add n_spec for gas_data and gas_state

Author: jcurtis2

src/gas_state.hpp

@@ -25,7 +25,7 @@ extern "C" void f_gas_state_mix_rats(const void *ptr, const double *data, const
 struct GasState {
     PMCResource ptr;
 
-    GasState(const GasData &gas_data,
+/*    GasState(const GasData &gas_data,
              const nlohmann::json &json) :
         ptr(f_gas_state_ctor, f_gas_state_dtor)
     {
@@ -38,6 +38,13 @@ struct GasState {
 
         gimmick_ptr().reset(); // TODO #117: guard
     }
+*/
+
+    GasState(const GasData &gas_data) :
+        ptr(f_gas_state_ctor, f_gas_state_dtor)
+    {
+        f_gas_state_set_size(this->ptr.f_arg(), &gas_data.ptr);
+    }
 
     static void set_item(const GasState &self, const int &idx, const double &val) {
         if (idx < 0 || idx >= (int)__len__(self))
@@ -80,18 +87,17 @@ struct GasState {
     }
 
     static void set_size(GasState &self, const GasData &GasData) {
-      f_gas_state_set_size(&self.ptr, &GasData.ptr);
+        f_gas_state_set_size(&self.ptr, &GasData.ptr);
     }
 
     static std::valarray<double> mix_rats(const GasState &self) {
-      int len;
-      f_gas_state_len(&self.ptr, &len);
-      std::valarray<double> data(len);
-
-      for (int idx = 0; idx < len; idx++) {
-         f_gas_state_get_item(&self.ptr, &idx, &data[idx]);
-      }
-      //f_gas_state_mix_rats(&self.ptr, &data, &len);
-      return data;
+        int len;
+        f_gas_state_len(&self.ptr, &len);
+        std::valarray<double> data(len);
+
+        for (int idx = 0; idx < len; idx++) {
+             f_gas_state_get_item(&self.ptr, &idx, &data[idx]);
+        }
+        return data;
     }
 };

src/pypartmc.cpp

@@ -170,6 +170,7 @@ PYBIND11_MODULE(_PyPartMC, m) {
     )
         .def(py::init<const py::tuple&>())
         .def("__len__", GasData::__len__)
+        .def_property_readonly("n_spec", GasData::__len__)
         .def("__str__", GasData::__str__,
             "returns a string with JSON representation of the object")
         .def("spec_by_name", GasData::spec_by_name,
@@ -256,13 +257,14 @@ PYBIND11_MODULE(_PyPartMC, m) {
             it. This will be the case for new \c gas_state_t structures.
         )pbdoc"
     )
-        .def(py::init<const nlohmann::json&>(),
-            "instantiates and initializes from a JSON object", py::arg(0) = py::dict())
+        .def(py::init<const GasData&>(),
+            "instantiates and initializes based on GasData")
         .def("__setitem__", GasState::set_item)
         //.def("__setitem__", GasState::set_items)
         .def("__getitem__", GasState::get_item)
         //.def("__getitem__", GasState::get_items)
         .def("__len__", GasState::__len__)
+        .def_property_readonly("n_spec", GasState::__len__)
         .def("__str__", GasState::__str__,
             "returns a string with JSON representation of the object")
         .def("set_size", GasState::set_size,