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rename, remove boilerplate
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@mattldawson
mattldawson committed Feb 21, 2025
1 parent 8b621a5 commit f9e0d8d
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253 changes: 130 additions & 123 deletions src/chemistry/aerosol/cloud_aqueous_chemistry.F90
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,13 @@
!----------------------------------------------------------------------------------
! Cloud aqueous chemistry
!
! The purpose of this module is to calculate the sulfate formation due to various
! oxidation/condensation pathways of cloud chemistry. These pathways include:
! - SO2 oxidation by O3
! - SO2 oxidation by H2O2
! - H2SO4 condensation
! Updated gas and aqueous species concentrations along with cloud pH changes are
! calculated.
!----------------------------------------------------------------------------------
module cloud_aqueous_chemistry

Expand All @@ -14,25 +22,37 @@ module cloud_aqueous_chemistry
implicit none

private
public :: sox_inti, setsox
public :: has_sox
public :: initialize, calculate
public :: do_cloud_aqueous_chemistry

logical :: inv_o3
integer :: id_msa
logical :: do_cloud_aqueous_chemistry = .false.

integer :: id_so2, id_nh3, id_hno3, id_h2o2, id_o3, id_ho2
integer :: id_so4, id_h2so4
integer, parameter :: CLOUD_INDEX_UNDEFINED = -1

logical :: has_sox = .true.
logical :: inv_so2, inv_nh3, inv_hno3, inv_h2o2, inv_ox, inv_nh4no3, inv_ho2
! Cloud chemistry species information
type :: cloud_species_t
logical :: is_constant_ = .false.
integer :: state_index_ = CLOUD_INDEX_UNDEFINED
character(len=:), allocatable :: name_
contains
procedure :: exists => cloud_species_exists
procedure :: mixing_ratio => cloud_species_get_mixing_ratio
end type cloud_species_t

interface cloud_species_t
module procedure :: cloud_species_constructor
end interface cloud_species_t

type(cloud_species_t) :: so2, nh3, hno3, h2o2, o3, ho2, msa, so4, h2so4

! TODO: Figure out what this flag is for
logical :: cloud_borne = .false.

contains

!-----------------------------------------------------------------------
!-----------------------------------------------------------------------
subroutine sox_inti
subroutine initialize()
!-----------------------------------------------------------------------
! ... initialize the hetero sox routine
!-----------------------------------------------------------------------
Expand All @@ -57,94 +77,54 @@ subroutine sox_inti
! ... get species indicies
!-----------------------------------------------------------------

so2 = cloud_species_t( 'SO2' )
nh3 = cloud_species_t( 'NH3' )
hno3 = cloud_species_t( 'HNO3' )
h2o2 = cloud_species_t( 'H2O2' )
o3 = cloud_species_t( 'O3' )
ho2 = cloud_species_t( 'HO2' )
msa = cloud_species_t( 'MSA' )
so4 = cloud_species_t( 'SO4' )
h2so4 = cloud_species_t( 'H2SO4' )

do_cloud_aqueous_chemistry = so2%exists() .and. h2o2%exists() .and. &
o3%exists() .and. ho2%exists()
if (cloud_borne) then
id_h2so4 = get_spc_ndx( 'H2SO4' )
else
id_so4 = get_spc_ndx( 'SO4' )
endif
id_msa = get_spc_ndx( 'MSA' )

inv_so2 = .false.
id_so2 = get_inv_ndx( 'SO2' )
inv_so2 = id_so2 > 0
if ( .not. inv_so2 ) then
id_so2 = get_spc_ndx( 'SO2' )
endif

inv_NH3 = .false.
id_NH3 = get_inv_ndx( 'NH3' )
inv_NH3 = id_NH3 > 0
if ( .not. inv_NH3 ) then
id_NH3 = get_spc_ndx( 'NH3' )
endif

inv_HNO3 = .false.
id_HNO3 = get_inv_ndx( 'HNO3' )
inv_HNO3 = id_hno3 > 0
if ( .not. inv_HNO3 ) then
id_HNO3 = get_spc_ndx( 'HNO3' )
endif

inv_H2O2 = .false.
id_H2O2 = get_inv_ndx( 'H2O2' )
inv_H2O2 = id_H2O2 > 0
if ( .not. inv_H2O2 ) then
id_H2O2 = get_spc_ndx( 'H2O2' )
endif

inv_HO2 = .false.
id_HO2 = get_inv_ndx( 'HO2' )
inv_HO2 = id_HO2 > 0
if ( .not. inv_HO2 ) then
id_HO2 = get_spc_ndx( 'HO2' )
endif

inv_o3 = get_inv_ndx( 'O3' ) > 0
if (inv_o3) then
id_o3 = get_inv_ndx( 'O3' )
do_cloud_aqueous_chemistry = do_cloud_aqueous_chemistry .and. &
h2so4%exists()
else
id_o3 = get_spc_ndx( 'O3' )
endif
inv_ho2 = get_inv_ndx( 'HO2' ) > 0
if (inv_ho2) then
id_ho2 = get_inv_ndx( 'HO2' )
else
id_ho2 = get_spc_ndx( 'HO2' )
endif

has_sox = (id_so2>0) .and. (id_h2o2>0) .and. (id_o3>0) .and. (id_ho2>0)
if (cloud_borne) then
has_sox = has_sox .and. (id_h2so4>0)
else
has_sox = has_sox .and. (id_so4>0) .and. (id_nh3>0)
do_cloud_aqueous_chemistry = do_cloud_aqueous_chemistry .and. &
so4%exists() .and. nh3%exists()
endif

if (masterproc) then
write(iulog,*) 'sox_inti: has_sox = ',has_sox
write(iulog,*) 'cloud_aqueous_chemistry_init: '//&
'do_cloud_aqueous_chemistry = ',&
do_cloud_aqueous_chemistry
endif

if( has_sox ) then
if( do_cloud_aqueous_chemistry ) then
if (masterproc) then
write(iulog,*) '-----------------------------------------'
write(iulog,*) ' mo_setsox will do sox aerosols'
write(iulog,*) ' cloud aqueous chemistry is active'
write(iulog,*) '-----------------------------------------'
endif
else
if (masterproc) then
write(iulog,*) '-----------------------------------------'
write(iulog,*) ' mo_setsox will not do sox aerosols'
write(iulog,*) ' cloud aqueous chemistry is inactive'
write(iulog,*) '-----------------------------------------'
endif
return
end if

call sox_cldaero_init()

end subroutine sox_inti
end subroutine initialize

!-----------------------------------------------------------------------
!-----------------------------------------------------------------------
subroutine setsox( state, &
subroutine calculate( state, &
pbuf, &
ncol, &
lchnk, &
Expand Down Expand Up @@ -335,57 +315,20 @@ subroutine setsox( state, &
xso4c => cldconc%so4c
xnh4c => cldconc%nh4c
xno3c => cldconc%no3c

xso4(:,:) = 0._r8
xno3(:,:) = 0._r8
xnh4(:,:) = 0._r8

do k = 1,pver
xph(:,k) = xph0 ! initial PH value

if ( inv_so2 ) then
xso2 (:,k) = invariants(:,k,id_so2)/xhnm(:,k) ! mixing ratio
else
xso2 (:,k) = qin(:,k,id_so2) ! mixing ratio
endif

if (id_hno3 > 0) then
xhno3(:,k) = qin(:,k,id_hno3)
else
xhno3(:,k) = 0.0_r8
endif

if ( inv_h2o2 ) then
xh2o2 (:,k) = invariants(:,k,id_h2o2)/xhnm(:,k) ! mixing ratio
else
xh2o2 (:,k) = qin(:,k,id_h2o2) ! mixing ratio
endif

if (id_nh3 > 0) then
xnh3 (:,k) = qin(:,k,id_nh3)
else
xnh3 (:,k) = 0.0_r8
endif

if ( inv_o3 ) then
xo3 (:,k) = invariants(:,k,id_o3)/xhnm(:,k) ! mixing ratio
else
xo3 (:,k) = qin(:,k,id_o3) ! mixing ratio
endif
if ( inv_ho2 ) then
xho2 (:,k) = invariants(:,k,id_ho2)/xhnm(:,k)! mixing ratio
else
xho2 (:,k) = qin(:,k,id_ho2) ! mixing ratio
endif

if (cloud_borne) then
xh2so4(:,k) = qin(:,k,id_h2so4)
else
xso4 (:,k) = qin(:,k,id_so4) ! mixing ratio
endif
if (id_msa > 0) xmsa (:,k) = qin(:,k,id_msa)

end do
call so2%mixing_ratio( qin, invariants, xhnm, xso2 )
call nh3%mixing_ratio( qin, invariants, xhnm, xnh3 )
call hno3%mixing_ratio( qin, invariants, xhnm, xhno3 )
call h2o2%mixing_ratio( qin, invariants, xhnm, xh2o2 )
call o3%mixing_ratio( qin, invariants, xhnm, xo3 )
call ho2%mixing_ratio( qin, invariants, xhnm, xho2 )
call msa%mixing_ratio( qin, invariants, xhnm, xmsa )
call so4%mixing_ratio( qin, invariants, xhnm, xso4 )
call h2so4%mixing_ratio( qin, invariants, xhnm, xh2so4 )

xph(:,:) = xph0 ! initial PH value

!-----------------------------------------------------------------
! ... Temperature dependent Henry constants
Expand Down Expand Up @@ -750,7 +693,7 @@ subroutine setsox( state, &
! ... nh3
!------------------------------------------------------------------------
px = henh3(i,k) * Ra * tz * xl
if (id_nh3>0) then
if (nh3%exists()) then
nh3g(i,k) = (xnh3(i,k)+xnh4(i,k))/(1._r8+ px)
else
nh3g(i,k) = 0._r8
Expand Down Expand Up @@ -896,7 +839,71 @@ subroutine setsox( state, &

call sox_cldaero_destroy_obj(cldconc)

end subroutine setsox
end subroutine calculate

!-------------------------------------------------------------------------------
!
! Support routines to be moved to separate modules
!
!-------------------------------------------------------------------------------

!-------------------------------------------------------------------------------
! Creates a cloud species object with state indices
function cloud_species_constructor( species_name ) result( this )

use mo_chem_utls, only : get_spc_ndx, get_inv_ndx

type(cloud_species_t) :: this
character(len=*), intent(in) :: species_name

this%name_ = species_name
this%state_index_ = get_inv_ndx( species_name )
this%is_constant_ = this%state_index_ > 0
if ( .not. this%is_constant_ ) &
this%state_index_ = get_spc_ndx( species_name )
if ( this%state_index_ <= 0 ) this%state_index_ = CLOUD_INDEX_UNDEFINED

end function cloud_species_constructor

!-------------------------------------------------------------------------------
! Returns whether a cloud species is defined
logical function cloud_species_exists( this )

class(cloud_species_t), intent(in) :: this

cloud_species_exists = this%state_index_ .ne. CLOUD_INDEX_UNDEFINED

end function cloud_species_exists

!-------------------------------------------------------------------------------
! Returns the mixing ratio for a cloud species
!
! Constant species use the fixed number concentration and the air density
! to calculate the mixing ratio. Time-varying species simply return the
! mixing ratio from the state array.
!
! For species that are not defined, the mixing ratio is set to zero.
subroutine cloud_species_get_mixing_ratio( this, mixing_ratios, &
fixed_concentrations, air_density, mixing_ratio )

class(cloud_species_t), intent(in) :: this
real(r8), intent(in) :: mixing_ratios(:,:,:) ! all mixing ratios (kg kg-1) [column, layer, species]
real(r8), intent(in) :: fixed_concentrations(:,:,:) ! all fixed concentrations (kg m-3) [column, layer, species]
real(r8), intent(in) :: air_density(:,:) ! air density (kg m-3) [column, layer]
real(r8), intent(out) :: mixing_ratio(:,:) ! species mixing ratio (kg kg-1) [column, layer]

if ( this%state_index_ == CLOUD_INDEX_UNDEFINED ) then
mixing_ratio(:,:) = 0._r8
return
end if
if ( this%is_constant_ ) then
mixing_ratio(:,:) = fixed_concentrations(:,:,this%state_index_) &
/ air_density(:,:)
else
mixing_ratio(:,:) = mixing_ratios(:,:,this%state_index_)
end if

end subroutine cloud_species_get_mixing_ratio

end module cloud_aqueous_chemistry

14 changes: 8 additions & 6 deletions test/chemistry/cloud_aqueous_chemistry/test_cloud_aqueous_chemistry.F90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -57,7 +57,8 @@ subroutine test_as_primary_rank_against_snapshot()
use spmd_utils, only: masterproc
use physics_buffer, only: physics_buffer_desc
use physics_types, only: physics_state
use cloud_aqueous_chemistry, only: sox_inti, setsox
use cloud_aqueous_chemistry, only: sox_inti => initialize, &
setsox => calculate

type(chemistry_args), allocatable :: chem_args(:), expected_outputs(:)
type(physics_buffer_desc), pointer :: pbuf(:)
Expand Down Expand Up @@ -111,7 +112,8 @@ subroutine test_as_other_rank_against_snapshot()
use spmd_utils, only: masterproc
use physics_buffer, only: physics_buffer_desc
use physics_types, only: physics_state
use cloud_aqueous_chemistry, only: sox_inti, setsox
use cloud_aqueous_chemistry, only: sox_inti => initialize, &
setsox => calculate

type(chemistry_args), allocatable :: chem_args(:), expected_outputs(:)
type(physics_buffer_desc), pointer :: pbuf(:)
Expand Down Expand Up @@ -165,8 +167,8 @@ subroutine test_as_primary_against_original_module()
use spmd_utils, only: masterproc
use physics_buffer, only: physics_buffer_desc
use physics_types, only: physics_state
use cloud_aqueous_chemistry, only: new_sox_inti => sox_inti, &
new_setsox => setsox
use cloud_aqueous_chemistry, only: new_sox_inti => initialize, &
new_setsox => calculate
use mo_setsox, only: old_sox_inti => sox_inti, old_setsox => setsox

type(chemistry_args), allocatable :: new_args(:), old_args(:)
Expand Down Expand Up @@ -248,8 +250,8 @@ subroutine test_as_other_rank_against_original_module()
use spmd_utils, only: masterproc
use physics_buffer, only: physics_buffer_desc
use physics_types, only: physics_state
use cloud_aqueous_chemistry, only: new_sox_inti => sox_inti, &
new_setsox => setsox
use cloud_aqueous_chemistry, only: new_sox_inti => initialize, &
new_setsox => calculate
use mo_setsox, only: old_sox_inti => sox_inti, old_setsox => setsox

type(chemistry_args), allocatable :: new_args(:), old_args(:)
Expand Down

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