Cantera  2.5.1
MultiSpeciesThermo.cpp
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1 /**
2  * @file MultiSpeciesThermo.cpp
3  * Declarations for a thermodynamic property manager for multiple species
4  * in a phase (see \ref spthermo and
5  * \link Cantera::MultiSpeciesThermo MultiSpeciesThermo\endlink).
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 
14 #include "cantera/base/utilities.h"
16 
17 namespace Cantera
18 {
20  m_tlow_max(0.0),
21  m_thigh_min(1.0E30),
22  m_p0(OneAtm)
23 {
24 }
25 
27  shared_ptr<SpeciesThermoInterpType> stit_ptr)
28 {
29  if (!stit_ptr) {
30  throw CanteraError("MultiSpeciesThermo::install_STIT",
31  "null pointer");
32  }
33  AssertThrowMsg(m_speciesLoc.find(index) == m_speciesLoc.end(),
34  "MultiSpeciesThermo::install_STIT",
35  "Index position isn't null, duplication of assignment: {}", index);
36  int type = stit_ptr->reportType();
37  m_speciesLoc[index] = {type, m_sp[type].size()};
38  m_sp[type].emplace_back(index, stit_ptr);
39  if (m_sp[type].size() == 1) {
40  m_tpoly[type].resize(stit_ptr->temperaturePolySize());
41  }
42 
43  // Calculate max and min T
44  m_tlow_max = std::max(stit_ptr->minTemp(), m_tlow_max);
45  m_thigh_min = std::min(stit_ptr->maxTemp(), m_thigh_min);
46  markInstalled(index);
47 }
48 
50  shared_ptr<SpeciesThermoInterpType> spthermo)
51 {
52  if (!spthermo) {
53  throw CanteraError("MultiSpeciesThermo::modifySpecies",
54  "null pointer");
55  }
56  if (m_speciesLoc.find(index) == m_speciesLoc.end()) {
57  throw CanteraError("MultiSpeciesThermo::modifySpecies",
58  "Species with this index not previously added: {}",
59  index);
60  }
61  int type = spthermo->reportType();
62  if (m_speciesLoc[index].first != type) {
63  throw CanteraError("MultiSpeciesThermo::modifySpecies",
64  "Type of parameterization changed: {} != {}", type,
65  m_speciesLoc[index].first);
66  }
67  if (spthermo->minTemp() > m_tlow_max) {
68  throw CanteraError("MultiSpeciesThermo::modifySpecies",
69  "Cannot increase minimum temperature for phase from {} to {}",
70  m_tlow_max, spthermo->minTemp());
71  }
72  if (spthermo->maxTemp() < m_thigh_min) {
73  throw CanteraError("MultiSpeciesThermo::modifySpecies",
74  "Cannot increase minimum temperature for phase from {} to {}",
75  m_thigh_min, spthermo->maxTemp());
76  }
77 
78  m_sp[type][m_speciesLoc[index].second] = {index, spthermo};
79 }
80 
81 void MultiSpeciesThermo::update_single(size_t k, double t, double* cp_R,
82  double* h_RT, double* s_R) const
83 {
84  const SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
85  if (sp_ptr) {
86  sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
87  }
88 }
89 
90 void MultiSpeciesThermo::update(doublereal t, doublereal* cp_R,
91  doublereal* h_RT, doublereal* s_R) const
92 {
93  auto iter = m_sp.begin();
94  auto jter = m_tpoly.begin();
95  for (; iter != m_sp.end(); iter++, jter++) {
96  const std::vector<index_STIT>& species = iter->second;
97  double* tpoly = &jter->second[0];
98  species[0].second->updateTemperaturePoly(t, tpoly);
99  for (size_t k = 0; k < species.size(); k++) {
100  size_t i = species[k].first;
101  species[k].second->updateProperties(tpoly, cp_R+i, h_RT+i, s_R+i);
102  }
103  }
104 }
105 
106 int MultiSpeciesThermo::reportType(size_t index) const
107 {
108  const SpeciesThermoInterpType* sp = provideSTIT(index);
109  if (sp) {
110  return sp->reportType();
111  }
112  return -1;
113 }
114 
115 void MultiSpeciesThermo::reportParams(size_t index, int& type,
116  doublereal* const c, doublereal& minTemp_, doublereal& maxTemp_,
117  doublereal& refPressure_) const
118 {
119  const SpeciesThermoInterpType* sp = provideSTIT(index);
120  size_t n;
121  if (sp) {
122  sp->reportParameters(n, type, minTemp_, maxTemp_,
123  refPressure_, c);
124  } else {
125  type = -1;
126  }
127 }
128 
129 doublereal MultiSpeciesThermo::minTemp(size_t k) const
130 {
131  if (k != npos) {
132  const SpeciesThermoInterpType* sp = provideSTIT(k);
133  if (sp) {
134  return sp->minTemp();
135  }
136  }
137  return m_tlow_max;
138 }
139 
140 doublereal MultiSpeciesThermo::maxTemp(size_t k) const
141 {
142  if (k != npos) {
143  const SpeciesThermoInterpType* sp = provideSTIT(k);
144  if (sp) {
145  return sp->maxTemp();
146  }
147  }
148  return m_thigh_min;
149 }
150 
151 doublereal MultiSpeciesThermo::refPressure(size_t k) const
152 {
153  if (k != npos) {
154  const SpeciesThermoInterpType* sp = provideSTIT(k);
155  if (sp) {
156  return sp->refPressure();
157  }
158  }
159  return m_p0;
160 }
161 
163 {
164  try {
165  const std::pair<int, size_t>& loc = m_speciesLoc.at(k);
166  return m_sp.at(loc.first)[loc.second].second.get();
167  } catch (std::out_of_range&) {
168  return 0;
169  }
170 }
171 
173 {
174  try {
175  const std::pair<int, size_t>& loc = m_speciesLoc.at(k);
176  return m_sp.at(loc.first)[loc.second].second.get();
177  } catch (std::out_of_range&) {
178  return 0;
179  }
180 }
181 
182 doublereal MultiSpeciesThermo::reportOneHf298(const size_t k) const
183 {
184  const SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
185  doublereal h = -1.0;
186  if (sp_ptr) {
187  h = sp_ptr->reportHf298(0);
188  }
189  return h;
190 }
191 
192 void MultiSpeciesThermo::modifyOneHf298(const size_t k, const doublereal Hf298New)
193 {
195  if (sp_ptr) {
196  sp_ptr->modifyOneHf298(k, Hf298New);
197  }
198 }
199 
200 void MultiSpeciesThermo::resetHf298(const size_t k)
201 {
203  if (sp_ptr) {
204  sp_ptr->resetHf298();
205  }
206 }
207 
208 bool MultiSpeciesThermo::ready(size_t nSpecies) {
209  if (m_installed.size() < nSpecies) {
210  return false;
211  }
212  for (size_t k = 0; k < nSpecies; k++) {
213  if (!m_installed[k]) {
214  return false;
215  }
216  }
217  return true;
218 }
219 
221  if (k >= m_installed.size()) {
222  m_installed.resize(k+1, false);
223  }
224  m_installed[k] = true;
225 }
226 
227 }
Cantera::MultiSpeciesThermo::m_installed
std::vector< bool > m_installed
indicates if data for species has been installed
Definition: MultiSpeciesThermo.h:232
Cantera::MultiSpeciesThermo::update_single
virtual void update_single(size_t k, double T, double *cp_R, double *h_RT, double *s_R) const
Like update_one, but without applying offsets to the output pointers.
Definition: MultiSpeciesThermo.cpp:81
Cantera::SpeciesThermoInterpType::modifyOneHf298
virtual void modifyOneHf298(const size_t k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
Definition: SpeciesThermoInterpType.cpp:60
Cantera::MultiSpeciesThermo::m_tpoly
tpoly_map m_tpoly
Temperature polynomials for each thermo parameterization.
Definition: MultiSpeciesThermo.h:215
Cantera::SpeciesThermoInterpType::maxTemp
virtual doublereal maxTemp() const
Returns the maximum temperature that the thermo parameterization is valid.
Definition: SpeciesThermoInterpType.h:139
Cantera::MultiSpeciesThermo::MultiSpeciesThermo
MultiSpeciesThermo()
Constructor.
Definition: MultiSpeciesThermo.cpp:19
Cantera::MultiSpeciesThermo::ready
bool ready(size_t nSpecies)
Check if data for all species (0 through nSpecies-1) has been installed.
Definition: MultiSpeciesThermo.cpp:208
AssertThrowMsg
#define AssertThrowMsg(expr, procedure,...)
Assertion must be true or an error is thrown.
Definition: ctexceptions.h:265
Cantera::MultiSpeciesThermo::resetHf298
virtual void resetHf298(const size_t k)
Restore the original heat of formation of one or more species.
Definition: MultiSpeciesThermo.cpp:200
Cantera::MultiSpeciesThermo::refPressure
virtual doublereal refPressure(size_t k=npos) const
The reference-state pressure for species k.
Definition: MultiSpeciesThermo.cpp:151
Cantera::MultiSpeciesThermo::reportParams
virtual void reportParams(size_t index, int &type, doublereal *const c, doublereal &minTemp, doublereal &maxTemp, doublereal &refPressure) const
This utility function reports back the type of parameterization and all of the parameters for the spe...
Definition: MultiSpeciesThermo.cpp:115
Cantera::SpeciesThermoInterpType::minTemp
virtual doublereal minTemp() const
Returns the minimum temperature that the thermo parameterization is valid.
Definition: SpeciesThermoInterpType.h:128
Cantera::MultiSpeciesThermo::modifySpecies
virtual void modifySpecies(size_t index, shared_ptr< SpeciesThermoInterpType > spec)
Modify the species thermodynamic property parameterization for a species.
Definition: MultiSpeciesThermo.cpp:49
Cantera::MultiSpeciesThermo::update
virtual void update(doublereal T, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
Compute the reference-state properties for all species.
Definition: MultiSpeciesThermo.cpp:90
Cantera::MultiSpeciesThermo::modifyOneHf298
virtual void modifyOneHf298(const size_t k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J ...
Definition: MultiSpeciesThermo.cpp:192
Cantera::SpeciesThermoInterpType
Abstract Base class for the thermodynamic manager for an individual species' reference state.
Definition: SpeciesThermoInterpType.h:113
Cantera::SpeciesThermoInterpType::reportParameters
virtual void reportParameters(size_t &index, int &type, doublereal &minTemp, doublereal &maxTemp, doublereal &refPressure, doublereal *const coeffs) const
This utility function returns the type of parameterization and all of the parameters for the species.
Definition: SpeciesThermoInterpType.cpp:48
Cantera::MultiSpeciesThermo::markInstalled
void markInstalled(size_t k)
Mark species k as having its thermodynamic data installed.
Definition: MultiSpeciesThermo.cpp:220
Cantera::SpeciesThermoInterpType::updatePropertiesTemp
virtual void updatePropertiesTemp(const doublereal temp, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
Compute the reference-state property of one species.
Definition: SpeciesThermoInterpType.cpp:37
Cantera::MultiSpeciesThermo::m_speciesLoc
std::map< size_t, std::pair< int, size_t > > m_speciesLoc
Map from species index to location within m_sp, such that m_sp[m_speciesLoc[k].first][m_speciesLoc[k]...
Definition: MultiSpeciesThermo.h:220
SpeciesThermoFactory.h
Cantera::MultiSpeciesThermo::m_tlow_max
doublereal m_tlow_max
Maximum value of the lowest temperature.
Definition: MultiSpeciesThermo.h:223
MultiSpeciesThermo.h
Cantera::MultiSpeciesThermo::m_p0
doublereal m_p0
reference pressure (Pa)
Definition: MultiSpeciesThermo.h:229
Cantera::MultiSpeciesThermo::m_sp
STIT_map m_sp
This is the main data structure, which contains the SpeciesThermoInterpType objects,...
Definition: MultiSpeciesThermo.h:212
Cantera::MultiSpeciesThermo::m_thigh_min
doublereal m_thigh_min
Minimum value of the highest temperature.
Definition: MultiSpeciesThermo.h:226
Cantera::SpeciesThermoInterpType::reportHf298
virtual doublereal reportHf298(doublereal *const h298=0) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
Definition: SpeciesThermoInterpType.cpp:55
Cantera::MultiSpeciesThermo::reportType
virtual int reportType(size_t index) const
This utility function reports the type of parameterization used for the species with index number ind...
Definition: MultiSpeciesThermo.cpp:106
Cantera::OneAtm
const double OneAtm
One atmosphere [Pa].
Definition: ct_defs.h:78
utilities.h
Cantera::SpeciesThermoInterpType::reportType
virtual int reportType() const
Returns an integer representing the type of parameterization.
Definition: SpeciesThermoInterpType.h:163
stringUtils.h
Cantera::MultiSpeciesThermo::minTemp
virtual doublereal minTemp(size_t k=npos) const
Minimum temperature.
Definition: MultiSpeciesThermo.cpp:129
Cantera::MultiSpeciesThermo::provideSTIT
SpeciesThermoInterpType * provideSTIT(size_t k)
Provide the SpeciesThermoInterpType object.
Definition: MultiSpeciesThermo.cpp:162
Cantera::SpeciesThermoInterpType::resetHf298
virtual void resetHf298()
Restore the original heat of formation for this species.
Definition: SpeciesThermoInterpType.h:263
Cantera::SpeciesThermoInterpType::refPressure
virtual doublereal refPressure() const
Returns the reference pressure (Pa)
Definition: SpeciesThermoInterpType.h:149
Cantera::CanteraError
Base class for exceptions thrown by Cantera classes.
Definition: ctexceptions.h:60
Cantera::npos
const size_t npos
index returned by functions to indicate "no position"
Definition: ct_defs.h:188
ctexceptions.h
Cantera
Namespace for the Cantera kernel.
Definition: AnyMap.cpp:263
Cantera::MultiSpeciesThermo::install_STIT
virtual void install_STIT(size_t index, shared_ptr< SpeciesThermoInterpType > stit)
Install a new species thermodynamic property parameterization for one species.
Definition: MultiSpeciesThermo.cpp:26
Cantera::MultiSpeciesThermo::reportOneHf298
virtual doublereal reportOneHf298(const size_t k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
Definition: MultiSpeciesThermo.cpp:182
Cantera::MultiSpeciesThermo::maxTemp
virtual doublereal maxTemp(size_t k=npos) const
Maximum temperature.
Definition: MultiSpeciesThermo.cpp:140