update gas state functions

Author: jcurtis2

src/gas_data.F90

@@ -54,7 +54,7 @@ subroutine f_gas_data_spec_by_name(ptr_c, value, name_data, name_size) &
       integer(c_int), intent(in) :: name_size
       integer(c_int) :: value
 
-      character(len=name_size), allocatable:: name
+      character(len=name_size) :: name
 
       call c_f_pointer(ptr_c, ptr_f)
       name = name_data(1:name_size) 

src/gas_state.F90

@@ -80,4 +80,16 @@ subroutine f_gas_state_to_json(ptr_c) bind(C)
     call gas_state_output_netcdf(ptr_f, ncid, gas_data)
     deallocate(gas_data)  ! TODO #122
   end subroutine
+
+  subroutine f_gas_state_set_size(ptr_c, gas_data_ptr_c) bind(C)
+    type(c_ptr), intent(inout) :: ptr_c
+    type(c_ptr), intent(in) :: gas_data_ptr_c
+    type(gas_state_t), pointer :: ptr_f => null()
+    type(gas_data_t), pointer :: gas_data_ptr_f => null()
+
+    call c_f_pointer(ptr_c, ptr_f)
+    call c_f_pointer(gas_data_ptr_c, gas_data_ptr_f)
+    call gas_state_set_size(ptr_f, gas_data_n_spec(gas_data_ptr_f))
+
+  end subroutine
 end module

src/gas_state.hpp

@@ -10,6 +10,7 @@
 #include "nlohmann/json.hpp"
 #include "gimmicks.hpp"
 #include "pmc_resource.hpp"
+#include "gas_data.hpp"
 
 extern "C" void f_gas_state_ctor(void *ptr) noexcept;
 extern "C" void f_gas_state_dtor(void *ptr) noexcept;
@@ -18,6 +19,7 @@ extern "C" void f_gas_state_get_item(const void *ptr, const int *idx, double *va
 extern "C" void f_gas_state_len(const void *ptr, int *len) noexcept;
 extern "C" void f_gas_state_to_json(const void *ptr) noexcept;
 extern "C" void f_gas_state_from_json(const void *ptr) noexcept;
+extern "C" void f_gas_state_set_size(const void *ptr, const void *gasdata_ptr) noexcept;
 
 struct GasState {
     PMCResource ptr;
@@ -63,4 +65,27 @@ struct GasState {
         f_gas_state_len(&self.ptr, &len);
         return len;
     }
+
+    static double mix_rat(const GasState &self, const GasData &gasData,
+         const std::string &name) {
+        int value;
+        const int name_size = name.size();
+
+        f_gas_data_spec_by_name(&gasData.ptr, &value, name.c_str(), &name_size);
+        if (value==0) throw std::runtime_error("Element not found.");
+        return get_item(self, value-1);
+    }
+
+    static void set_size(GasState &self, const GasData &GasData) {
+      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);
+
+
+      return data;
+    }
 };

src/pypartmc.cpp

@@ -166,6 +166,12 @@ PYBIND11_MODULE(_PyPartMC, m) {
         .def("__len__", GasState::__len__)
         .def("__str__", GasState::__str__,
             "returns a string with JSON representation of the object")
+        .def("set_size", GasState::set_size,
+            "sets the GasState to the size of GasData")
+        .def("mix_rat", GasState::mix_rat,
+            "returns the mixing ratio of a gas species")
+        .def_property_readonly("mix_rats", GasState::mix_rats,
+            "returns array of mixing ratios")
     ;
 
     py::class_<RunPartOpt>(m,