PyPartMC 2.0.0rc15__tar.gz → 2.0.1__tar.gz

{pypartmc-2.0.0rc15 → pypartmc-2.0.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: PyPartMC
-Version: 2.0.0rc15
+Version: 2.0.1
 Summary: Python interface to PartMC
 Author-Email: "https://github.com/open-atmos/PyPartMC/graphs/contributors" <nriemer@illinois.edu>
 License-Expression: GPL-3.0

{pypartmc-2.0.0rc15 → pypartmc-2.0.1}/gitmodules/partmc/src/aero_state.F90

@@ -1367,7 +1367,7 @@ contains
        particle_frozen(i_part) = aero_state%apa%particle(i_part)%frozen
     end do
 
-    aero_state_frozen_fraction = sum(pack(particle_num_concs, particle_frozen)) &
+    aero_state_frozen_fraction = sum(particle_num_concs, mask=particle_frozen) &
          / sum(particle_num_concs)
 
   end function aero_state_frozen_fraction

{pypartmc-2.0.0rc15 → pypartmc-2.0.1}/gitmodules/partmc/src/env_state.F90

@@ -646,71 +646,53 @@ contains
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  !> compute saturated vapor pressure (units : Pa) with respective to water
-  !> Formula (10) from [Murphy & Koop, 2004]  (https://doi.org/10.1256/qj.04.94)
-  real(kind=dp) function env_state_saturated_vapor_pressure_water(T)
+  !> Computes saturated vapor pressure (Pa) with respect to water using Eq.
+  !> (10) from [Murphy & Koop, 2004] (https://doi.org/10.1256/qj.04.94)
+  real(kind=dp) function env_state_saturated_vapor_pressure_wrt_water(T)
 
     !> Temperature (K)
     real(kind=dp), intent(in) :: T
 
     real(kind=dp) :: tmp
 
-
-    call warn_assert_msg(571128376, (T > 123) .and. (T < 332), &
-            "The environment temperature is less then 123K or larger than "&
-            "332K, the subroutine env_state_saturated_vapor_pressure_water"&
+    call warn_assert_msg(571128376, (T > 123d0) .and. (T < 332d0), &
+            "The environment temperature is less than 123K or larger than "&
+            "332K, the subroutine env_state_saturated_vapor_pressure_wrt_water"&
             " isn't applicable")
 
-    tmp = 54.842763 &
-        - 6763.22 / T &
-        - 4.210 * log(T) &
-        + 0.000367 * T &
-        + tanh( 0.0415 * (T - 218.8)) &
-            * (53.878 - 1331.22 / T - 9.44523 * log(T) + 0.014025 * T)
-    env_state_saturated_vapor_pressure_water = exp(tmp)
+    tmp = 54.842763d0 &
+        - 6763.22d0 / T &
+        - 4.210d0 * log(T) &
+        + 0.000367d0 * T &
+        + tanh( 0.0415d0 * (T - 218.8d0)) &
+            * (53.878d0 - 1331.22d0 / T - 9.44523d0 * log(T) + 0.014025d0 * T)
+    env_state_saturated_vapor_pressure_wrt_water = exp(tmp)
 
-  end function env_state_saturated_vapor_pressure_water
+  end function env_state_saturated_vapor_pressure_wrt_water
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  !> Compute saturated vapor pressure (units : Pa) with respective to ice
-  !> Formula (7) from [Murphy & Koop, 2004]  (https://doi.org/10.1256/qj.04.94)
-  real(kind=dp) function env_state_saturated_vapor_pressure_ice(T)
+  !> Computes saturated vapor pressure (Pa) with respect to ice using Eq. (7)
+  !> from [Murphy & Koop, 2004] (https://doi.org/10.1256/qj.04.94).
+  real(kind=dp) function env_state_saturated_vapor_pressure_wrt_ice(T)
 
     !> Temperature (K)
     real(kind=dp), intent(in) :: T
 
     real(kind=dp) :: tmp
 
-    call warn_assert_msg(482130832, T > 110, &
-         "The environment temperature is less then 110K, "&
-         "the subroutine env_state_saturated_vapor_pressure_water"&
+    call warn_assert_msg(482130832, T > 110d0, &
+         "The environment temperature is less than 110K, "&
+         "the subroutine env_state_saturated_vapor_pressure_wrt_ice"&
          " isn't applicable")
 
-    tmp = 9.550426 &
-        - 5723.265 / T &
-        + 3.53068 * log(T) &
-        - 0.00728332 * T
-    env_state_saturated_vapor_pressure_ice = exp(tmp)
-
-  end function env_state_saturated_vapor_pressure_ice
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-  !> compute saturated vapor pressure (units : Pa) with respective to water
-  real(kind=dp) function env_state_saturated_vapor_pressure_water_2(T)
-
-    !> Temperature (K)
-    real(kind=dp), intent(in) :: T
-
-    real(kind=dp) :: tmp
-
-    env_state_saturated_vapor_pressure_water_2 = const%water_eq_vap_press &
-         * 10d0**(7.45d0 * (T - const%water_freeze_temp) &
-         / (T - 38d0))
-
-  end function env_state_saturated_vapor_pressure_water_2
+    tmp = 9.550426d0 &
+        - 5723.265d0 / T &
+        + 3.53068d0 * log(T) &
+        - 0.00728332d0 * T
+    env_state_saturated_vapor_pressure_wrt_ice = exp(tmp)
 
+  end function env_state_saturated_vapor_pressure_wrt_ice
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 

{pypartmc-2.0.0rc15 → pypartmc-2.0.1}/gitmodules/partmc/src/ice_nucleation.F90

@@ -18,23 +18,22 @@ module pmc_ice_nucleation
 
   !> Type code for an undefined or invalid immersion freezing scheme.
   integer, parameter :: IMMERSION_FREEZING_SCHEME_INVALID = 0
-  !> Type code for constant ice nucleation rate (J_het) immersion freezing scheme.
+  !> Type code for constant ice nucleation rate (J_het) immersion freezing
+  !> scheme.
   integer, parameter :: IMMERSION_FREEZING_SCHEME_CONST = 1
   !> Type code for the singular (INAS) immersion freezing scheme.
   integer, parameter :: IMMERSION_FREEZING_SCHEME_SINGULAR = 2
   !> Type code for the ABIFM immersion freezing scheme.
   integer, parameter :: IMMERSION_FREEZING_SCHEME_ABIFM = 3
 
-  !> Whether to use the binned-tau leaping algorithm for time-dependent scheme.
-  logical :: do_speedup = .true.
-
 contains
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
   !> Main subroutine for immersion freezing simulation.
   subroutine ice_nucleation_immersion_freezing(aero_state, aero_data, &
-       env_state, del_t, immersion_freezing_scheme_type, freezing_rate)
+       env_state, del_t, immersion_freezing_scheme_type, &
+       freezing_rate, do_freezing_naive, INAS_a, INAS_b)
 
     !> Aerosol state.
     type(aero_state_t), intent(inout) :: aero_state
@@ -48,68 +47,84 @@ contains
     integer, intent(in) :: immersion_freezing_scheme_type
     !> Freezing rate (only used for the constant rate scheme).
     real(kind=dp), intent(in) :: freezing_rate
-
-    !> Call the immersion freezing subroutine according to the immersion
-    !> freezing scheme.
+    !> Whether to use the naive algorithm for time-dependent scheme.
+    !> (If false, use the binned tau-leaping algorithm.)
+    logical, intent(in) :: do_freezing_naive
+    !> Slope parameter for the INAS parameterization (singular scheme only).
+    real(kind=dp), intent(in) :: INAS_a
+    !> Intercept parameter for the INAS parameterization (singular scheme only).
+    real(kind=dp), intent(in) :: INAS_b
+
+    ! Call the immersion freezing subroutine according to the immersion
+    ! freezing scheme.
     if (env_state%temp <= const%water_freeze_temp) then
        if ((immersion_freezing_scheme_type == IMMERSION_FREEZING_SCHEME_ABIFM) &
-            .OR. (immersion_freezing_scheme_type == IMMERSION_FREEZING_SCHEME_CONST)) then
-          if (do_speedup) then
-             call ice_nucleation_immersion_freezing_time_dependent( &
+            .OR. (immersion_freezing_scheme_type == &
+            IMMERSION_FREEZING_SCHEME_CONST)) then
+          if (do_freezing_naive) then
+             call ice_nucleation_immersion_freezing_time_dependent_naive( &
                   aero_state, aero_data, env_state, del_t, &
                   immersion_freezing_scheme_type, freezing_rate)
           else
-             call ice_nucleation_immersion_freezing_time_dependent_naive( &
+             call ice_nucleation_immersion_freezing_time_dependent( &
                   aero_state, aero_data, env_state, del_t, &
                   immersion_freezing_scheme_type, freezing_rate)
           end if
        else if (immersion_freezing_scheme_type == &
             IMMERSION_FREEZING_SCHEME_SINGULAR) then
+          call ice_nucleation_singular_initialize(aero_state, aero_data, &
+               INAS_a, INAS_b)
           call ice_nucleation_immersion_freezing_singular(aero_state, &
                aero_data, env_state)
        else
           call assert_msg(121370299, .false., &
-               'Error type of immersion freezing scheme')
-       endif
-    endif
+               'Invalid immersion freezing scheme type')
+       end if
+    end if
 
   end subroutine ice_nucleation_immersion_freezing
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  !> Initialization for the sigular scheme, sampling the freezing temperature
-  !> for each particles.
-  subroutine ice_nucleation_singular_initialize(aero_state, aero_data)
+  !> Initialization for the singular scheme, sampling the freezing
+  !> temperature for each particle.
+  subroutine ice_nucleation_singular_initialize(aero_state, aero_data, &
+       INAS_a, INAS_b)
 
     !> Aerosol state.
     type(aero_state_t), intent(inout) :: aero_state
     !> Aerosol data.
     type(aero_data_t), intent(in) :: aero_data
+    !> Slope parameter for the INAS parameterization.
+    real(kind=dp), intent(in) :: INAS_a
+    !> Intercept parameter for the INAS parameterization.
+    real(kind=dp), intent(in) :: INAS_b
 
     integer :: i_part
-    real(kind=dp) :: a_INAS, b_INAS, p, S, T0, temp
+    real(kind=dp) :: p, S, T0, temp
     real(kind=dp) :: aerosol_diameter
 
     T0 = const%water_freeze_temp
-    a_INAS = -0.517
-    b_INAS = 8.934
-    do i_part = 1, aero_state_n_part(aero_state)
-       aerosol_diameter = aero_particle_dry_diameter( &
-            aero_state%apa%particle(i_part), aero_data)
-       S = const%pi * aerosol_diameter **2
-       p = pmc_random()
-       temp = (log(1 - p) + exp(-S * exp(-a_INAS * T0 + b_INAS))) / (-S)
-       aero_state%apa%particle(i_part)%imf_temperature = T0 + (log(temp) &
-          - b_INAS) / a_INAS
+    do i_part = 1,aero_state_n_part(aero_state)
+       if (aero_state%apa%particle(i_part)%imf_temperature == 0d0) then
+          aerosol_diameter = aero_particle_dry_diameter( &
+               aero_state%apa%particle(i_part), aero_data)
+          S = const%pi * aerosol_diameter**2
+          p = pmc_random()
+          temp = (log(1d0 - p) + exp(-S * exp(-INAS_a * T0 + INAS_b))) / (-S)
+          aero_state%apa%particle(i_part)%imf_temperature = T0 + (log(temp) &
+             - INAS_b) / INAS_a
+       end if
     end do
+
   end subroutine ice_nucleation_singular_initialize
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
   !> Simulation for singular scheme, deciding whether to freeze for each
   !> particle. Run in each time step.
-  subroutine ice_nucleation_immersion_freezing_singular(aero_state, aero_data,&
-       env_state)
+  subroutine ice_nucleation_immersion_freezing_singular(aero_state, &
+       aero_data, env_state)
 
     !> Aerosol state.
     type(aero_state_t), intent(inout) :: aero_state
@@ -122,7 +137,8 @@ contains
         H2O_frac(:)
     integer :: i_part
 
-    ! FIXME: Do this to avoid compiler warning/error, fix it in the future.
+    ! Workaround: explicit allocate required before assignment to suppress
+    ! false-positive -Wuninitialized warnings from GCC
     allocate(total_masses(aero_state_n_part(aero_state)))
     allocate(H2O_masses(aero_state_n_part(aero_state)))
     allocate(H2O_frac(aero_state_n_part(aero_state)))
@@ -130,7 +146,7 @@ contains
     total_masses = aero_state_masses(aero_state, aero_data)
     H2O_masses = aero_state_masses(aero_state, aero_data, include=["H2O"])
     H2O_frac = H2O_masses / total_masses
-    do i_part = 1, aero_state_n_part(aero_state)
+    do i_part = 1,aero_state_n_part(aero_state)
        if (aero_state%apa%particle(i_part)%frozen) then
           cycle
        end if
@@ -139,24 +155,20 @@ contains
        end if
        if (env_state%temp <= &
             aero_state%apa%particle(i_part)%imf_temperature) then
-          aero_state%apa%particle(i_part)%frozen = .TRUE.
+          aero_state%apa%particle(i_part)%frozen = .true.
           aero_state%apa%particle(i_part)%den_ice = &
                const%reference_ice_density
           aero_state%apa%particle(i_part)%ice_shape_phi = 1d0
        end if
     end do
 
-    deallocate(total_masses)
-    deallocate(H2O_masses)
-    deallocate(H2O_frac)
-
   end subroutine ice_nucleation_immersion_freezing_singular
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
   !> Simulation for time-dependent scheme (e.g., ABIFM, constant rate),
   !> deciding whether to freeze for each particle. Run in each time step.
-  !> This subroutine applys the binned-tau leaping algorithm for speeding up.
+  !> This subroutine applies the binned-tau leaping algorithm for speeding up.
   subroutine ice_nucleation_immersion_freezing_time_dependent(aero_state, &
        aero_data, env_state, del_t, immersion_freezing_scheme_type, &
        freezing_rate)
@@ -171,9 +183,10 @@ contains
     real(kind=dp), intent(in) :: del_t
     !> Freezing rate (only used for the constant rate scheme).
     real(kind=dp), intent(in) :: freezing_rate
+    !> Immersion freezing scheme type.
+    integer, intent(in) :: immersion_freezing_scheme_type
 
     integer :: i_part, i_bin, i_class, n_bins, n_class
-    integer, intent(in) :: immersion_freezing_scheme_type
     real(kind=dp) :: a_w_ice, pis, pvs
     real(kind=dp) :: p_freeze
 
@@ -187,7 +200,8 @@ contains
     real(kind=dp) :: j_het_max
     integer :: rand_geo
 
-
+    ! Workaround: explicit allocate required before assignment to suppress
+    ! false-positive -Wuninitialized warnings from GCC
     allocate(total_masses(aero_state_n_part(aero_state)))
     allocate(H2O_masses(aero_state_n_part(aero_state)))
     allocate(H2O_frac(aero_state_n_part(aero_state)))
@@ -197,38 +211,41 @@ contains
     total_masses = aero_state_masses(aero_state, aero_data)
     H2O_masses = aero_state_masses(aero_state, aero_data, include=["H2O"])
     H2O_frac = H2O_masses / total_masses
-    pvs = env_state_saturated_vapor_pressure_water(env_state%temp)
-    pis = env_state_saturated_vapor_pressure_ice(env_state%temp)
+    pvs = env_state_saturated_vapor_pressure_wrt_water(env_state%temp)
+    pis = env_state_saturated_vapor_pressure_wrt_ice(env_state%temp)
     a_w_ice = pis / pvs
     if (immersion_freezing_scheme_type == IMMERSION_FREEZING_SCHEME_ABIFM) then
        call ABIFM_max_spec(aero_data, a_w_ice, i_spec_max, j_het_max)
-    endif
+    end if
 
     n_bins = aero_sorted_n_bin(aero_state%aero_sorted)
     n_class = aero_sorted_n_class(aero_state%aero_sorted)
 
-    loop_bins: do i_bin = 1, n_bins
-       loop_classes: do i_class = 1, n_class
+    if (immersion_freezing_scheme_type == IMMERSION_FREEZING_SCHEME_CONST) then
+       p_freeze_max = 1d0 - exp(-freezing_rate * del_t)
+    else
+       p_freeze_max = const%nan
+    end if
+
+    loop_bins: do i_bin = 1,n_bins
+       loop_classes: do i_class = 1,n_class
           n_parts_in_bin = integer_varray_n_entry(&
                aero_state%aero_sorted%size_class%inverse(i_bin, i_class))
           radius_max = aero_state%aero_sorted%bin_grid%edges(i_bin + 1)
           diameter_max = radius_max * 2
           if (immersion_freezing_scheme_type == &
                IMMERSION_FREEZING_SCHEME_ABIFM) then
-             p_freeze_max = ABIFM_Pfrz_max(diameter_max, aero_data, j_het_max, &
-                   del_t)
-          else if (immersion_freezing_scheme_type == &
-               IMMERSION_FREEZING_SCHEME_CONST) then
-             p_freeze_max = 1 - exp(freezing_rate * del_t)
-          endif
+             p_freeze_max = ABIFM_Pfrz_max(diameter_max, aero_data, &
+                   j_het_max, del_t)
+          end if
 
           k_th = n_parts_in_bin + 1
-          loop_choosed_particles: do while(.TRUE.)
+          loop_chosen_particles: do while(.true.)
              rand_geo = rand_geometric(p_freeze_max)
              k_th = k_th - rand_geo
              if (k_th <= 0) then
-                EXIT loop_choosed_particles
-             endif
+                EXIT loop_chosen_particles
+             end if
              i_part = aero_state%aero_sorted%size_class &
                   %inverse(i_bin, i_class)%entry(k_th)
              if (aero_state%apa%particle(i_part)%frozen) then
@@ -239,32 +256,28 @@ contains
              end if
              if (immersion_freezing_scheme_type == &
                   IMMERSION_FREEZING_SCHEME_ABIFM) then
-                p_freeze = ABIFM_Pfrz_particle( & 
+                p_freeze = ABIFM_Pfrz_particle( &
                      aero_state%apa%particle(i_part), aero_data, a_w_ice, del_t)
                 call warn_assert_msg(301184565, p_freeze <= p_freeze_max,&
                      "p_freeze > p_freeze_max.")
                 rand = pmc_random()
                 if (rand < p_freeze / p_freeze_max) then
-                   aero_state%apa%particle(i_part)%frozen = .TRUE.
+                   aero_state%apa%particle(i_part)%frozen = .true.
                    aero_state%apa%particle(i_part)%den_ice = &
                         const%reference_ice_density
                    aero_state%apa%particle(i_part)%ice_shape_phi = 1d0
 
-                endif
+                end if
              else
-                aero_state%apa%particle(i_part)%frozen = .TRUE.
+                aero_state%apa%particle(i_part)%frozen = .true.
                 aero_state%apa%particle(i_part)%den_ice = &
                      const%reference_ice_density
                 aero_state%apa%particle(i_part)%ice_shape_phi = 1d0
-             endif
-
-          enddo loop_choosed_particles
-       enddo loop_classes
-    enddo loop_bins
+             end if
 
-    deallocate(total_masses)
-    deallocate(H2O_masses)
-    deallocate(H2O_frac)
+          end do loop_chosen_particles
+       end do loop_classes
+    end do loop_bins
 
   end subroutine ice_nucleation_immersion_freezing_time_dependent
 
@@ -292,13 +305,13 @@ contains
 
     integer :: i_part
     real(kind=dp) :: a_w_ice, pis, pvs
-    real(kind=dp) :: p_freeze = 0
+    real(kind=dp) :: p_freeze
     real(kind=dp), allocatable :: H2O_masses(:), total_masses(:), &
          H2O_frac(:)
     real(kind=dp) :: rand
 
-
-    ! FIXME: Do this to avoid compiler warning/error, fix it in the future.
+    ! Workaround: explicit allocate required before assignment to suppress
+    ! false-positive -Wuninitialized warnings from GCC
     allocate(total_masses(aero_state_n_part(aero_state)))
     allocate(H2O_masses(aero_state_n_part(aero_state)))
     allocate(H2O_frac(aero_state_n_part(aero_state)))
@@ -307,11 +320,17 @@ contains
     H2O_masses = aero_state_masses(aero_state, aero_data, include=["H2O"])
     H2O_frac = H2O_masses / total_masses
 
-    pvs = env_state_saturated_vapor_pressure_water(env_state%temp)
-    pis = env_state_saturated_vapor_pressure_ice(env_state%temp)
+    pvs = env_state_saturated_vapor_pressure_wrt_water(env_state%temp)
+    pis = env_state_saturated_vapor_pressure_wrt_ice(env_state%temp)
     a_w_ice = pis / pvs
 
-    do i_part = 1, aero_state_n_part(aero_state)
+    if (immersion_freezing_scheme_type == IMMERSION_FREEZING_SCHEME_CONST) then
+       p_freeze = 1d0 - exp(-freezing_rate * del_t)
+    else
+       p_freeze = const%nan
+    end if
+
+    do i_part = 1,aero_state_n_part(aero_state)
        if (aero_state%apa%particle(i_part)%frozen) cycle
        if (H2O_frac(i_part) < const%imf_water_threshold) cycle
        rand = pmc_random()
@@ -320,30 +339,22 @@ contains
             IMMERSION_FREEZING_SCHEME_ABIFM) then
           p_freeze = ABIFM_Pfrz_particle(aero_state%apa%particle(i_part), &
                aero_data, a_w_ice, del_t)
-       else if (immersion_freezing_scheme_type == &
-            IMMERSION_FREEZING_SCHEME_CONST) then
-          p_freeze = 1 - exp(freezing_rate * del_t)
        end if
 
        if (rand < p_freeze) then
-          aero_state%apa%particle(i_part)%frozen = .TRUE.
+          aero_state%apa%particle(i_part)%frozen = .true.
           aero_state%apa%particle(i_part)%den_ice = &
                const%reference_ice_density
           aero_state%apa%particle(i_part)%ice_shape_phi = 1d0
        end if
     end do
 
-    deallocate(total_masses)
-    deallocate(H2O_masses)
-    deallocate(H2O_frac)
-
   end subroutine ice_nucleation_immersion_freezing_time_dependent_naive
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  !> This subroutine simulates the melting process.(Set frozen = .False.
-  !> for each particle once the temperature is higher than water freezing
-  !> tempearture)
+  !> Simulates melting: if the environmental temperature is above the freezing
+  !> temperature of water, all particles are set to be unfrozen.
   subroutine ice_nucleation_melting(aero_state, aero_data, env_state)
 
     !> Aerosol state.
@@ -356,10 +367,10 @@ contains
     integer :: i_part
 
     if (env_state%temp > const%water_freeze_temp) then
-       do i_part = 1, aero_state_n_part(aero_state)
-         aero_state%apa%particle(i_part)%frozen = .false.
-         aero_state%apa%particle(i_part)%den_ice = const%nan
-         aero_state%apa%particle(i_part)%ice_shape_phi = const%nan
+       do i_part = 1,aero_state_n_part(aero_state)
+          aero_state%apa%particle(i_part)%frozen = .false.
+          aero_state%apa%particle(i_part)%den_ice = const%nan
+          aero_state%apa%particle(i_part)%ice_shape_phi = const%nan
        end do
     end if
 
@@ -389,10 +400,9 @@ contains
     real(kind=dp) :: j_het, j_het_x_area
     integer :: i_spec
 
-    aerosol_diameter =  aero_particle_dry_diameter(aero_particle, aero_data)
-    immersed_surface_area = const%pi * aerosol_diameter **2
+    aerosol_diameter = aero_particle_dry_diameter(aero_particle, aero_data)
+    immersed_surface_area = const%pi * aerosol_diameter**2
 
-    total_vol = 0d0
     total_vol = aero_particle_dry_volume(aero_particle, aero_data)
 
     j_het_x_area = 0d0
@@ -400,20 +410,19 @@ contains
        if (i_spec == aero_data%i_water) cycle
        abifm_m = aero_data%abifm_m(i_spec)
        abifm_c = aero_data%abifm_c(i_spec)
-       j_het = 10 ** (abifm_m  * (1 - a_w_ice) + abifm_c) * 10000
+       j_het = 10d0**(abifm_m * (1d0 - a_w_ice) + abifm_c) * 10000d0
        surface_ratio = aero_particle%vol(i_spec) / total_vol
        j_het_x_area = j_het_x_area + j_het * immersed_surface_area * &
             surface_ratio
     end do
 
-    ABIFM_Pfrz_particle = 1 - exp(-j_het_x_area * del_t)
+    ABIFM_Pfrz_particle = 1d0 - exp(-j_het_x_area * del_t)
 
   end function ABIFM_Pfrz_particle
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  !> Calculating the heterogeneous ice nucleation rate coefficient
-  !> for each species, and fining the species having the largest rate.
+  !> Finding the maximum heterogeneous ice nucleation rate coefficient.
   subroutine ABIFM_max_spec(aero_data, a_w_ice, i_spec_max, j_het_max)
 
     !> Aerosol data.
@@ -434,7 +443,7 @@ contains
        if (i_spec == aero_data%i_water) cycle
        abifm_m = aero_data%abifm_m(i_spec)
        abifm_c = aero_data%abifm_c(i_spec)
-       j_het = 10 ** (abifm_m  * (1 - a_w_ice) + abifm_c) * 10000
+       j_het = 10d0**(abifm_m * (1d0 - a_w_ice) + abifm_c) * 10000d0
        if (j_het > j_het_max) then
           j_het_max = j_het
           i_spec_max = i_spec
@@ -462,36 +471,39 @@ contains
 
     real(kind=dp) :: immersed_surface_area
 
-    immersed_surface_area = const%pi * diameter_max **2
-    ABIFM_Pfrz_max = 1 - exp(-j_het_max * immersed_surface_area  * del_t)
+    immersed_surface_area = const%pi * diameter_max**2
+    ABIFM_Pfrz_max = 1d0 - exp(-j_het_max * immersed_surface_area * del_t)
 
   end function ABIFM_Pfrz_max
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  !> Read the specification for a kernel type from a spec file and
-  !> generate it.
+  !> Read the specification for immersion freezing scheme.
   subroutine spec_file_read_immersion_freezing_scheme_type(file, &
        immersion_freezing_scheme_type)
 
     !> Spec file.
     type(spec_file_t), intent(inout) :: file
-    !> Kernel type.
+    !> Immersion freezing scheme type.
     integer, intent(out) :: immersion_freezing_scheme_type
 
     character(len=SPEC_LINE_MAX_VAR_LEN) :: imf_scheme
 
-    !> \page input_format_immersion_freezing_scheme Input File Format: Immersion freezing scheme
+    !> \page input_format_imf_scheme Input File Format: Immersion Freezing Scheme
     !!
     !! The immersion freezing scheme is specified by the parameter:
-    !!   - \b immersion_freezing_scheme (string): the type of immersion freezing scheme
-    !!   must be one of: \c sedi for the gravitational sedimentation
-    !!   kernel; \c additive for the additive kernel; \c constant
-    !!   for the constant kernel; \c brown for the Brownian kernel,
-    !!   or \c zero for no immersion freezing
+    !!   - \b immersion_freezing_scheme (string): the type of
+    !!   immersion freezing scheme must be one of: 
+    !!   \c const for freezing with a constant freezing rate;
+    !!   \c singular for the INAS scheme based on singular perspective;
+    !!   \c ABIFM for the ABIFM scheme based on CNT perspective.
     !!
-    !! If \c immersion_freezing_scheme is \c additive, the kernel coefficient needs to be
-    !! provided using the \c additive_kernel_coeff parameter
+    !! If \c immersion_freezing_scheme is \c singular, the parameters INAS_a
+    !! and INAS_b need to be provided. 
+    !! If \c immersion_freezing_scheme is \c const, the parameter freezing_rate
+    !! needs to be provided.
+    !! If \c immersion_freezing_scheme is \c ABIFM or \c const, a logical
+    !! variable \c do_freezing_naive needs to be provided.
     !!
     !! See also:
     !!   - \ref spec_file_format --- the input file text format
@@ -510,4 +522,6 @@ contains
 
   end subroutine spec_file_read_immersion_freezing_scheme_type
 
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
 end module pmc_ice_nucleation

{pypartmc-2.0.0rc15 → pypartmc-2.0.1}/gitmodules/partmc/src/partmc.F90

@@ -418,7 +418,9 @@ contains
     !!   parameters must also be provided:
     !!   - \subpage input_format_nucleate
     !! - \b do_freezing (logical): whether to perform particle
-    !!   freezing.
+    !!   freezing. If \c do_freezing is \c yes, then the following
+    !!   parameters must also be provided:
+    !!   - \subpage input_format_imf_scheme
     !! - \b rand_init (integer): if greater than zero then use as
     !!   the seed for the random number generator, or if zero then
     !!   generate a random seed for the random number generator ---

{pypartmc-2.0.0rc15 → pypartmc-2.0.1}/gitmodules/partmc/src/rand.F90

@@ -222,7 +222,7 @@ contains
        prob_round = floor(val)
     else
        prob_round = ceiling(val)
-    endif
+    end if
 
   end function prob_round
 
@@ -754,7 +754,7 @@ contains
        do while( U.gt.P )
           rand_geometric = rand_geometric + 1
           U = pmc_random()
-       enddo
+       end do
     else
        U = pmc_random()
 
@@ -762,8 +762,8 @@ contains
           rand_geometric = 1 + INT( DLOG(U)/DLOG(1.0D0-P) )
        else
           rand_geometric = 1 + INT(-DLOG(U)/P)
-       endif
-    endif
+       end if
+    end if
 #endif
   end function rand_geometric
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!