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SpeciesThermoFactory.cpp
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1/**
2 * @file SpeciesThermoFactory.cpp
3 * Definitions for factory functions to build instances of classes that
4 * manage the standard-state thermodynamic properties of a set of species
5 * (see @ref spthermo);
6 */
7
8// This file is part of Cantera. See License.txt in the top-level directory or
9// at https://cantera.org/license.txt for license and copyright information.
10
11#include "cantera/thermo/SpeciesThermoFactory.h"
12#include "cantera/thermo/MultiSpeciesThermo.h"
13#include "cantera/thermo/Mu0Poly.h"
14#include "cantera/thermo/Nasa9PolyMultiTempRegion.h"
15#include "cantera/thermo/Nasa9Poly1.h"
16#include "cantera/thermo/NasaPoly2.h"
17#include "cantera/thermo/ShomatePoly.h"
18#include "cantera/thermo/ConstCpPoly.h"
19#include "cantera/thermo/speciesThermoTypes.h"
20#include "cantera/thermo/VPStandardStateTP.h"
21#include "cantera/base/stringUtils.h"
22#include "cantera/base/Units.h"
23
24 namespace Cantera
25{
26
27 SpeciesThermoInterpType* newSpeciesThermoInterpType(int type, double tlow,
28 double thigh, double pref, const double* coeffs)
29{
30 switch (type) {
31 case NASA1:
32 return new NasaPoly1(tlow, thigh, pref, coeffs);
33 case SHOMATE1:
34 return new ShomatePoly(tlow, thigh, pref, coeffs);
35 case CONSTANT_CP:
36 case SIMPLE:
37 return new ConstCpPoly(tlow, thigh, pref, coeffs);
38 case MU0_INTERP:
39 return new Mu0Poly(tlow, thigh, pref, coeffs);
40 case SHOMATE2:
41 return new ShomatePoly2(tlow, thigh, pref, coeffs);
42 case NASA2:
43 return new NasaPoly2(tlow, thigh, pref, coeffs);
44 case NASA9MULTITEMP:
45 return new Nasa9PolyMultiTempRegion(tlow, thigh, pref, coeffs);
46 default:
47 throw CanteraError("newSpeciesThermoInterpType",
48 "Unknown species thermo type: {}.", type);
49 }
50}
51
52 SpeciesThermoInterpType* newSpeciesThermoInterpType(const string& stype,
53 double tlow, double thigh, double pref, const double* coeffs)
54{
55 int itype = -1;
56 string type = toLowerCopy(stype);
57 if (type == "nasa2" || type == "nasa") {
58 itype = NASA2; // two-region 7-coefficient NASA polynomials
59 } else if (type == "const_cp" || type == "simple") {
60 itype = CONSTANT_CP;
61 } else if (type == "shomate" || type == "shomate1") {
62 itype = SHOMATE1; // single-region Shomate polynomial
63 } else if (type == "shomate2") {
64 itype = SHOMATE2; // two-region Shomate polynomials
65 } else if (type == "nasa1") {
66 itype = NASA1; // single-region, 7-coefficient NASA polynomial
67 } else if (type == "nasa9") {
68 itype = NASA9; // single-region, 9-coefficient NASA polynomial
69 } else if (type == "nasa9multi") {
70 itype = NASA9MULTITEMP; // multi-region, 9-coefficient NASA polynomials
71 } else if (type == "mu0") {
72 itype = MU0_INTERP;
73 } else {
74 throw CanteraError("newSpeciesThermoInterpType",
75 "Unknown species thermo type: '" + stype + "'.");
76 }
77 return newSpeciesThermoInterpType(itype, tlow, thigh, pref, coeffs);
78}
79
80 void setupSpeciesThermo(SpeciesThermoInterpType& thermo,
81 const AnyMap& node)
82{
83 double Pref = node.convert("reference-pressure", "Pa", OneAtm);
84 thermo.setRefPressure(Pref);
85 thermo.input() = node;
86}
87
88 void setupNasaPoly(NasaPoly2& thermo, const AnyMap& node)
89{
90 setupSpeciesThermo(thermo, node);
91 vector<double> Tranges = node.convertVector("temperature-ranges", "K", 2, 3);
92 const auto& data = node["data"].asVector<vector<double>>(Tranges.size()-1);
93 for (const auto& poly : data) {
94 if (poly.size() != 7) {
95 throw CanteraError("setupNasaPoly", "Wrong number of coefficients "
96 "for NASA polynomial. Expected 7, but got {}", poly.size());
97 }
98 }
99 thermo.setMinTemp(Tranges.front());
100 thermo.setMaxTemp(Tranges.back());
101 if (Tranges.size() == 3) { // standard 2 temperature range polynomial
102 thermo.setParameters(Tranges[1], data[0], data[1]);
103 } else { // Repeat data for single temperature range for both ranges
104 thermo.setParameters(Tranges[1], data[0], data[0]);
105 }
106}
107
108 void setupShomatePoly(ShomatePoly2& thermo, const AnyMap& node)
109{
110 setupSpeciesThermo(thermo, node);
111 vector<double> Tranges = node.convertVector("temperature-ranges", "K", 2, 3);
112 const auto& data = node["data"].asVector<vector<double>>(Tranges.size()-1);
113 for (const auto& poly : data) {
114 if (poly.size() != 7) {
115 throw CanteraError("setupShomatePoly", "Wrong number of coefficients "
116 "for Shomate polynomial. Expected 7, but got {}", poly.size());
117 }
118 }
119 thermo.setMinTemp(Tranges.front());
120 thermo.setMaxTemp(Tranges.back());
121 if (Tranges.size() == 3) { // standard 2 temperature range polynomial
122 thermo.setParameters(Tranges[1], data[0], data[1]);
123 } else { // Repeat data for single temperature range for both ranges
124 thermo.setParameters(Tranges[1], data[0], data[0]);
125 }
126}
127
128 void setupConstCp(ConstCpPoly& thermo, const AnyMap& node)
129{
130 setupSpeciesThermo(thermo, node);
131 if (node.hasKey("T-min")) {
132 thermo.setMinTemp(node.convert("T-min", "K"));
133 }
134 if (node.hasKey("T-max")) {
135 thermo.setMaxTemp(node.convert("T-max", "K"));
136 }
137 double T0 = node.convert("T0", "K", 298.15);
138 double h0 = node.convert("h0", "J/kmol", 0.0);
139 double s0 = node.convert("s0", "J/kmol/K", 0.0);
140 double cp0 = node.convert("cp0", "J/kmol/K", 0.0);
141 thermo.setParameters(T0, h0, s0, cp0);
142}
143
144 void setupNasa9Poly(Nasa9PolyMultiTempRegion& thermo, const AnyMap& node)
145{
146 setupSpeciesThermo(thermo, node);
147 vector<double> Tranges = node.convertVector("temperature-ranges", "K", 2, 999);
148 const auto& data = node["data"].asVector<vector<double>>(Tranges.size()-1);
149 map<double, vector<double>> regions;
150 for (size_t i = 0; i < data.size(); i++) {
151 if (data[i].size() != 9) {
152 throw CanteraError("setupNasa9Poly", "Wrong number of coefficients "
153 "for NASA9 polynomial. Expected 9, but got {}", data[i].size());
154 }
155 regions[Tranges[i]] = data[i];
156 }
157 thermo.setMinTemp(Tranges.front());
158 thermo.setMaxTemp(Tranges.back());
159 thermo.setParameters(regions);
160}
161
162
163 void setupMu0(Mu0Poly& thermo, const AnyMap& node)
164{
165 setupSpeciesThermo(thermo, node);
166 if (node.hasKey("T-min")) {
167 thermo.setMinTemp(node.convert("T-min", "K"));
168 }
169 if (node.hasKey("T-max")) {
170 thermo.setMaxTemp(node.convert("T-max", "K"));
171 }
172 bool dimensionless = node.getBool("dimensionless", false);
173 double h0 = node.convert("h0", "J/kmol", 0.0);
174 map<double, double> T_mu;
175 for (const auto& [T_str, mu] : node["data"]) {
176 double T = node.units().convertTo(fpValueCheck(T_str), "K");
177 if (dimensionless) {
178 T_mu[T] = mu.asDouble() * GasConstant * T;
179 } else {
180 T_mu[T] = node.units().convert(mu, "J/kmol");
181 }
182 }
183 thermo.setParameters(h0, T_mu);
184}
185
186unique_ptr<SpeciesThermoInterpType> newSpeciesThermo(const AnyMap& node)
187{
188 string model = node["model"].asString();
189 if (model == "NASA7") {
190 auto thermo = make_unique<NasaPoly2>();
191 setupNasaPoly(*thermo, node);
192 return thermo;
193 } else if (model == "Shomate") {
194 auto thermo = make_unique<ShomatePoly2>();
195 setupShomatePoly(*thermo, node);
196 return thermo;
197 } else if (model == "NASA9") {
198 auto thermo = make_unique<Nasa9PolyMultiTempRegion>();
199 setupNasa9Poly(*thermo, node);
200 return thermo;
201 } else if (model == "constant-cp") {
202 auto thermo = make_unique<ConstCpPoly>();
203 setupConstCp(*thermo, node);
204 return thermo;
205 } else if (model == "piecewise-Gibbs") {
206 auto thermo = make_unique<Mu0Poly>();
207 setupMu0(*thermo, node);
208 return thermo;
209 } else {
210 throw CanteraError("newSpeciesThermo",
211 "Unknown thermo model '{}'", model);
212 }
213}
214
215}
ConstCpPoly.h
Headers for the SpeciesThermoInterpType object that employs a constant heat capacity assumption (see ...
Mu0Poly.h
Header for a single-species standard state object derived from SpeciesThermoInterpType based on a pie...
MultiSpeciesThermo.h
Header for a general species thermodynamic property manager for a phase (see MultiSpeciesThermo).
Nasa9Poly1.h
Header for a single-species standard state object derived from SpeciesThermoInterpType based on the N...
Nasa9PolyMultiTempRegion.h
Header for a single-species standard state object derived from SpeciesThermoInterpType based on the N...
NasaPoly2.h
Header for a single-species standard state object derived from SpeciesThermoInterpType based on the N...
ShomatePoly.h
Header for a single-species standard state object derived from SpeciesThermoInterpType based on the S...
SpeciesThermoFactory.h
Header for factory functions to build instances of classes that manage the standard-state thermodynam...
Units.h
Header for unit conversion utilities, which are used to translate user input from input files (See In...
VPStandardStateTP.h
Header file for a derived class of ThermoPhase that handles variable pressure standard state methods ...
Cantera::AnyMap
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Cantera::CanteraError
Base class for exceptions thrown by Cantera classes.
Definition ctexceptions.h:66
Cantera::ConstCpPoly
A constant-heat capacity species thermodynamic property manager class.
Definition ConstCpPoly.h:45
Cantera::Mu0Poly
The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant ...
Definition Mu0Poly.h:74
Cantera::Nasa9PolyMultiTempRegion
The NASA 9 polynomial parameterization for a single species encompassing multiple temperature regions...
Definition Nasa9PolyMultiTempRegion.h:37
Cantera::NasaPoly1
The NASA polynomial parameterization for one temperature range.
Definition NasaPoly1.h:48
Cantera::NasaPoly2
The NASA polynomial parameterization for two temperature ranges.
Definition NasaPoly2.h:49
Cantera::ShomatePoly2
The Shomate polynomial parameterization for two temperature ranges for one species.
Definition ShomatePoly.h:233
Cantera::ShomatePoly
The Shomate polynomial parameterization for one temperature range for one species.
Definition ShomatePoly.h:59
Cantera::SpeciesThermoInterpType
Abstract Base class for the thermodynamic manager for an individual species' reference state.
Definition SpeciesThermoInterpType.h:113
Cantera::fpValueCheck
double fpValueCheck(const string &val)
Translate a string into one double value, with error checking.
Definition stringUtils.cpp:130
Cantera::toLowerCopy
string toLowerCopy(const string &input)
Convert to lower case.
Definition stringUtils.cpp:219
Cantera::OneAtm
const double OneAtm
One atmosphere [Pa].
Definition ct_defs.h:96
Cantera::GasConstant
const double GasConstant
Universal Gas Constant [J/kmol/K].
Definition ct_defs.h:120
Cantera
Namespace for the Cantera kernel.
Definition AnyMap.cpp:564
Cantera::newSpeciesThermo
unique_ptr< SpeciesThermoInterpType > newSpeciesThermo(const AnyMap &node)
Create a new SpeciesThermoInterpType object using the specified parameters.
Definition SpeciesThermoFactory.cpp:186
Cantera::newSpeciesThermoInterpType
SpeciesThermoInterpType * newSpeciesThermoInterpType(int type, double tlow, double thigh, double pref, const double *coeffs)
Create a new SpeciesThermoInterpType object given a corresponding constant.
Definition SpeciesThermoFactory.cpp:27
speciesThermoTypes.h
Contains const definitions for types of species reference-state thermodynamics managers (see Species ...
NASA1
#define NASA1
7 coefficient NASA Polynomials This is implemented in the class NasaPoly1 in NasaPoly1....
Definition speciesThermoTypes.h:50
CONSTANT_CP
#define CONSTANT_CP
Constant Cp.
Definition speciesThermoTypes.h:13
MU0_INTERP
#define MU0_INTERP
piecewise interpolation of mu0.
Definition speciesThermoTypes.h:41
SHOMATE1
#define SHOMATE1
one region of Shomate Polynomials used in NIST database This is implemented in the NIST database.
Definition speciesThermoTypes.h:46
NASA9MULTITEMP
#define NASA9MULTITEMP
9 coefficient NASA Polynomials in multiple temperature regions This is implemented in the class Nasa9...
Definition speciesThermoTypes.h:58
NASA9
#define NASA9
9 coefficient NASA Polynomials This is implemented in the class Nasa9Poly1 in Nasa9Poly1....
Definition speciesThermoTypes.h:54
SHOMATE2
#define SHOMATE2
Two regions of Shomate Polynomials.
Definition speciesThermoTypes.h:30
SIMPLE
#define SIMPLE
Constant Cp thermo.
Definition speciesThermoTypes.h:37
NASA2
#define NASA2
Two regions of 7 coefficient NASA Polynomials This is implemented in the class NasaPoly2 in NasaPoly2...
Definition speciesThermoTypes.h:24
stringUtils.h
Contains declarations for string manipulation functions within Cantera.