zero
* charge.
* This is resolved here. A single species phase
* is not allowed to have anything other than a zero charge.
*
* @param mu Output vector of species electrochemical
* potentials. Length: m_kk. Units: J/kmol
* @param mu On return, Contains the electrochemical potential of the single species
* and the phase. Units J/kmol . Length = 1
*/
void getElectrochemPotentials(doublereal* mu) const;
//! Get the species partial molar enthalpies. Units: J/kmol.
/*!
* These are the phase enthalpies. \f$ h_k \f$.
*
* This function is resolved here by calling the standard state
* thermo function.
*
@ -307,43 +305,52 @@ namespace Cantera {
*/
void getPartialMolarEnthalpies(doublereal* hbar) const;
//! Get the species partial molar enthalpies. Units: J/kmol.
//! Get the species partial molar internal energies. Units: J/kmol.
/*!
* This function is resolved here by calling the standard state
* thermo function.
* These are the phase internal energies. \f$ u_k \f$.
*
* @param ubar Output vector of speciar partial molar internal energies.
* Length = m_kk. units are J/kmol.
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param ubar On return, Contains the internal energy of the single species
* and the phase. Units are J / kmol . Length = 1
*/
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
//! Get the species partial molar entropies. Units: J/kmol/K.
//! Get the species partial molar entropy. Units: J/kmol K.
/*!
* This function is resolved here by calling the standard state
* thermo function.
* This is the phase entropy. \f$ s(T,P) = s_o(T,P) \f$.
*
* @param sbar Output vector of species partial molar entropies.
* Length = 1. units are J/kmol/K.
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param sbar On return, Contains the entropy of the single species
* and the phase. Units are J / kmol / K . Length = 1
*/
void getPartialMolarEntropies(doublereal* sbar) const;
//! Get the species partial molar heat capacties. Units: J/kmol/K.
//! Get the species partial molar Heat Capacities. Units: J/ kmol /K.
/*!
* This function is resolved here by calling the standard state
* thermo function.
* This is the phase heat capacity. \f$ Cp(T,P) = Cp_o(T,P) \f$.
*
* @param cpbar Output vector of species partial molar heat capacities
* Length = 1. units are J/kmol/K.
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param cpbar On return, Contains the heat capacity of the single species
* and the phase. Units are J / kmol / K . Length = 1
*/
void getPartialMolarCp(doublereal* cpbar) const;
//! Get the species partial molar volumes. Units: m^3/kmol.
/*!
* This function is resolved here by calling the density function.
* This is the phase molar volume. \f$ V(T,P) = V_o(T,P) \f$.
*
* @param vbar Output vector of speciar partial molar volumes.
* Length = 1. units are m^3/kmol.
* This member function is resolved here. A single species phase obtains its
* thermo from the standard state function.
*
* @param vbar On return, Contains the molar volume of the single species
* and the phase. Units are m^3 / kmol. Length = 1
*/
void getPartialMolarVolumes(doublereal* vbar) const;
@ -367,19 +374,18 @@ namespace Cantera {
*/
void getPureGibbs(doublereal* gpure) const;
/**
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
//! Get the molar volumes of each species in their standard
//! states at the current <I>T</I> and <I>P</I> of the solution.
/*!
* units = m^3 / kmol
*
* We resolve this function at this level, by assigning
* the molec weight divided by the phase density
* the molecular weight divided by the phase density
*
* @param vol vector of length one, containing the standard volume
* of the phase.
* @param vbar On output this contains the standard volume of the species
* and phase (m^3/kmol). Vector of length 1
*/
void getStandardVolumes(doublereal *vol) const;
void getStandardVolumes(doublereal *vbar) const;
//@}

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

@ -357,8 +357,8 @@ namespace Cantera {
}
void VPStandardStateTP::setTemperature(doublereal t) {
setState_TP(t, m_Pcurrent);
void VPStandardStateTP::setTemperature(const doublereal temp) {
setState_TP(temp, m_Pcurrent);
updateStandardStateThermo();
}

6
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -282,9 +282,9 @@ namespace Cantera {
* make sense to calculate the standard state without first
* setting T and P.
*
* @param T Temperature (kelvin)
* @param temp Temperature (kelvin)
*/
virtual void setTemperature(const doublereal T);
virtual void setTemperature(const doublereal temp);
//! Set the internally storred pressure (Pa) at constant
@ -296,7 +296,7 @@ namespace Cantera {
*
* @param p input Pressure (Pa)
*/
virtual void setPressure(const doublereal p);
virtual void setPressure(doublereal p);
protected:
/**

22
Cantera/src/thermo/WaterProps.h
View file

@ -164,7 +164,7 @@ namespace Cantera {
*
* units = returns density in kg m-3.
*/
static double density_T(double T, double P, int ifunc);
static doublereal density_T(doublereal T, doublereal P, int ifunc);
//! Bradley-Pitzer equation for the dielectric constant
@ -200,7 +200,7 @@ namespace Cantera {
* value at 25C and 1 atm, relEps = 78.38
*
*/
double relEpsilon(double T, double P_pascal, int ifunc = 0);
doublereal relEpsilon(doublereal T, doublereal P_pascal, int ifunc = 0);
//! ADebye calculates the value of A_Debye as a function
@ -243,7 +243,7 @@ namespace Cantera {
* - ifunc = 3 return pressure first derivative
* .
*
* @return Returns a single double whose meaning depends on ifunc:
* @return Returns a single doublereal whose meaning depends on ifunc:
* - ifunc = 0 return value
* - ifunc = 1 return temperature derivative
* - ifunc = 2 return temperature second derivative
@ -258,7 +258,7 @@ namespace Cantera {
* the Pitzer table p. 99 to 4 significant digits at 25C.
* and 20C. (Aphi = ADebye/3)
*/
double ADebye(double T, double P, int ifunc);
doublereal ADebye(doublereal T, doublereal P, int ifunc);
//! Returns the saturation pressure given the temperature
@ -266,7 +266,7 @@ namespace Cantera {
* @param T temperature (kelvin)
* @return returns the saturation pressure (pascal)
*/
double satPressure(double T);
doublereal satPressure(doublereal T);
//! Returns the density of water
@ -277,14 +277,14 @@ namespace Cantera {
* @param T Temperature (kelvin)
* @param P pressure (pascal)
*/
double density_IAPWS(double T, double P);
doublereal density_IAPWS(doublereal T, doublereal P);
//! Returns the density of water
/*!
* This function uses the internal state of the
* underlying water object
*/
double density_IAPWS() const;
doublereal density_IAPWS() const;
//! returns the coefficient of thermal expansion
@ -292,14 +292,14 @@ namespace Cantera {
* @param T Temperature (kelvin)
* @param P pressure (pascal)
*/
double coeffThermalExp_IAPWS(double T, double P);
doublereal coeffThermalExp_IAPWS(doublereal T, doublereal P);
//! Returns the isothermal compressibility of water
/*!
* @param T temperature in kelvin
* @param P pressure in pascal
*/
double isothermalCompressibility_IAPWS(double T, double P);
doublereal isothermalCompressibility_IAPWS(doublereal T, doublereal P);
//! Returns the viscosity of water at the current conditions
//! (kg/m/s)
@ -316,7 +316,7 @@ namespace Cantera {
* for steam and for water, even near the critical point.
* Pressures above 500 MPa and temperature above 900 C are suspect.
*/
double viscosityWater() const;
doublereal viscosityWater() const;
//! Returns the thermal conductivity of water at the current conditions
//! (W/m/K)
@ -333,7 +333,7 @@ namespace Cantera {
* for steam and for water, even near the critical point.
* Pressures above 500 MPa and temperature above 900 C are suspect.
*/
double thermalConductivityWater() const;
doublereal thermalConductivityWater() const;

6
tools/doc/Cantera.cfg.in
View file

@ -33,6 +33,12 @@ PROJECT_NAME = Cantera
PROJECT_NUMBER = 1.8
# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute)
# base path where the generated documentation will be put.
# If a relative path is entered, it will be relative to the location
# where doxygen was started. If left blank the current directory will be used.
# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute)
# base path where the generated documentation will be put.
# If a relative path is entered, it will be relative to the location