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Move method implementations out of CoverageDependentSurfPhase.h
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@speth @ischoegl
speth authored and ischoegl committed Aug 9, 2023
1 parent 460d011 commit 5739aee
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Showing 2 changed files with 103 additions and 95 deletions.
99 changes: 4 additions & 95 deletions include/cantera/thermo/CoverageDependentSurfPhase.h
View file
Expand Up @@ -137,36 +137,8 @@ class CoverageDependentSurfPhase : public SurfPhase
* a target species
* @param dep_map map of coverage-dependency parameters
*/
PolynomialDependency(size_t k, size_t j, const AnyMap& dep_map):
k(k),
j(j),
enthalpy_coeffs({0.0, 0.0, 0.0, 0.0, 0.0}),
entropy_coeffs({0.0, 0.0, 0.0, 0.0, 0.0}),
isLinear(false)
{
// For linear model
if (dep_map["model"] == "linear") {
if (dep_map.hasKey("enthalpy")) {
enthalpy_coeffs[1] = dep_map.convert("enthalpy", "J/kmol");
}
if (dep_map.hasKey("entropy")) {
entropy_coeffs[1] = dep_map.convert("entropy", "J/kmol/K");
}
isLinear = true;
// For polynomial(4th) model
} else if (dep_map["model"] == "polynomial") {
if (dep_map.hasKey("enthalpy-coefficients")) {
enthalpy_coeffs = dep_map.convertVector(
"enthalpy-coefficients", "J/kmol");
enthalpy_coeffs.insert(enthalpy_coeffs.begin(), 0.0);
}
if (dep_map.hasKey("entropy-coefficients")) {
entropy_coeffs = dep_map.convertVector(
"entropy-coefficients", "J/kmol/K");
entropy_coeffs.insert(entropy_coeffs.begin(), 0.0);
}
}
}
PolynomialDependency(size_t k, size_t j, const AnyMap& dep_map);

//! index of a target species whose enthalpy and entropy is calculated
size_t k;
//! index of a species whose coverage affects enthalpy and entropy of
Expand Down Expand Up @@ -199,71 +171,8 @@ class CoverageDependentSurfPhase : public SurfPhase
* @param node species node of a target species
*/
InterpolativeDependency(size_t k, size_t j,
const AnyMap& dep_map, const AnyBase& node):
k(k),
j(j),
enthalpy_map({{0.0, 0.0}, {1.0, 0.0}}),
entropy_map({{0.0, 0.0}, {1.0, 0.0}}),
isPiecewise(false)
{
// For piecewise-linear model
// Piecewise-linear model coefficients are converted into
// a map <coverages: values>
if (dep_map["model"] == "piecewise-linear") {
if (dep_map.hasKey("enthalpy-low") ||
dep_map.hasKey("enthalpy-change") ||
dep_map.hasKey("enthalpy-high")) {
auto cov_change = dep_map["enthalpy-change"].as<double>();
enthalpy_map[cov_change] =
dep_map.convert("enthalpy-low", "J/kmol") * cov_change;
enthalpy_map[1.0] = (1.0 - cov_change)
* dep_map.convert("enthalpy-high", "J/kmol")
+ enthalpy_map[cov_change];
}
if (dep_map.hasKey("entropy-low") ||
dep_map.hasKey("entropy-change") ||
dep_map.hasKey("entropy-high")) {
auto cov_change = dep_map["entropy-change"].as<double>();
entropy_map[cov_change] =
dep_map.convert("entropy-low", "J/kmol/K") * cov_change;
entropy_map[1.0] = (1.0 - cov_change)
* dep_map.convert("entropy-high", "J/kmol/K")
+ entropy_map[cov_change];
}
isPiecewise = true;
// For interpolative model
} else if (dep_map["model"] == "interpolative") {
if (dep_map.hasKey("enthalpy-coverages") ||
dep_map.hasKey("enthalpies")) {
auto hcovs = dep_map["enthalpy-coverages"].as<vector<double>>();
vector<double> enthalpies = dep_map.convertVector("enthalpies", "J/kmol");
if (hcovs.size() != enthalpies.size()) {
throw InputFileError("CoverageDependentSurfPhase::\
addInterpolativeDependency", node,
"Sizes of coverages array and enthalpies array are \
not equal.");
}
for (size_t i = 0; i < hcovs.size(); i++) {
enthalpy_map[hcovs[i]] = enthalpies[i];
}
}
if (dep_map.hasKey("entropy-coverages") ||
dep_map.hasKey("entropies")) {
auto scovs = dep_map["entropy-coverages"].as<vector<double>>();
vector<double> entropies = dep_map.convertVector("entropies",
"J/kmol/K");
if (scovs.size() != entropies.size()) {
throw InputFileError("CoverageDependentSurfPhase::\
addInterpolativeDependency", node,
"Sizes of coverages array and entropies array are \
not equal.");
}
for (size_t i = 0; i < scovs.size(); i++) {
entropy_map[scovs[i]] = entropies[i];
}
}
}
}
const AnyMap& dep_map, const AnyBase& node);

//! index of a target species whose enthalpy and entropy are calculated
size_t k;
//! index of a species whose coverage affects enthalpy and entropy of
Expand Down
99 changes: 99 additions & 0 deletions src/thermo/CoverageDependentSurfPhase.cpp
View file
Expand Up @@ -22,6 +22,105 @@ using namespace std;
namespace Cantera
{

CoverageDependentSurfPhase::PolynomialDependency::PolynomialDependency(
size_t k, size_t j, const AnyMap& dep_map
) :
k(k),
j(j),
enthalpy_coeffs({0.0, 0.0, 0.0, 0.0, 0.0}),
entropy_coeffs({0.0, 0.0, 0.0, 0.0, 0.0}),
isLinear(false)
{
// For linear model
if (dep_map["model"] == "linear") {
if (dep_map.hasKey("enthalpy")) {
enthalpy_coeffs[1] = dep_map.convert("enthalpy", "J/kmol");
}
if (dep_map.hasKey("entropy")) {
entropy_coeffs[1] = dep_map.convert("entropy", "J/kmol/K");
}
isLinear = true;
// For polynomial(4th) model
} else if (dep_map["model"] == "polynomial") {
if (dep_map.hasKey("enthalpy-coefficients")) {
enthalpy_coeffs = dep_map.convertVector(
"enthalpy-coefficients", "J/kmol");
enthalpy_coeffs.insert(enthalpy_coeffs.begin(), 0.0);
}
if (dep_map.hasKey("entropy-coefficients")) {
entropy_coeffs = dep_map.convertVector(
"entropy-coefficients", "J/kmol/K");
entropy_coeffs.insert(entropy_coeffs.begin(), 0.0);
}
}
}

CoverageDependentSurfPhase::InterpolativeDependency::InterpolativeDependency(
size_t k, size_t j, const AnyMap& dep_map, const AnyBase& node
) :
k(k),
j(j),
enthalpy_map({{0.0, 0.0}, {1.0, 0.0}}),
entropy_map({{0.0, 0.0}, {1.0, 0.0}}),
isPiecewise(false)
{
// For piecewise-linear model
// Piecewise-linear model coefficients are converted into
// a map <coverages: values>
if (dep_map["model"] == "piecewise-linear") {
if (dep_map.hasKey("enthalpy-low") ||
dep_map.hasKey("enthalpy-change") ||
dep_map.hasKey("enthalpy-high"))
{
auto cov_change = dep_map["enthalpy-change"].as<double>();
enthalpy_map[cov_change] =
dep_map.convert("enthalpy-low", "J/kmol") * cov_change;
enthalpy_map[1.0] = (1.0 - cov_change)
* dep_map.convert("enthalpy-high", "J/kmol")
+ enthalpy_map[cov_change];
}
if (dep_map.hasKey("entropy-low") ||
dep_map.hasKey("entropy-change") ||
dep_map.hasKey("entropy-high"))
{
auto cov_change = dep_map["entropy-change"].as<double>();
entropy_map[cov_change] =
dep_map.convert("entropy-low", "J/kmol/K") * cov_change;
entropy_map[1.0] = (1.0 - cov_change)
* dep_map.convert("entropy-high", "J/kmol/K")
+ entropy_map[cov_change];
}
isPiecewise = true;
// For interpolative model
} else if (dep_map["model"] == "interpolative") {
if (dep_map.hasKey("enthalpy-coverages") || dep_map.hasKey("enthalpies")) {
auto hcovs = dep_map["enthalpy-coverages"].as<vector<double>>();
vector<double> enthalpies = dep_map.convertVector("enthalpies", "J/kmol");
if (hcovs.size() != enthalpies.size()) {
throw InputFileError("CoverageDependentSurfPhase::"
"addInterpolativeDependency", node,
"Sizes of coverages array and enthalpies array are not equal.");
}
for (size_t i = 0; i < hcovs.size(); i++) {
enthalpy_map[hcovs[i]] = enthalpies[i];
}
}
if (dep_map.hasKey("entropy-coverages") || dep_map.hasKey("entropies")) {
auto scovs = dep_map["entropy-coverages"].as<vector<double>>();
vector<double> entropies = dep_map.convertVector("entropies",
"J/kmol/K");
if (scovs.size() != entropies.size()) {
throw InputFileError("CoverageDependentSurfPhase::"
"addInterpolativeDependency", node,
"Sizes of coverages array and entropies array are not equal.");
}
for (size_t i = 0; i < scovs.size(); i++) {
entropy_map[scovs[i]] = entropies[i];
}
}
}
}

CoverageDependentSurfPhase::CoverageDependentSurfPhase(const string& infile,
const string& id_):
m_theta_ref(1.0),
Expand Down

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