update config

NCAR · May 16, 2024 · 112232d · 112232d
1 parent 86494d5
commit 112232d
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Showing 3 changed files with 39 additions and 4 deletions.
diff --git a/configs/analytical/reactions.json b/configs/analytical/reactions.json
@@ -1 +1,22 @@
-{"camp-data": [{"type": "MECHANISM", "name": "music box interactive configuration", "reactions": [{"type": "ARRHENIUS", "A": 0.00012, "B": 7, "C" : 75, "D": 50, "E": 0.5, "reactants": {"B": {"qty": 1}}, "products": {"C": {"yield": 1}, "irr__089f1f45-4cd8-4278-83d5-d638e98e4315": {"yield": 1}}}, {"type": "ARRHENIUS", "A": 0.004, "C" : 50, "reactants": {"A": {"qty": 1}}, "products": {"B": {"yield": 1}, "irr__2a109b21-bb24-41ae-8f06-7485fd36f1a7": {"yield": 1}}}]}]}
+{
+  "camp-data":
+  [
+    {
+      "type": "MECHANISM",
+      "name": "music box interactive configuration",
+      "reactions":
+      [
+        {
+          "type": "ARRHENIUS", "A": 0.00012, "B": 7, "C" : 75, "D": 50, "E": 0.5,
+          "reactants": {"B": {"qty": 1}},
+          "products": {"C": {"yield": 1}}
+        },
+        {
+          "type": "ARRHENIUS", "A": 0.004, "C" : 50,
+          "reactants": {"A": {"qty": 1}},
+          "products": {"B": {"yield": 1}}
+        }
+      ]
+    }
+  ]
+}
diff --git a/configs/analytical/species.json b/configs/analytical/species.json
@@ -1 +1,14 @@
-{"camp-data": [{"name": "A", "type": "CHEM_SPEC"}, {"name": "B", "type": "CHEM_SPEC"}, {"name": "C", "type": "CHEM_SPEC"},  {"name": "irr__089f1f45-4cd8-4278-83d5-d638e98e4315", "type": "CHEM_SPEC"}, {"name": "irr__2a109b21-bb24-41ae-8f06-7485fd36f1a7", "type": "CHEM_SPEC"}]}
+{
+  "camp-data":
+  [
+    {
+      "name": "A", "type": "CHEM_SPEC"
+    },
+    {
+      "name": "B", "type": "CHEM_SPEC"
+    },
+    {
+      "name": "C", "type": "CHEM_SPEC"
+    }
+  ]
+}
diff --git a/python/wrapper.cpp b/python/wrapper.cpp
@@ -25,25 +25,26 @@ PYBIND11_MODULE(musica, m)
         "micm_solve", [](musica::MICM *micm, double time_step, double temperature, double pressure, py::list concentrations, py::object custom_rate_parameters = py::none())
         {
         std::vector<double> concentrations_cpp;
+        concentrations_cpp.reserve(len(concentrations));
         for (auto item : concentrations) {
             concentrations_cpp.push_back(item.cast<double>());
         }
 
         std::vector<double> custom_rate_parameters_cpp;
         if (!custom_rate_parameters.is_none()) {
             py::list parameters = custom_rate_parameters.cast<py::list>();
+            custom_rate_parameters_cpp.reserve(len(parameters));
             for (auto item : parameters) {
                 custom_rate_parameters_cpp.push_back(item.cast<double>());
             }
         }
-
         musica::Error error;
         musica::micm_solve(micm, time_step, temperature, pressure, 
             concentrations_cpp.size(), concentrations_cpp.data(), 
             custom_rate_parameters_cpp.size(), custom_rate_parameters_cpp.data(),
             &error);
 
-         // Update the concentrations list after solving
+        // Update the concentrations list after solving
         for (size_t i = 0; i < concentrations_cpp.size(); ++i) {
             concentrations[i] = concentrations_cpp[i];
         } },