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Remove redundant variables in initThermo
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@jongyoonbae
jongyoonbae committed Sep 12, 2022
1 parent 6224425 commit 4783da7
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Showing 2 changed files with 32 additions and 51 deletions.
8 changes: 5 additions & 3 deletions include/cantera/thermo/CoverageDependentSurfPhase.h
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Original file line number Diff line number Diff line change
Expand Up @@ -134,8 +134,10 @@ class CoverageDependentSurfPhase : public SurfPhase
//! @param entropy_map_ map of <coverage, entropy> as a key-value pair of
//! coverage [dimensionless] and entropy [J/kmol/K]
InterpolativeDependency(size_t k_, size_t j_,
std::map<double, double> enthalpy_map_,
std::map<double, double> entropy_map_):
std::map<double, double> enthalpy_map_ = {{0.0, 0.0},
{1.0, 0.0}},
std::map<double, double> entropy_map_ = {{0.0, 0.0},
{1.0, 0.0}}):
k(k_), j(j_),
enthalpy_map(enthalpy_map_),
entropy_map(entropy_map_){}
Expand Down Expand Up @@ -169,7 +171,7 @@ class CoverageDependentSurfPhase : public SurfPhase
//! @param cpcov_a_ log model coefficient a [J/kmol/K]
//! @param cpcov_b_ log model coefficient b [J/kmol/K]
HeatCapacityDependency(size_t k_, size_t j_,
double cpcov_a_, double cpcov_b_):
double cpcov_a_ = 0.0, double cpcov_b_ = 0.0):
k(k_), j(j_),
cpcov_a(cpcov_a_), cpcov_b(cpcov_b_) {}
HeatCapacityDependency() {}
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75 changes: 27 additions & 48 deletions src/thermo/CoverageDependentSurfPhase.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -144,47 +144,33 @@ void CoverageDependentSurfPhase::initThermo()
m_PolynomialDependency.push_back(poly_deps);
// For piecewise linear model
} else if (cov_map2["model"] == "piecewise-linear") {
std::map<double, double> hmap, smap;
vector_fp hcovs = {0.0, 0.5, 1.0};
vector_fp enthalpies = {0.0, 0.0, 0.0};
vector_fp scovs = {0.0, 0.5, 1.0};
vector_fp entropies = {0.0, 0.0, 0.0};
if (cov_map2.hasKey("enthalpy-low")) {
hcovs[1] = cov_map2["enthalpy-change"].as<double>();
enthalpies[1] = cov_map2.convert("enthalpy-low", "J/kmol")
* hcovs[1];
enthalpies[2] = (1.0 - hcovs[1]) *
cov_map2.convert("enthalpy-high", "J/kmol")
+ enthalpies[1];
for (size_t i = 0; i < hcovs.size(); i++) {
hmap.insert({hcovs[i], enthalpies[i]});
}
} else {
hmap.insert({0.0, 0.0});
hmap.insert({1.0, 0.0});
InterpolativeDependency int_deps(k, j);
if (cov_map2.hasKey("enthalpy-low") ||
cov_map2.hasKey("enthalpy-change") ||
cov_map2.hasKey("enthalpy-high")) {
auto cov_change = cov_map2["enthalpy-change"].as<double>();
int_deps.enthalpy_map[cov_change] =
cov_map2.convert("enthalpy-low", "J/kmol") * cov_change;
int_deps.enthalpy_map[1.0] = (1.0 - cov_change) *
cov_map2.convert("enthalpy-high", "J/kmol")
+ int_deps.enthalpy_map[cov_change];
}

if (cov_map2.hasKey("entropy-low")) {
scovs[1] = cov_map2["entropy-change"].as<double>();
entropies[1] = cov_map2.convert("entropy-low", "J/kmol/K")
* scovs[1];
entropies[2] = (1.0 - scovs[1]) *
cov_map2.convert("entropy-high", "J/kmol/K")
+ entropies[1];
for (size_t i = 0; i < scovs.size(); i++) {
smap.insert({scovs[i], entropies[i]});
}
} else {
smap.insert({0.0, 0.0});
smap.insert({1.0, 0.0});
if (cov_map2.hasKey("entropy-low") ||
cov_map2.hasKey("entropy-change") ||
cov_map2.hasKey("entropy-high")) {
auto cov_change = cov_map2["entropy-change"].as<double>();
int_deps.entropy_map[cov_change] =
cov_map2.convert("entropy-low", "J/kmol/K") * cov_change;
int_deps.entropy_map[1.0] = (1.0 - cov_change) *
cov_map2.convert("entropy-high", "J/kmol/K")
+ int_deps.entropy_map[cov_change];
}

InterpolativeDependency int_deps(k, j, hmap, smap);
setInterpolativeDependency(int_deps);
// For interpolative model
} else if (cov_map2["model"] == "interpolative") {
std::map<double, double> hmap, smap;
if (cov_map2.hasKey("enthalpy-coverages") &&
InterpolativeDependency int_deps(k, j);
if (cov_map2.hasKey("enthalpy-coverages") ||
cov_map2.hasKey("enthalpies")) {
auto hcovs = cov_map2["enthalpy-coverages"].as<vector_fp>();
vector_fp enthalpies = cov_map2.convertVector("enthalpies",
Expand All @@ -196,13 +182,10 @@ void CoverageDependentSurfPhase::initThermo()
not equal.");
}
for (size_t i = 0; i < hcovs.size(); i++) {
hmap.insert({hcovs[i], enthalpies[i]});
int_deps.enthalpy_map[hcovs[i]] = enthalpies[i];
}
} else {
hmap.insert({0.0, 0.0});
hmap.insert({1.0, 0.0});
}
if (cov_map2.hasKey("entropy-coverages") &&
if (cov_map2.hasKey("entropy-coverages") ||
cov_map2.hasKey("entropies")) {
auto scovs = cov_map2["entropy-coverages"].as<vector_fp>();
vector_fp entropies = cov_map2.convertVector("entropies",
Expand All @@ -214,14 +197,10 @@ void CoverageDependentSurfPhase::initThermo()
not equal.");
}
for (size_t i = 0; i < scovs.size(); i++) {
smap.insert({scovs[i], entropies[i]});
int_deps.entropy_map[scovs[i]] = entropies[i];
}
} else {
smap.insert({0.0, 0.0});
smap.insert({1.0, 0.0});
}

InterpolativeDependency int_deps(k, j, hmap, smap);
setInterpolativeDependency(int_deps);
} else {
throw InputFileError("CoverageDependentSurfPhase::initThermo",
Expand All @@ -231,10 +210,10 @@ void CoverageDependentSurfPhase::initThermo()
}
// For coverage-dependent heat capacity parameters, if present
if (cov_map2.hasKey("heat-capacity-a")) {
double cpcov_a = cov_map2.convert("heat-capacity-a", "J/kmol/K");
double cpcov_b = cov_map2.convert("heat-capacity-b", "J/kmol/K");
HeatCapacityDependency cpcov_deps(k, j);
cpcov_deps.cpcov_a = cov_map2.convert("heat-capacity-a", "J/kmol/K");
cpcov_deps.cpcov_b = cov_map2.convert("heat-capacity-b", "J/kmol/K");

HeatCapacityDependency cpcov_deps(k, j, cpcov_a, cpcov_b);
m_HeatCapacityDependency.push_back(cpcov_deps);
}
}
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