settings file can adjust default condensation params

examples/ModernEarth/settings.yaml

@@ -35,6 +35,9 @@ planet:
     # If true, then water will condense.
     water-condensation: false
 
+particles:
+- {name: H2Oaer, RH-condensation: 0.5}
+
 # Specifies boundary conditions. If a species is not specified, then
 # the model assumes zero-flux boundary conditions at the top and
 # bottom of the atmosphere

examples/ModernEarth/settings_Atmosphere.yaml

@@ -37,6 +37,9 @@ planet:
     # If true, then water will condense.
     water-condensation: false
 
+particles:
+- {name: H2Oaer, RH-condensation: 0.5}
+
 # Specifies boundary conditions. If a species is not specified, then
 # the model assumes zero-flux boundary conditions at the top and
 # bottom of the atmosphere

src/input/photochem_input_read.f90

@@ -768,6 +768,17 @@ subroutine unpack_settings(infile, s, dat, var, err)
     !!!!!!!!!!!!!!!!!
     ! Condensation rate parameters. size is zero when there are no particles
     allocate(var%cond_params(dat%np))
+    ! Replace default values with values from settings file, if needed
+    if (allocated(s%particles) .and. dat%there_are_particles) then
+      do i = 1,size(s%particles)
+        ind = findloc(dat%species_names(1:dat%np),s%particles(i)%name)
+        if (ind(1) == 0) then
+          err = 'Particle '//s%particles(i)%name//' in the settings file is not a particle in the reaction file.'
+          return
+        endif
+        var%cond_params(ind(1)) = s%particles(i)%params
+      enddo
+    endif
 
     !!!!!!!!!!!!!!!!!!!!!!!!!!!
     !!! boundary-conditions !!!

src/photochem_types.f90

@@ -30,7 +30,21 @@ module photochem_types ! make a giant IO object
     real(dp) :: den
     real(dp) :: press
   end type
+
+  !> Condensation parameters
+  type :: CondensationParameters
+    real(dp) :: k_cond = 100.0_dp !! rate coefficient for condensation
+    real(dp) :: k_evap = 10.0_dp !! rate coefficient for evaporation
+    real(dp) :: RHc = 1.0_dp !! RH where condensation occurs
+    real(dp) :: smooth_factor = 0.2_dp !! A factor that smooths condensation/evaporation 
+                                       !! rate to prevents stiffness
+  end type
 
+  type :: SettingsParticle
+    character(:), allocatable :: name
+    type(CondensationParameters) :: params
+  endtype
+
   type :: PhotoSettings
     character(:), allocatable :: filename
 
@@ -69,6 +83,9 @@ module photochem_types ! make a giant IO object
     real(dp) :: rainfall_rate
     character(s_str_len), allocatable :: rainout_species(:)
     real(dp) :: trop_alt
+
+    ! particles
+    type(SettingsParticle), allocatable :: particles(:)
 
     ! boundary-conditions
     type(SettingsBC), allocatable :: ubcs(:)
@@ -367,15 +384,6 @@ subroutine time_dependent_rate_fcn(tn, nz, rate)
     integer :: LH !! H index
 
   end type
-
-  !> Condensation parameters
-  type :: CondensationParameters
-    real(dp) :: k_cond = 100.0_dp !! rate coefficient for condensation
-    real(dp) :: k_evap = 10.0_dp !! rate coefficient for evaporation
-    real(dp) :: RHc = 1.0_dp !! RH where condensation occurs
-    real(dp) :: smooth_factor = 0.2_dp !! A factor that smooths condensation/evaporation 
-                                       !! rate to prevents stiffness
-  end type
 
   type :: PhotochemVars
     ! PhotochemVars contains information that can change between

src/photochem_types_create.f90

@@ -47,6 +47,7 @@ function unpack_PhotoSettings(root, filename, err) result(s)
     character(:), allocatable :: temp_char
     logical :: success
     integer :: i, j
+    real(dp) :: tmp_real
 
     ! filename
     s%filename = filename
@@ -233,6 +234,7 @@ function unpack_PhotoSettings(root, filename, err) result(s)
     if (s%gas_rainout) then
       nullify(list)
       list => tmp2%get_list('rainout-species', required = .false., error = io_err)
+      if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
       if (associated(list)) then
         call unpack_string_list(list, s%rainout_species, err)
         if (allocated(err)) return
@@ -257,6 +259,61 @@ function unpack_PhotoSettings(root, filename, err) result(s)
       endif
 
     endif
+
+    ! Particles
+    nullify(list)
+    list => root%get_list('particles',.false.,error=io_err)
+    if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
+    if (associated(list)) then
+      allocate(s%particles(list%size()))
+      i = 1
+      item => list%first
+      do while (associated(item))
+
+        select type (e => item%node)
+        class is (type_dictionary)
+          s%particles(i)%name = e%get_string('name', error=io_err)
+          if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
+
+          tmp_real = s%particles(i)%params%k_cond
+          s%particles(i)%params%k_cond = e%get_real('condensation-rate', default=tmp_real, error=io_err)
+          if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
+
+          tmp_real = s%particles(i)%params%k_evap
+          s%particles(i)%params%k_evap = e%get_real('evaporation-rate', default=tmp_real, error=io_err)
+          if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
+
+          tmp_real = s%particles(i)%params%RHc
+          s%particles(i)%params%RHc = e%get_real('RH-condensation', default=tmp_real, error=io_err)
+          if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
+
+          tmp_real = s%particles(i)%params%smooth_factor
+          s%particles(i)%params%smooth_factor = e%get_real('smooth-factor', default=tmp_real, error=io_err)
+          if (allocated(io_err)) then; err = trim(filename)//trim(io_err%message); return; endif
+
+        class default
+          err = "IOError: Particles must be a list of dictionaries"
+          return
+        end select 
+
+        i = i + 1
+        item => item%next
+      enddo
+
+      block
+        character(s_str_len), allocatable :: names(:)
+        allocate(names(size(s%particles)))
+        do i = 1,size(names)
+          names(i) = s%particles(i)%name
+        enddo
+        i = check_for_duplicates(names)
+        if (i /= 0) then
+          err = '"'//trim(names(i))//'" is a duplicate particle in '//trim(filename)
+          return
+        endif
+      endblock
+
+    endif
 
     !!!!!!!!!!!!!!!!!!!!!!!!!!!
     !!! boundary-conditions !!!

tests/testevo.f90

@@ -25,11 +25,7 @@ subroutine main_()
       print*,trim(err)
       stop 1
     endif
-
-    ! Change RH to 0.5.
-    ind = findloc(pc%dat%species_names, 'H2Oaer', 1)
-    pc%var%cond_params(ind)%RHc = 0.5_dp
-
+
     ! Initialize stepper
     call pc%initialize_stepper(pc%var%usol_init, err)
     if (allocated(err)) then

tests/testrun.f90

@@ -26,10 +26,6 @@ subroutine main_()
       stop 1
     endif
 
-    ! Change RH to 0.5.
-    ind = findloc(pc%dat%species_names, 'H2Oaer', 1)
-    pc%var%cond_params(ind)%RHc = 0.5_dp
-
     ! Initialize stepper
     call pc%initialize_stepper(pc%var%usol_init, err)
     if (allocated(err)) then