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- Add kinetics7 crossdisk - Check net branch ratio correct TODO: - [ ] Connect net branch ratio to Kinetics
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,120 @@ | ||
| #include <cmath> | ||
| #include <stdio.h> | ||
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| #include "cantera/base/stringUtils.h" | ||
| #include "cantera/kinetics/Reaction.h" | ||
| #include "cantera/kinetics/Photolysis.h" | ||
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| namespace Cantera | ||
| { | ||
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| pair<vector<double>, vector<double>> | ||
| load_xsection_kinetics7(vector<string> const& files, vector<Composition> const& branches) | ||
| { | ||
| if (files.size() != 1) { | ||
| throw CanteraError("load_xsection_kinetics7", | ||
| "Only one file can be loaded for Kinetics7 format."); | ||
| } | ||
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| auto const& filename = files[0]; | ||
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| FILE* file = fopen(filename.c_str(), "r"); | ||
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| if (!file) { | ||
| throw CanteraError("load_xsection_kinetics7", | ||
| "Could not open file '{}'", filename); | ||
| } | ||
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| vector<double> wavelength; | ||
| vector<double> xsection; | ||
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| int nbranch = branches.size(); | ||
| int min_is = 9999, max_ie = 0; | ||
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| char *line = NULL; | ||
| size_t len = 0; | ||
| ssize_t read; | ||
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| // Read each line from the file | ||
| while ((read = getline(&line, &len, file)) != -1) { | ||
| // Skip empty lines or lines containing only whitespace | ||
| if (line[0] == '\n') continue; | ||
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| char equation[61]; | ||
| int is, ie, nwave; | ||
| float temp; | ||
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| // read header | ||
| int num = sscanf(line, "%60c%4d%4d%4d%6f", equation, &is, &ie, &nwave, &temp); | ||
| min_is = std::min(min_is, is); | ||
| max_ie = std::max(max_ie, ie); | ||
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| if (num != 5) { | ||
| throw CanteraError("PhotolysisBase::loadCrossSectionKinetics7", | ||
| "Header format from file '{}' is wrong.", filename); | ||
| } | ||
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| // initialize wavelength and xsection for the first time | ||
| if (wavelength.size() == 0) { | ||
| wavelength.resize(nwave); | ||
| xsection.resize(nwave * nbranch); | ||
| } | ||
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| // read content | ||
| int ncols = 7; | ||
| int nrows = ceil(1. * nwave / ncols); | ||
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| auto product = parseCompString(equation); | ||
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| auto it = std::find(branches.begin(), branches.end(), product); | ||
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| if (it == branches.end()) { | ||
| // skip this section | ||
| for (int i = 0; i < nrows; i++) | ||
| getline(&line, &len, file); | ||
| } else { | ||
| for (int i = 0; i < nrows; i++) { | ||
| getline(&line, &len, file); | ||
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| for (int j = 0; j < ncols; j++) { | ||
| float wave, cross; | ||
| int num = sscanf(line + 17*j, "%7f%10f", &wave, &cross); | ||
| if (num != 2) { | ||
| throw CanteraError("PhotolysisBase::loadCrossSectionKinetics7", | ||
| "Cross-section format from file '{}' is wrong.", filename); | ||
| } | ||
| int b = it - branches.begin(); | ||
| int k = i * ncols + j; | ||
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| if (k >= nwave) break; | ||
| wavelength[k] = wave / 10.; // Angstrom to nm | ||
| xsection[k * nbranch + b] = cross * 10.; // cm^2 / Angstrom to cm^2 / nm | ||
| } | ||
| } | ||
| } | ||
| } | ||
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| // remove unused wavelength and xsection | ||
| wavelength = vector<double>(wavelength.begin() + min_is - 1, | ||
| wavelength.begin() + max_ie); | ||
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| xsection = vector<double>(xsection.begin() + (min_is - 1) * nbranch, | ||
| xsection.begin() + max_ie * nbranch); | ||
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| // A -> A is the total cross section in kinetics7 format | ||
| // need to subtract the other branches | ||
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| for (size_t i = 0; i < wavelength.size(); i++) { | ||
| for (int j = 1; j < nbranch; j++) { | ||
| xsection[i * nbranch] -= xsection[i * nbranch + j]; | ||
| } | ||
| xsection[i * nbranch] = std::max(xsection[i * nbranch], 0.); | ||
| } | ||
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| free(line); | ||
| fclose(file); | ||
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| return {std::move(wavelength), std::move(xsection)}; | ||
| } | ||
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| } // namespace Cantera |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| #include <cmath> | ||
| #include <stdio.h> | ||
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| #include "cantera/kinetics/Reaction.h" | ||
| #include "cantera/kinetics/Photolysis.h" | ||
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| namespace Cantera | ||
| { | ||
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| pair<vector<double>, vector<double>> | ||
| load_xsection_vulcan(vector<string> const& files, vector<Composition> const& branches) | ||
| { | ||
| if (files.size() != 2) { | ||
| throw CanteraError("load_xsection_Vulcan", | ||
| "Only two files can be loaded for Vulcan format."); | ||
| } | ||
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| vector<double> wavelength; | ||
| vector<double> xsection; | ||
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| return {std::move(wavelength), std::move(xsection)}; | ||
| } | ||
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| } // namespace Cantera |
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