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Added "getParameter" routines to most of the species and phase

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thermo objects.

 Fixed a bug in NasaThermo::update_one() and ShomateThermo::update_one()
 that occurred because m_low_map and m_high_map contained bad
 information. They were maps to fixed pointers, but the location of the
 objects that they referred to changed during vector resizing operations.
This commit is contained in:
Harry Moffat 2004-07-17 00:18:20 +00:00
parent efdfdf83cd
commit 366928ba51
12 changed files with 290 additions and 55 deletions
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6
Cantera/src/ConstDensityThermo.h
View file

@ -170,6 +170,12 @@ namespace Cantera {
setDensity(c[0]);
}
virtual void getParameters(int &n, doublereal * const c) {
double d = density();
c[0] = d;
n = 1;
}
virtual void setParametersFromXML(const XML_Node& eosdata);
protected:

23
Cantera/src/NasaPoly1.h
View file

@ -59,7 +59,7 @@ namespace Cantera {
copy(coeffs, coeffs + 7, m_coeff.begin());
}
virtual ~NasaPoly1(){}
~NasaPoly1(){}
doublereal minTemp() const { return m_lowT;}
doublereal maxTemp() const { return m_highT;}
@ -67,9 +67,12 @@ namespace Cantera {
/**
* Update the properties for this species. 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 computed property values
* should be written. This method updates only one value in each array.
* with a pointer to an array containing the functions of
* temperature needed by this
* parameterization, and three pointers to arrays where the
* computed property values
* should be written. This method updates only one value in
* each array.
*/
void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const {
@ -94,6 +97,18 @@ namespace Cantera {
s_R[m_index] = s;
}
void reportParameters(int &n, doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 7; i++) {
coeffs[i] = m_coeff[i];
}
}
protected:
doublereal m_lowT; // lowest valid temperature

105
Cantera/src/NasaThermo.h
View file

@ -65,7 +65,8 @@ namespace Cantera {
* - c[8] - c[14] coefficients for high T range
*/
virtual void install(int index, int type, const doublereal* c,
doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
doublereal minTemp, doublereal maxTemp,
doublereal refPressure) {
int imid = int(c[0]); // midpoint temp converted to integer
int igrp = m_index[imid]; // has this value been seen before?
@ -77,6 +78,10 @@ namespace Cantera {
m_index[imid] = igrp = static_cast<int>(m_high.size());
m_ngroups++;
}
m_group_map[index] = igrp;
m_posInGroup_map[index] = (int) m_low[igrp-1].size();
doublereal tlow = minTemp;
doublereal tmid = c[0];
doublereal thigh = maxTemp;
@ -92,13 +97,12 @@ namespace Cantera {
pref, chigh.begin()));
m_low[igrp-1].push_back(NasaPoly1(index, tlow, tmid,
pref, clow));
if (tlow > m_tlow_max) m_tlow_max = tlow;
if (thigh < m_thigh_min) m_thigh_min = thigh;
m_tlow.push_back(tlow);
m_thigh.push_back(thigh);
m_p0 = pref;
m_high_map[index] = &m_high[igrp-1].back();
m_low_map[index] = &m_low[igrp-1].back();
}
/**
@ -114,11 +118,17 @@ namespace Cantera {
m_t[4] = 1.0/t;
m_t[5] = log(t);
doublereal tmid = m_low_map[k]->maxTemp();
if (t < tmid)
m_low_map[k]->updateProperties(m_t.begin(), cp_R, h_RT, s_R);
else
m_high_map[k]->updateProperties(m_t.begin(), cp_R, h_RT, s_R);
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const NasaPoly1 *nlow = &(m_low[grp-1].at(pos));
doublereal tmid = nlow->maxTemp();
if (t < tmid) {
nlow->updateProperties(m_t.begin(), cp_R, h_RT, s_R);
} else {
const NasaPoly1 *nhigh = &(m_high[grp-1].at(pos));
nhigh->updateProperties(m_t.begin(), cp_R, h_RT, s_R);
}
}
@ -173,10 +183,53 @@ namespace Cantera {
virtual doublereal refPressure() const {return m_p0;}
/**
* This utility function reports the type of parameterization
* used for the species, index.
*/
virtual int reportType(int index) const { return NASA; }
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the NASA object, there are 15 coefficients.
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) {
type = reportType(index);
if (type == NASA) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
const NasaPoly1 *lowPoly = &(m_low[grp-1].at(pos));
const NasaPoly1 *highPoly = &(m_high[grp-1].at(pos));
doublereal tmid = lowPoly->maxTemp();
c[0] = tmid;
int n;
double ttemp;
lowPoly->reportParameters(n, minTemp, ttemp, refPressure,
c + 1);
if (n != index) {
throw CanteraError(" ", "confused");
}
highPoly->reportParameters(n, ttemp, maxTemp, refPressure,
c + 8);
if (n != index) {
throw CanteraError(" ", "confused");
}
} else {
throw CanteraError(" ", "confused");
}
}
protected:
mutable map<int, NasaPoly1*> m_low_map;
mutable map<int, NasaPoly1*> m_high_map;
// mutable map<int, NasaPoly1*> m_low_map;
// mutable map<int, NasaPoly1*> m_high_map;
vector<vector<NasaPoly1> > m_high;
vector<vector<NasaPoly1> > m_low;
map<int, int> m_index;
@ -189,6 +242,9 @@ namespace Cantera {
int m_ngroups;
mutable vector_fp m_t;
mutable map<int, int> m_group_map;
mutable map<int, int> m_posInGroup_map;
private:
// see SpeciesThermoFactory.cpp for the definition
@ -215,32 +271,3 @@ namespace Cantera {
#endif
// $Log$
// Revision 1.6 2004-07-01 23:47:45 hkmoffa
// static_cast to eliminate VC++ warnings.
//
// Revision 1.5 2004/04/24 12:53:00 dggoodwin
// *** empty log message ***
//
// Revision 1.4 2004/04/23 19:03:22 dggoodwin
// *** empty log message ***
//
// Revision 1.3 2004/04/22 21:44:36 dggoodwin
// *** empty log message ***
//
// Revision 1.2 2003/11/01 04:50:35 dggoodwin
// *** empty log message ***
//
// Revision 1.1.1.1 2003/04/14 17:57:51 dggoodwin
// Initial import.
//
// Revision 1.16 2003/01/13 10:14:32 dgg
// *** empty log message ***
//
//
// Revision 1.3 2001/12/19 03:14:27 dgg
// Added an offset to the high temperature cp constant coefficient so
// that the high and low cp fits agree precisely at Tmid. This is
// necessary to avoid spurious errors that can occur when integrators
// begin at an initial temperature precisely equal to Tmid.
//

1
Cantera/src/PolyThermoMgr.h
View file

@ -76,6 +76,7 @@ namespace Cantera {
virtual doublereal minTemp(int k=-1) const {return m_minTemp;}
virtual doublereal maxTemp(int k=-1) const {return m_maxTemp;}
virtual doublereal refPressure() const {return m_p0;}
virtual int reportType(int index) const { return POLYNOMIAL_4;}
protected:

14
Cantera/src/ShomatePoly.h
View file

@ -50,7 +50,7 @@ namespace Cantera {
copy(coeffs, coeffs + 7, m_coeff.begin());
}
virtual ~ShomatePoly(){}
~ShomatePoly(){}
doublereal minTemp() const { return m_lowT;}
doublereal maxTemp() const { return m_highT;}
@ -87,6 +87,18 @@ namespace Cantera {
s_R[m_index] = 1.e3 * s * tt[5];
}
void reportParameters(int &n, doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 7; i++) {
coeffs[i] = m_coeff[i];
}
}
protected:
doublereal m_lowT, m_highT, m_Pref;

72
Cantera/src/ShomateThermo.h
View file

@ -66,6 +66,8 @@ namespace Cantera {
m_index[imid] = igrp = static_cast<int>(m_high.size());
m_ngroups++;
}
m_group_map[index] = igrp;
m_posInGroup_map[index] = (int) m_low[igrp-1].size();
doublereal tlow = minTemp;
doublereal tmid = c[0];
doublereal thigh = maxTemp;
@ -83,6 +85,33 @@ namespace Cantera {
m_p0 = pref;
}
/**
* update the properties for only one species.
*/
virtual void update_one(int k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
doublereal tt = 1.e-3*t;
m_t[0] = tt;
m_t[1] = tt*tt;
m_t[2] = m_t[1]*tt;
m_t[3] = 1.0/m_t[1];
m_t[4] = log(tt);
m_t[5] = 1.0/GasConstant;
m_t[6] = 1.0/(GasConstant * t);
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const ShomatePoly *nlow = &(m_low[grp-1].at(pos));
doublereal tmid = nlow->maxTemp();
if (t < tmid) {
nlow->updateProperties(m_t.begin(), cp_R, h_RT, s_R);
} else {
const ShomatePoly *nhigh = &(m_high[grp-1].at(pos));
nhigh->updateProperties(m_t.begin(), cp_R, h_RT, s_R);
}
}
virtual void update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
@ -129,8 +158,48 @@ namespace Cantera {
virtual doublereal refPressure() const {return m_p0;}
virtual int reportType(int index) const { return SHOMATE; }
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the NASA object, there are 15 coefficients.
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) {
type = reportType(index);
if (type == NASA) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
const ShomatePoly *lowPoly = &(m_low[grp-1].at(pos));
const ShomatePoly *highPoly = &(m_high[grp-1].at(pos));
doublereal tmid = lowPoly->maxTemp();
c[0] = tmid;
int n;
double ttemp;
lowPoly->reportParameters(n, minTemp, ttemp, refPressure,
c + 1);
if (n != index) {
throw CanteraError(" ", "confused");
}
highPoly->reportParameters(n, ttemp, maxTemp, refPressure,
c + 8);
if (n != index) {
throw CanteraError(" ", "confused");
}
} else {
throw CanteraError(" ", "confused");
}
}
protected:
//mutable map<int, ShomatePoly*> m_low_map;
//mutable map<int, ShomatePoly*> m_high_map;
vector<vector<ShomatePoly> > m_high;
vector<vector<ShomatePoly> > m_low;
map<int, int> m_index;
@ -142,6 +211,9 @@ namespace Cantera {
doublereal m_p0;
int m_ngroups;
mutable vector_fp m_t;
mutable map<int, int> m_group_map;
mutable map<int, int> m_posInGroup_map;
};
}

37
Cantera/src/SimpleThermo.h
View file

@ -1,5 +1,5 @@
/**
*
* $Id$
*/
#ifndef CT_SIMPLETHERMO_H
@ -57,6 +57,15 @@ namespace Cantera {
}
}
virtual void update_one(int k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
doublereal logt = log(t);
doublereal rt = 1.0/t;
cp_R[k] = m_cp0_R[k];
h_RT[k] = rt*(m_h0_R[k] + (t - m_t0[k]) * m_cp0_R[k]);
s_R[k] = m_s0_R[k] + m_cp0_R[k] * (logt - m_logt0[k]);
}
virtual doublereal minTemp(int k=-1) const {
if (k < 0)
return m_tlow_max;
@ -73,6 +82,32 @@ namespace Cantera {
virtual doublereal refPressure() const {return m_p0;}
virtual int reportType(int index) const { return SIMPLE; }
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the SimpleThermo object, there are 4 coefficients.
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) {
type = reportType(index);
if (type == SIMPLE) {
c[0] = m_t0[index];
c[1] = m_h0_R[index] * GasConstant;
c[2] = m_s0_R[index] * GasConstant;
c[3] = m_cp0_R[index] * GasConstant;
minTemp = m_tlow[index];
maxTemp = m_thigh[index];
refPressure = m_p0;
}
}
protected:
map<int, int> m_index;

26
Cantera/src/SpeciesThermo.h
View file

@ -84,7 +84,9 @@ namespace Cantera {
virtual void update_one(int k, doublereal T,
doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const {}
doublereal* s_R) const {
update(T, cp_R, h_RT, s_R);
}
/**
* Minimum temperature. If no argument is supplied, this
@ -109,13 +111,25 @@ namespace Cantera {
* for the same standard-state pressure.
*/
virtual doublereal refPressure() const =0;
/**
* This utility function reports the type of parameterization
* used for the species, index.
*/
virtual int reportType(int index) const = 0;
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure)=0;
};
}
#endif

45
Cantera/src/SpeciesThermoMgr.h
View file

@ -16,6 +16,8 @@
#include "ctexceptions.h"
#include "stringUtils.h"
#include "SpeciesThermo.h"
#include <map>
using namespace std;
namespace Cantera {
@ -111,12 +113,15 @@ namespace Cantera {
virtual void install(int sp, int type, const doublereal* c,
doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
if (type == m_thermo1.ID)
if (type == m_thermo1.ID) {
m_thermo1.install(sp, 0, c, minTemp, maxTemp, refPressure);
else if (type == m_thermo2.ID)
speciesToType[sp] = m_thermo1.ID;
} else if (type == m_thermo2.ID) {
m_thermo2.install(sp, 0, c, minTemp, maxTemp, refPressure);
else
speciesToType[sp] = m_thermo2.ID;
} else {
throw UnknownSpeciesThermo("SpeciesThermoDuo:install",type);
}
}
virtual void update(doublereal t, doublereal* cp_R,
@ -141,10 +146,37 @@ namespace Cantera {
return m_thermo1.refPressure();
}
virtual int reportType(int k) const {
map<int, int>::const_iterator p = speciesToType.find(k);
if (p != speciesToType.end()) {
const int type = p->second;
return type;
}
return -1;
}
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) {
int ctype = reportType(index);
if (ctype == m_thermo1.ID) {
m_thermo1.reportParams(index, type, c, minTemp, maxTemp,
refPressure);
} else if (ctype == m_thermo1.ID) {
m_thermo2.reportParams(index, type, c, minTemp, maxTemp,
refPressure);
} else {
throw CanteraError(" ", "confused");
}
}
private:
T1 m_thermo1;
T2 m_thermo2;
map<int, int> speciesToType;
};
@ -200,6 +232,13 @@ namespace Cantera {
return m_pref;
}
virtual int reportType(int k) const {
return m_thermo[k]->reportType(k);
}
private:
vector<T> m_thermo;
doublereal m_pref;

10
Cantera/src/StoichSubstance.cpp
View file

@ -44,6 +44,16 @@ namespace Cantera {
}
}
void StoichSubstance::setParameters(int n, double * c) {
double rho = c[0];
setDensity(rho);
}
void StoichSubstance::getParameters(int &n, double * const c) {
double rho = density();
c[0] = rho;
}
void StoichSubstance::setParametersFromXML(const XML_Node& eosdata) {
eosdata.require("model","StoichSubstance");
doublereal rho = getFloat(eosdata, "density", "-");

5
Cantera/src/StoichSubstance.h
View file

@ -189,7 +189,10 @@ namespace Cantera {
virtual void initThermo();
virtual void setParametersFromXML(const XML_Node& eosdata);
virtual void setParameters(int n, double *c);
virtual void getParameters(int &n, double * const c);
virtual void setParametersFromXML(const XML_Node& eosdata);
protected:

1
Cantera/src/ThermoPhase.h
View file

@ -519,6 +519,7 @@ namespace Cantera {
* @param c array of \i n coefficients
*/
virtual void setParameters(int n, doublereal* c) {}
virtual void getParameters(int &n, doublereal * const c) {}
virtual void setParametersFromXML(const XML_Node& eosdata) {}
virtual void setStateFromXML(const XML_Node& state);