adding diam2vol to aero_data with tests

Author: zdaq12

src/aero_data.F90

@@ -149,4 +149,16 @@ subroutine f_aero_data_vol2rad(ptr_c, vol, radius) bind(C)
 
 end subroutine
 
+subroutine f_aero_data_diam2vol(ptr_c, diam, vol) bind(C)
+    type(aero_data_t), pointer :: ptr_f => null()
+    type(c_ptr), intent(in) :: ptr_c
+    real(c_double), intent(in) :: diam
+    real(c_double), intent(out) :: vol
+
+    call c_f_pointer(ptr_c, ptr_f)
+
+    vol = aero_data_diam2vol(ptr_f, diam)
+
+end  subroutine
+
 end module

src/aero_data.hpp

@@ -22,6 +22,7 @@ extern "C" void f_aero_data_set_prime_radius(void *ptr, const double*) noexcept;
 extern "C" void f_aero_data_get_prime_radius(const void *ptr, double*) noexcept;
 extern "C" void f_aero_data_rad2vol(const void *ptr, const double*, double*) noexcept;
 extern "C" void f_aero_data_vol2rad(const void *ptr, const double*, double*) noexcept;
+extern "C" void f_aero_data_diam2vol(const void *ptr, const double*, double*) noexcept;
 
 struct AeroData {
     PMCResource ptr;
@@ -90,5 +91,11 @@ struct AeroData {
         return radius;
     }
 
+    static double diam2vol(const AeroData &self, const double diam) {
+        double vol;
+        f_aero_data_diam2vol(&self.ptr, &diam, &vol);
+        return vol;
+    }
+
 };
 

src/pypartmc.cpp

@@ -72,9 +72,11 @@ PYBIND11_MODULE(_PyPartMC, m) {
         .def_property("vol_fill_factor", &AeroData::get_vol_fill_factor, &AeroData::set_vol_fill_factor)
         .def_property("prime_radius", &AeroData::get_prime_radius, &AeroData::set_prime_radius)
         .def("rad2vol", AeroData::rad2vol,
-            "Convert geometric radius to mass-equivalent volume")
+            "Convert geometric radius (m) to mass-equivalent volume (m^3).")
         .def("vol2rad", AeroData::vol2rad,
-            "Convert mass-equivalent volume to geometric radius")
+            "Convert mass-equivalent volume (m^3) to geometric radius (m)")
+        .def("diam2vol", AeroData::diam2vol,
+            "Convert geometric diameter (m) to mass-equivalent volume (m^3).")
     ;
 
     py::class_<AeroParticle>(m, "AeroParticle",

tests/test_aero_data.py

@@ -150,7 +150,7 @@ def test_vol2rad_sphere():
         {"frac_dim": 2.5, "vol_fill_factor": 1.1, "prime_radius": 1e-8},
         {"frac_dim": 2.2, "vol_fill_factor": 1.3, 'prime_radius': 1e-6}))
     def test_vol2rad_fractal(aero_data_params:dict):
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
         vol = 4.19e-18
         for key,value in aero_data_params.items():
@@ -163,3 +163,37 @@ def test_vol2rad_fractal(aero_data_params:dict):
         np.testing.assert_almost_equal(value, sut.prime_radius *
             (((3*vol/4/np.pi)**(1/3)/sut.prime_radius)**3 * sut.vol_fill_factor)**
             (1/sut.frac_dim))
+
+    @staticmethod
+    def test_diam2vol_sphere():
+        # arrange
+        sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        diam = 2e-6
+        sut.frac_dim = 3.0
+        sut.vol_fill_factor = 1.0
+        sut.prime_radius = 1e-8
+
+        # act
+        vol = sut.diam2vol(diam)
+
+        # assert
+        np.testing.assert_almost_equal(vol, (np.pi/6)*diam**3)
+
+    @staticmethod
+    @pytest.mark.parametrize("aero_data_params", (
+        {"frac_dim": 2.4, "vol_fill_factor": 1.2, 'prime_radius': 1e-7},
+        {"frac_dim": 2.5, "vol_fill_factor": 1.1, "prime_radius": 1e-8},
+        {"frac_dim": 2.2, "vol_fill_factor": 1.3, 'prime_radius': 1e-6}))
+    def test_diam2vol_fractal(aero_data_params:dict):
+        # arrange
+        sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        diam = 2e-6
+        for key,value in aero_data_params.items():
+            setattr(sut, key, value)
+
+        # act
+        value = sut.diam2vol(diam)
+
+        # assert
+        np.testing.assert_almost_equal(value, (4/3)*np.pi*(sut.prime_radius)**3 *
+            (1e-6/sut.prime_radius)**sut.frac_dim / sut.vol_fill_factor)