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Encapsulate parameter import routines into constructors
This commit is contained in:
Jongyoon Bae
Ray Speth
parent
8e9913d73e
commit
dab9afe6d9
@ -141,12 +141,36 @@ public:
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* coefficients
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* @param isLinear boolean indicating whether the dependency is linear
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*/
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PolynomialDependency(size_t k, size_t j,
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vector_fp enthalpy_coeffs={0.0, 0.0, 0.0, 0.0, 0.0},
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vector_fp entropy_coeffs={0.0, 0.0, 0.0, 0.0, 0.0},
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bool isLinear=false):
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k(k), j(j), enthalpy_coeffs(enthalpy_coeffs),
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entropy_coeffs(entropy_coeffs), isLinear(isLinear) {}
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PolynomialDependency(size_t k, size_t j, const AnyMap& dep_map):
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k(k),
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j(j),
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enthalpy_coeffs({0.0, 0.0, 0.0, 0.0, 0.0}),
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entropy_coeffs({0.0, 0.0, 0.0, 0.0, 0.0}),
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isLinear(false)
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{
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// For linear model
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if (dep_map["model"] == "linear") {
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if (dep_map.hasKey("enthalpy")) {
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enthalpy_coeffs[1] = dep_map.convert("enthalpy", "J/kmol");
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}
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if (dep_map.hasKey("entropy")) {
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entropy_coeffs[1] = dep_map.convert("entropy", "J/kmol/K");
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}
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isLinear = true;
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// For polynomial(4th) model
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} else if (dep_map["model"] == "polynomial") {
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if (dep_map.hasKey("enthalpy-coefficients")) {
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enthalpy_coeffs = dep_map.convertVector(
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"enthalpy-coefficients", "J/kmol");
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enthalpy_coeffs.insert(enthalpy_coeffs.begin(), 0.0);
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}
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if (dep_map.hasKey("entropy-coefficients")) {
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entropy_coeffs = dep_map.convertVector(
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"entropy-coefficients", "J/kmol/K");
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entropy_coeffs.insert(entropy_coeffs.begin(), 0.0);
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}
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}
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}
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//! index of a target species whose enthalpy and entropy is calculated
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size_t k;
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//! index of a species whose coverage affects enthalpy and entropy of
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@ -179,13 +203,69 @@ public:
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* piecewise-linear
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*/
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InterpolativeDependency(size_t k, size_t j,
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std::map<double, double> enthalpy_map={{0.0, 0.0},
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{1.0, 0.0}},
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std::map<double, double> entropy_map={{0.0, 0.0},
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{1.0, 0.0}},
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bool isPiecewise=false):
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k(k), j(j), enthalpy_map(enthalpy_map),
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entropy_map(entropy_map), isPiecewise(isPiecewise) {}
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const AnyMap& dep_map, const AnyBase& node):
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k(k),
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j(j),
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enthalpy_map({{0.0, 0.0}, {1.0, 0.0}}),
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entropy_map({{0.0, 0.0}, {1.0, 0.0}}),
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isPiecewise(false)
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{
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// For piecewise-linear model
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if (dep_map["model"] == "piecewise-linear") {
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if (dep_map.hasKey("enthalpy-low") ||
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dep_map.hasKey("enthalpy-change") ||
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dep_map.hasKey("enthalpy-high")) {
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auto cov_change = dep_map["enthalpy-change"].as<double>();
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enthalpy_map[cov_change] =
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dep_map.convert("enthalpy-low", "J/kmol") * cov_change;
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enthalpy_map[1.0] = (1.0 - cov_change)
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* dep_map.convert("enthalpy-high", "J/kmol")
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+ enthalpy_map[cov_change];
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}
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if (dep_map.hasKey("entropy-low") ||
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dep_map.hasKey("entropy-change") ||
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dep_map.hasKey("entropy-high")) {
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auto cov_change = dep_map["entropy-change"].as<double>();
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entropy_map[cov_change] =
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dep_map.convert("entropy-low", "J/kmol/K") * cov_change;
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entropy_map[1.0] = (1.0 - cov_change)
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* dep_map.convert("entropy-high", "J/kmol/K")
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+ entropy_map[cov_change];
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}
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isPiecewise = true;
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// For interpolative model
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} else if (dep_map["model"] == "interpolative") {
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if (dep_map.hasKey("enthalpy-coverages") ||
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dep_map.hasKey("enthalpies")) {
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auto hcovs = dep_map["enthalpy-coverages"].as<vector_fp>();
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vector_fp enthalpies = dep_map.convertVector("enthalpies", "J/kmol");
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if (hcovs.size() != enthalpies.size()) {
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throw InputFileError("CoverageDependentSurfPhase::\
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addInterpolativeDependency", node,
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"Sizes of coverages array and enthalpies array are \
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not equal.");
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}
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for (size_t i = 0; i < hcovs.size(); i++) {
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enthalpy_map[hcovs[i]] = enthalpies[i];
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}
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}
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if (dep_map.hasKey("entropy-coverages") ||
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dep_map.hasKey("entropies")) {
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auto scovs = dep_map["entropy-coverages"].as<vector_fp>();
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vector_fp entropies = dep_map.convertVector("entropies",
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"J/kmol/K");
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if (scovs.size() != entropies.size()) {
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throw InputFileError("CoverageDependentSurfPhase::\
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addInterpolativeDependency", node,
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"Sizes of coverages array and entropies array are \
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not equal.");
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}
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for (size_t i = 0; i < scovs.size(); i++) {
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entropy_map[scovs[i]] = entropies[i];
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}
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}
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}
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}
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//! index of a target species whose enthalpy and entropy are calculated
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size_t k;
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//! index of a species whose coverage affects enthalpy and entropy of
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@ -210,9 +290,8 @@ public:
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* @param coeff_a coefficient a [J/kmol/K]
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* @param coeff_b coefficient b [J/kmol/K]
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*/
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HeatCapacityDependency(size_t k, size_t j,
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double coeff_a=0.0, double coeff_b=0.0):
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k(k), j(j), coeff_a(coeff_a), coeff_b(coeff_b) {}
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HeatCapacityDependency(size_t k, size_t j):
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k(k), j(j), coeff_a(0.0), coeff_b(0.0) {}
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//! index of a target species whose heat capacity is calculated
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size_t k;
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//! index of a species whose coverage affects heat capacity of
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@ -83,98 +83,16 @@ void CoverageDependentSurfPhase::initThermo()
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throw InputFileError("CoverageDependentSurfPhase::initThermo",
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item.second->input, "Unknown species '{}'.", item2.first);
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}
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auto& cov_map2 = item2.second.as<AnyMap>();
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// For linear model
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if (cov_map2["model"] == "linear") {
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PolynomialDependency poly_deps(k, j);
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if (cov_map2.hasKey("enthalpy")) {
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poly_deps.enthalpy_coeffs[1] = cov_map2.convert("enthalpy",
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"J/kmol");
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}
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if (cov_map2.hasKey("entropy")) {
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poly_deps.entropy_coeffs[1] = cov_map2.convert("entropy",
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"J/kmol/K");
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}
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poly_deps.isLinear = true;
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auto& dep_map = item2.second.as<AnyMap>();
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// For linear model and polynomial model
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if (dep_map["model"] == "linear" || dep_map["model"] == "polynomial") {
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PolynomialDependency poly_deps(k, j, dep_map);
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m_PolynomialDependency.push_back(poly_deps);
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// For polynomial(4th) model
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} else if (cov_map2["model"] == "polynomial") {
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PolynomialDependency poly_deps(k, j);
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if (cov_map2.hasKey("enthalpy-coefficients")) {
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poly_deps.enthalpy_coeffs = cov_map2.convertVector(
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"enthalpy-coefficients", "J/kmol");
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poly_deps.enthalpy_coeffs.insert(
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poly_deps.enthalpy_coeffs.begin(), 0.0);
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}
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if (cov_map2.hasKey("entropy-coefficients")) {
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poly_deps.entropy_coeffs = cov_map2.convertVector(
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"entropy-coefficients", "J/kmol/K");
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poly_deps.entropy_coeffs.insert(
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poly_deps.entropy_coeffs.begin(), 0.0);
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}
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m_PolynomialDependency.push_back(poly_deps);
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// For piecewise-linear model
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} else if (cov_map2["model"] == "piecewise-linear") {
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InterpolativeDependency int_deps(k, j);
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if (cov_map2.hasKey("enthalpy-low") ||
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cov_map2.hasKey("enthalpy-change") ||
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cov_map2.hasKey("enthalpy-high")) {
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auto cov_change = cov_map2["enthalpy-change"].as<double>();
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int_deps.enthalpy_map[cov_change] =
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cov_map2.convert("enthalpy-low", "J/kmol") * cov_change;
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int_deps.enthalpy_map[1.0] = (1.0 - cov_change) *
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cov_map2.convert("enthalpy-high", "J/kmol")
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+ int_deps.enthalpy_map[cov_change];
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}
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if (cov_map2.hasKey("entropy-low") ||
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cov_map2.hasKey("entropy-change") ||
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cov_map2.hasKey("entropy-high")) {
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auto cov_change = cov_map2["entropy-change"].as<double>();
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int_deps.entropy_map[cov_change] =
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cov_map2.convert("entropy-low", "J/kmol/K") * cov_change;
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int_deps.entropy_map[1.0] = (1.0 - cov_change) *
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cov_map2.convert("entropy-high", "J/kmol/K")
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+ int_deps.entropy_map[cov_change];
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}
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int_deps.isPiecewise = true;
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addInterpolativeDependency(int_deps);
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// For interpolative model
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} else if (cov_map2["model"] == "interpolative") {
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InterpolativeDependency int_deps(k, j);
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if (cov_map2.hasKey("enthalpy-coverages") ||
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cov_map2.hasKey("enthalpies")) {
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auto hcovs = cov_map2["enthalpy-coverages"].as<vector_fp>();
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vector_fp enthalpies = cov_map2.convertVector("enthalpies",
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"J/kmol");
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if (hcovs.size() != enthalpies.size()) {
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throw InputFileError("CoverageDependentSurfPhase::\
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addInterpolativeDependency", item.second->input,
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"Sizes of coverages array and enthalpies array are \
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not equal.");
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}
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for (size_t i = 0; i < hcovs.size(); i++) {
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int_deps.enthalpy_map[hcovs[i]] = enthalpies[i];
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}
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}
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if (cov_map2.hasKey("entropy-coverages") ||
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cov_map2.hasKey("entropies")) {
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auto scovs = cov_map2["entropy-coverages"].as<vector_fp>();
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vector_fp entropies = cov_map2.convertVector("entropies",
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"J/kmol/K");
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if (scovs.size() != entropies.size()) {
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throw InputFileError("CoverageDependentSurfPhase::\
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addInterpolativeDependency", item.second->input,
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"Sizes of coverages array and entropies array are \
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not equal.");
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}
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for (size_t i = 0; i < scovs.size(); i++) {
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int_deps.entropy_map[scovs[i]] = entropies[i];
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}
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}
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// For piecewise-linear model and interpolative model
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} else if (dep_map["model"] == "piecewise-linear" ||
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dep_map["model"] == "interpolative") {
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InterpolativeDependency int_deps(k, j, dep_map,
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item.second->input);
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addInterpolativeDependency(int_deps);
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} else {
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throw InputFileError("CoverageDependentSurfPhase::initThermo",
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@ -183,10 +101,10 @@ void CoverageDependentSurfPhase::initThermo()
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or 'interpolative'.");
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}
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// For coverage-dependent heat capacity parameters, if present
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if (cov_map2.hasKey("heat-capacity-a")) {
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if (dep_map.hasKey("heat-capacity-a")) {
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HeatCapacityDependency cpcov_deps(k, j);
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cpcov_deps.coeff_a = cov_map2.convert("heat-capacity-a", "J/kmol/K");
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cpcov_deps.coeff_b = cov_map2.convert("heat-capacity-b", "J/kmol/K");
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cpcov_deps.coeff_a = dep_map.convert("heat-capacity-a", "J/kmol/K");
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cpcov_deps.coeff_b = dep_map.convert("heat-capacity-b", "J/kmol/K");
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m_HeatCapacityDependency.push_back(cpcov_deps);
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}
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