Add missing EnvState features (#462)

Author: jcurtis2

src/env_state.F90

@@ -87,7 +87,7 @@ subroutine f_env_state_get_height(ptr_c, height) bind(C)
         type(env_state_t), pointer :: ptr_f => null()
         type(c_ptr), intent(in) :: ptr_c
         real(c_double), intent(out) :: height
-        
+
         call c_f_pointer(ptr_c, ptr_f)
 
         height = ptr_f%height
@@ -109,7 +109,7 @@ subroutine f_env_state_get_additive_kernel_coefficient(ptr_c, target) bind(C)
         type(env_state_t), pointer :: ptr_f => null()
         type(c_ptr), intent(in) :: ptr_c
         real(c_double), intent(out) :: target
-        
+
         call c_f_pointer(ptr_c, ptr_f)
 
         target = ptr_f%additive_kernel_coefficient
@@ -141,7 +141,7 @@ subroutine f_env_state_get_pressure(ptr_c, pressure) bind(C)
     subroutine f_env_state_get_elapsed_time(ptr_c, elapsed_time) bind(C)
         type(env_state_t), pointer :: ptr_f => null()
         type(c_ptr), intent(in) :: ptr_c
-        real(c_double), intent(out) :: elapsed_time 
+        real(c_double), intent(out) :: elapsed_time
 
         call c_f_pointer(ptr_c, ptr_f)
 
@@ -171,4 +171,116 @@ subroutine f_env_state_air_dens(ptr_c, air_density) bind(C)
 
     end subroutine
 
+    subroutine f_env_state_air_molar_dens(ptr_c, air_molar_density) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(out) :: air_molar_density
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      air_molar_density = env_state_air_molar_den(ptr_f)
+
+    end subroutine
+
+    subroutine f_env_state_get_latitude(ptr_c, latitude) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(out) :: latitude
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      latitude = ptr_f%latitude
+
+    end subroutine
+
+    subroutine f_env_state_set_latitude(ptr_c, latitude) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(inout) :: ptr_c
+      real(c_double), intent(in) :: latitude
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      ptr_f%latitude = latitude
+
+    end subroutine
+
+    subroutine f_env_state_get_longitude(ptr_c, longitude) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(out) :: longitude
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      longitude = ptr_f%longitude
+
+    end subroutine
+
+    subroutine f_env_state_set_longitude(ptr_c, longitude) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(inout) :: ptr_c
+      real(c_double), intent(in) :: longitude
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      ptr_f%longitude = longitude
+
+    end subroutine
+
+    subroutine f_env_state_get_altitude(ptr_c, altitude) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(out) :: altitude
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      altitude = ptr_f%altitude
+
+    end subroutine
+
+    subroutine f_env_state_set_altitude(ptr_c, altitude) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(inout) :: ptr_c
+      real(c_double), intent(in) :: altitude
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      ptr_f%altitude = altitude
+
+    end subroutine
+
+    subroutine f_env_state_ppb_to_conc(ptr_c, ppb, conc) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(in) :: ppb
+      real(c_double), intent(out) :: conc
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      conc = env_state_ppb_to_conc(ptr_f, ppb)
+
+    end subroutine
+
+    subroutine f_env_state_conc_to_ppb(ptr_c, conc, ppb) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(out) :: ppb
+      real(c_double), intent(in) :: conc
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      ppb = env_state_conc_to_ppb(ptr_f, conc)
+
+    end subroutine
+
+    subroutine f_env_state_sat_vapor_pressure(ptr_c, sat_vapor_pressure) bind(C)
+      type(env_state_t), pointer :: ptr_f => null()
+      type(c_ptr), intent(in) :: ptr_c
+      real(c_double), intent(out) :: sat_vapor_pressure
+
+      call c_f_pointer(ptr_c, ptr_f)
+
+      sat_vapor_pressure = env_state_sat_vapor_pressure(ptr_f)
+
+    end subroutine
+
 end module

src/env_state.hpp

@@ -24,7 +24,16 @@ extern "C" void f_env_state_get_pressure(const void *ptr, double *pressure) noex
 extern "C" void f_env_state_get_elapsed_time(const void *ptr, double *elapsed_time) noexcept;
 extern "C" void f_env_state_get_start_time(const void *ptr, double *start_time) noexcept;
 extern "C" void f_env_state_air_dens(const void *ptr, double *air_density) noexcept;
-
+extern "C" void f_env_state_air_molar_dens(const void *ptr, double *air_molar_density) noexcept;
+extern "C" void f_env_state_set_latitude(const void *ptr, const double *latitude) noexcept;
+extern "C" void f_env_state_get_latitude(const void *ptr, double *latitude) noexcept;
+extern "C" void f_env_state_set_longitude(const void *ptr, const double *longitude) noexcept;
+extern "C" void f_env_state_get_longitude(const void *ptr, double *longitude) noexcept;
+extern "C" void f_env_state_set_altitude(const void *ptr, const double *altitude) noexcept;
+extern "C" void f_env_state_get_altitude(const void *ptr, double *altitude) noexcept;
+extern "C" void f_env_state_ppb_to_conc(const void *ptr, const double *ppb, double *conc) noexcept;
+extern "C" void f_env_state_conc_to_ppb(const void *ptr, const double *conc, double *ppb) noexcept;
+extern "C" void f_env_state_sat_vapor_pressure(const void *ptr, double *sat_vapor_pressure) noexcept;
 
 struct EnvState {
     PMCResource ptr;
@@ -148,4 +157,98 @@ struct EnvState {
         );
         return air_density;
     }
+
+    static auto air_molar_density(const EnvState &self) {
+        double air_molar_density;
+
+        f_env_state_air_molar_dens(
+            self.ptr.f_arg(),
+            &air_molar_density
+        );
+        return air_molar_density;
+    }
+
+    static void set_latitude(const EnvState &self, const double latitude) {
+        f_env_state_set_latitude(
+            self.ptr.f_arg(),
+            &latitude
+        );
+    }
+
+    static auto get_latitude(const EnvState &self) {
+        double latitude;
+
+        f_env_state_get_latitude(
+            self.ptr.f_arg(),
+            &latitude
+        );
+        return latitude;
+    }
+
+    static void set_longitude(const EnvState &self, const double longitude) {
+        f_env_state_set_longitude(
+            self.ptr.f_arg(),
+            &longitude
+        );
+    }
+
+    static auto get_longitude(const EnvState &self) {
+        double longitude;
+
+        f_env_state_get_longitude(
+            self.ptr.f_arg(),
+            &longitude
+        );
+        return longitude;
+    }
+
+    static void set_altitude(const EnvState &self, const double altitude) {
+        f_env_state_set_altitude(
+            self.ptr.f_arg(),
+            &altitude
+        );
+    }
+
+    static auto get_altitude(const EnvState &self) {
+        double altitude;
+
+        f_env_state_get_altitude(
+            self.ptr.f_arg(),
+            &altitude
+        );
+        return altitude;
+    }
+
+    static auto ppb_to_conc(const EnvState &self, const double ppb) {
+        double conc;
+
+        f_env_state_ppb_to_conc(
+            self.ptr.f_arg(),
+            &ppb,
+            &conc
+        );
+        return conc;
+    }
+
+    static auto conc_to_ppb(const EnvState &self, const double conc) {
+        double ppb;
+
+        f_env_state_conc_to_ppb(
+            self.ptr.f_arg(),
+            &conc,
+            &ppb
+        );
+        return ppb;
+    }
+
+    static auto sat_vapor_pressure(const EnvState &self) {
+        double sat_vapor_pressure;
+
+        f_env_state_sat_vapor_pressure(
+            self.ptr.f_arg(),
+            &sat_vapor_pressure
+        );
+        return sat_vapor_pressure;
+    }
+
 };

src/pypartmc.cpp

@@ -424,10 +424,22 @@ NB_MODULE(_PyPartMC, m) {
             "Box height (m).")
         .def_prop_rw("pressure", &EnvState::get_pressure, &EnvState::set_pressure,
             "Ambient pressure (Pa).")
+        .def_prop_rw("latitude", &EnvState::get_latitude, &EnvState::set_latitude,
+            "Latitude (degrees).")
+        .def_prop_rw("longitude", &EnvState::get_longitude, &EnvState::set_longitude,
+            "Longitude (degrees).")
+        .def_prop_rw("altitude", &EnvState::get_altitude, &EnvState::set_altitude,
+            "Altitude (m).")
         .def_prop_ro("air_density", &EnvState::air_density,
             "Air density (kg m^{-3}).")
+        .def_prop_ro("air_molar_density", &EnvState::air_molar_density,
+            "Air molar density (mol m^{-3}).")
         .def_prop_rw("additive_kernel_coefficient", &EnvState::get_additive_kernel_coefficient, &EnvState::set_additive_kernel_coefficient,
             "Scaling coefficient for additive coagulation kernel.")
+        .def("ppb_to_conc", &EnvState::ppb_to_conc, "Convert (ppb) to (molecules m^{-3}).")
+        .def("conc_to_ppb", &EnvState::conc_to_ppb, "Convert (molecules m^{-3}) to (ppb).")
+        .def_prop_ro("sat_vapor_pressure", &EnvState::sat_vapor_pressure,
+            "Returns the current saturation vapor pressure (Pa).")
     ;
 
     nb::class_<Photolysis>(m,

tests/test_env_state.py

@@ -6,6 +6,7 @@
 
 import gc
 
+import numpy as np
 import pytest
 
 import PyPartMC as ppmc
@@ -72,6 +73,42 @@ def test_pressure():
         # assert
         assert value == sut.pressure
 
+    @staticmethod
+    def test_latitude():
+        # arrange
+        sut = ppmc.EnvState(ENV_STATE_CTOR_ARG_MINIMAL)
+        value = 40.0
+
+        # act
+        sut.latitude = value
+
+        # assert
+        assert value == sut.latitude
+
+    @staticmethod
+    def test_longitude():
+        # arrange
+        sut = ppmc.EnvState(ENV_STATE_CTOR_ARG_MINIMAL)
+        value = 180.0
+
+        # act
+        sut.longitude = value
+
+        # assert
+        assert value == sut.longitude
+
+    @staticmethod
+    def test_altitude():
+        # arrange
+        sut = ppmc.EnvState(ENV_STATE_CTOR_ARG_MINIMAL)
+        value = 200.0
+
+        # act
+        sut.altitude = value
+
+        # assert
+        assert value == sut.altitude
+
     @staticmethod
     def test_additive_kernel_coefficient():
         # arrange
@@ -119,3 +156,50 @@ def test_air_density():
 
         # assert
         assert 1 * si.kg / si.m**3 < env_state.air_density < 1.5 * si.kg / si.m**3
+
+    @staticmethod
+    def test_air_molar_density():
+        # arrange
+        gas_data = ppmc.GasData(GAS_DATA_CTOR_ARG_MINIMAL)
+        aero_data = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        scenario = ppmc.Scenario(gas_data, aero_data, SCENARIO_CTOR_ARG_MINIMAL)
+        env_state = ppmc.EnvState(ENV_STATE_CTOR_ARG_MINIMAL)
+        scenario.init_env_state(env_state, 0.0)
+
+        # assert
+        assert (
+            1 * si.mol / si.m**3 < env_state.air_molar_density < 100 * si.mol / si.m**3
+        )
+
+    @staticmethod
+    def test_conc_ppb_conversions():
+        # arrange
+        gas_data = ppmc.GasData(GAS_DATA_CTOR_ARG_MINIMAL)
+        aero_data = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        scenario = ppmc.Scenario(gas_data, aero_data, SCENARIO_CTOR_ARG_MINIMAL)
+        env_state = ppmc.EnvState(ENV_STATE_CTOR_ARG_MINIMAL)
+        scenario.init_env_state(env_state, 0.0)
+
+        # act
+        conc_orig = 1.0
+        ppb = env_state.conc_to_ppb(conc_orig)
+        ppb_orig = 1.0
+        conc = env_state.ppb_to_conc(ppb_orig)
+
+        # assert
+        assert ppb < conc_orig
+        assert ppb_orig < conc
+        np.testing.assert_almost_equal(env_state.ppb_to_conc(ppb), conc_orig)
+        np.testing.assert_almost_equal(env_state.conc_to_ppb(conc), ppb_orig)
+
+    @staticmethod
+    def test_sat_vapor_pressure():
+        # arrange
+        gas_data = ppmc.GasData(GAS_DATA_CTOR_ARG_MINIMAL)
+        aero_data = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
+        scenario = ppmc.Scenario(gas_data, aero_data, SCENARIO_CTOR_ARG_MINIMAL)
+        env_state = ppmc.EnvState(ENV_STATE_CTOR_ARG_MINIMAL)
+        scenario.init_env_state(env_state, 0.0)
+
+        # assert
+        assert env_state.sat_vapor_pressure > 0.0