adding rad2vol to aero_data with tests

Author: zdaq12

src/aero_data.F90

@@ -125,4 +125,16 @@ subroutine f_aero_data_get_prime_radius(ptr_c, prime_radius) bind(C)
 
 end subroutine
 
+subroutine f_aero_data_rad2vol(ptr_c, radius, vol) bind(C)
+    type(aero_data_t), pointer :: ptr_f => null()
+    type(c_ptr), intent(in) :: ptr_c
+    real(c_double), intent(in) :: radius
+    real(c_double), intent(out) :: vol
+
+    call c_f_pointer(ptr_c, ptr_f)
+
+    vol = aero_data_rad2vol(ptr_f, radius)
+
+end subroutine
+
 end module

src/aero_data.hpp

@@ -20,6 +20,7 @@ extern "C" void f_aero_data_set_vol_fill_factor(void *ptr, const double*) noexce
 extern "C" void f_aero_data_get_vol_fill_factor(const void *ptr, double*) noexcept;
 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;
 struct AeroData {
     PMCResource ptr;
 
@@ -74,5 +75,11 @@ struct AeroData {
         f_aero_data_get_vol_fill_factor(&self.ptr, &value);
         return value;
     }
+
+    static double rad2vol(const AeroData &self, const double radius) {
+        double vol;
+        f_aero_data_rad2vol(&self.ptr, &radius, &vol);
+        return vol;
+    }
 };
 

src/pypartmc.cpp

@@ -71,6 +71,8 @@ PYBIND11_MODULE(_PyPartMC, m) {
         .def_property("frac_dim", &AeroData::get_frac_dim, &AeroData::set_frac_dim)
         .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")
     ;
 
     py::class_<AeroParticle>(m, "AeroParticle",

tests/test_aero_data.py

@@ -4,6 +4,8 @@
 # Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
 ####################################################################################################
 
+import numpy as np
+import pytest
 import PyPartMC as ppmc
 from PyPartMC import si
 
@@ -25,21 +27,21 @@ def test_ctor():
 
     @staticmethod
     def test_spec_by_name_found():
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
 
-        #act
+        # act
         value = sut.spec_by_name("H2O")
 
-        #assert
+        # assert
         assert value == 0
 
     @staticmethod
     def test_spec_by_name_not_found():
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
 
-        #act and assert
+        # act and assert
         try:
             _ = sut.spec_by_name("XXX")
             assert False
@@ -48,47 +50,81 @@ def test_spec_by_name_not_found():
 
     @staticmethod
     def test_len():
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
 
-        #act
+        # act
         value = len(sut)
 
-        #assert
+        # assert
         assert value == len(AERO_DATA_CTOR_ARG_MINIMAL)
 
     @staticmethod
     def test_frac_dim():
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
         value = 3
 
-        #act
+        # act
         sut.frac_dim = value
 
-        #assert
+        # assert
         assert value == sut.frac_dim
 
     @staticmethod
     def test_vol_fill_factor():
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
         value = 1
 
-        #act
+        # act
         sut.vol_fill_factor = value
 
-        #assert
+        # assert
         assert value == sut.vol_fill_factor
 
     @staticmethod
     def test_prime_radius():
-        #arrange
+        # arrange
         sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
         value = 44
 
-        #act
+        # act
         sut.prime_radius = value
 
-        #assert
+        # assert
         assert value == sut.prime_radius
+
+    @staticmethod
+    def test_rad2vol_sphere():
+        # arrange
+        sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        radius = 1e-6
+        sut.frac_dim = 3.0
+        sut.vol_fill_factor = 1.0
+        sut.prime_radius = 1e-8
+
+        # act
+        value = sut.rad2vol(radius)
+
+        # assert
+        np.testing.assert_almost_equal(value,(4/3)*np.pi*(radius)**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_rad2vol_fractal(aero_data_params:dict):
+        # arrange
+        sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        radius = 1e-6
+        for key,value in aero_data_params.items():
+            setattr(sut, key, value)
+
+        # act
+        value = sut.rad2vol(radius)
+
+        # assert
+        np.testing.assert_almost_equal(value, (4/3)*np.pi*(sut.prime_radius)**3 *
+            (radius/sut.prime_radius)**sut.frac_dim / sut.vol_fill_factor)