File SO4chemCommon_Mod.F90¶
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module so4chemcommon_mod
use precision_mod, only: fp
! use precision_mod, only: fp
use error_mod, only: cc_success, cc_failure, cc_error, cc_warning, errormanagertype, &
error_invalid_config, error_invalid_state, error_not_found
use configmanager_mod, only: configmanagertype ! ConfigManager integration
use statemanager_mod, only: statemanagertype ! Add StateManager integration
implicit none
private
! Export types
public :: so4chemprocessconfig ! New unified process config
public :: so4chemconfig
public :: so4chemschemegocartconfig
! Export utility functions
public :: int_to_string
type :: so4chemconfig
! Process settings
character(len=32) :: scheme = 'gocart'
logical :: is_active = .true.
logical :: diagnostics = .false. ! Diagnostic switch
! Diagnostic species configuration
integer :: n_diagnostic_species = 0
character(len=32), allocatable :: diagnostic_species(:) ! User-defined species for diagnostics
integer, allocatable :: diagnostic_species_id(:) ! Indices mapping diagnostic_species to species_names
real(fp) :: dt_min = 1.0_fp ! Minimum time step (seconds)
real(fp) :: dt_max = 3600.0_fp ! Maximum time step (seconds)
! Species configuration
integer :: n_species = 0
character(len=32), allocatable :: species_names(:)
integer, allocatable :: species_indices(:) ! Indices of so4chem species in ChemState
! Species properties
real(fp), allocatable :: species_mw_g(:) ! mw_g for each species
! Diagnostic configuration
logical :: output_diagnostics = .true.
real(fp) :: diagnostic_frequency = 3600.0_fp ! Output frequency (seconds)
contains
procedure, public :: validate => validate_so4chem_config
procedure, public :: finalize => finalize_so4chem_config
procedure, public :: print_summary => print_so4chem_config_summary
end type so4chemconfig
type :: so4chemschemegocartconfig
! Scheme metadata
character(len=64) :: scheme_name = 'gocart'
character(len=256) :: description = 'GOCART SO2 to SO4 production scheme'
character(len=64) :: author = 'Wei Li'
character(len=16) :: algorithm_type = 'explicit'
! Process configuration
logical :: affects_full_column = .true. ! Full column processing
! Scheme parameters
logical :: update_so2 = .true. ! whether to update SO2 concentration based on chemical production/loss
! Required meteorological fields
integer :: n_required_met_fields = 16
character(len=32) :: required_met_fields(16)
contains
procedure, public :: validate => validate_gocart_config
procedure, public :: finalize => finalize_gocart_config
end type so4chemschemegocartconfig
type :: so4chemgocartpersistentstate
logical :: firsttime ! flag for first time step
integer :: nymd_last ! last day of H2O2 update
integer :: nhms_last_recycle ! last time step of H2O2 recycle
real(fp), allocatable :: xh2o2_init(:) ! H2O2 column initialization
end type so4chemgocartpersistentstate
type :: so4chemprocessconfig
! Process metadata
character(len=64) :: process_name = 'so4chem'
character(len=16) :: process_version = '1.0.0'
logical :: is_active = .true.
! Process-specific configuration (delegate to SO4chemConfig)
type(SO4chemConfig) :: so4chem_config
! Scheme configurations
type(SO4chemSchemeGOCARTConfig) :: gocart_config
! Persistent state arrays for column processing
type(SO4chemGocartPersistentState), allocatable :: gocart_persistent_state(:) ! Per-column state for gocart scheme
integer :: total_columns = 0 ! Total number of columns for state allocation
contains
procedure, public :: load_from_config => so4chem_process_load_config
procedure, public :: load_species_from_list => load_species_from_list
procedure, public :: validate => so4chem_process_validate
procedure, public :: finalize => so4chem_process_finalize
procedure, public :: initialize_persistent_state => so4chem_initialize_persistent_state
procedure, public :: get_active_scheme_config => get_active_scheme_config
procedure, public :: load_gocart_config
procedure, public :: map_diagnostic_species_indices
end type so4chemprocessconfig
contains
subroutine validate_so4chem_config(this, error_handler)
class(SO4chemConfig), intent(inout) :: this
type(ErrorManagerType), intent(inout) :: error_handler
character(len=256) :: error_msg
integer :: rc
! Validate time step bounds
if (this%dt_min <= 0.0_fp) then
call error_handler%report_error(error_invalid_config, &
"Minimum time step must be positive", rc)
return
end if
if (this%dt_max < this%dt_min) then
call error_handler%report_error(error_invalid_config, &
"Maximum time step must be >= minimum time step", rc)
return
end if
! Validate active scheme(s)
! Validate scheme
if (trim(this%scheme) /= 'gocart' .and. &
.true.) then
write(error_msg, '(A)') "Invalid scheme: " // trim(this%scheme)
call error_handler%report_error(error_invalid_config, error_msg, rc)
return
end if
end subroutine validate_so4chem_config
subroutine print_so4chem_config_summary(this)
class(SO4chemConfig), intent(in) :: this
write(*, '(A)') "=== SO4chem Process Configuration ==="
write(*, '(A,A)') " Active scheme: ", trim(this%scheme)
write(*, '(A,I0)') " Number of species: ", this%n_species
write(*, '(A,F0.1,A)') " Minimum time step: ", this%dt_min, " s"
write(*, '(A,F0.1,A)') " Maximum time step: ", this%dt_max, " s"
write(*, '(A,L1)') " Output diagnostics: ", this%output_diagnostics
write(*, '(A)') "============================================="
end subroutine print_so4chem_config_summary
subroutine finalize_so4chem_config(this)
class(SO4chemConfig), intent(inout) :: this
! Deallocate species names array
if (allocated(this%species_names)) then
deallocate(this%species_names)
end if
! Deallocate species indices array
if (allocated(this%species_indices)) then
deallocate(this%species_indices)
end if
! Deallocate species properties arrays
if (allocated(this%species_mw_g)) then
deallocate(this%species_mw_g)
end if
! Deallocate diagnostic species array
if (allocated(this%diagnostic_species)) then
deallocate(this%diagnostic_species)
end if
! Deallocate diagnostic species indices array
if (allocated(this%diagnostic_species_id)) then
deallocate(this%diagnostic_species_id)
end if
end subroutine finalize_so4chem_config
subroutine validate_gocart_config(this, error_handler)
class(SO4chemSchemeGOCARTConfig), intent(inout) :: this
type(ErrorManagerType), intent(inout) :: error_handler
! TODO: Add scheme-specific validation
end subroutine validate_gocart_config
subroutine finalize_gocart_config(this)
class(SO4chemSchemeGOCARTConfig), intent(inout) :: this
! Nothing to deallocate for basic configuration
end subroutine finalize_gocart_config
function int_to_string(int_val) result(str_val)
integer, intent(in) :: int_val
character(len=32) :: str_val
write(str_val, '(I0)') int_val
str_val = adjustl(str_val)
end function int_to_string
subroutine so4chem_process_load_config(this, config_manager, error_handler)
class(SO4chemProcessConfig), intent(inout) :: this
type(ConfigManagerType), intent(inout) :: config_manager
type(ErrorManagerType), intent(inout) :: error_handler
character(len=256) :: scheme_name
integer :: rc
! Process reads directly from master YAML structure: processes.so4chem
! ConfigManager provides generic YAML access, process handles its own configuration
! Load process metadata
call config_manager%get_string("processes/so4chem/name", this%process_name, rc, "so4chem")
if (rc /= cc_success) this%process_name = "so4chem" ! default
call config_manager%get_string("processes/so4chem/version", this%process_version, rc, "1.0.0")
if (rc /= cc_success) this%process_version = "1.0.0" ! default
call config_manager%get_logical("processes/so4chem/activate", this%is_active, rc, .true.)
if (rc /= cc_success) this%is_active = .true. ! default
! Load process-specific configuration directly from master YAML
call config_manager%get_string("processes/so4chem/scheme", this%so4chem_config%scheme, rc, "gocart")
if (rc /= cc_success) then
call error_handler%report_error(error_invalid_config, &
"Missing required 'scheme' in processes/so4chem configuration", rc)
return
end if
! Load diagnostic switch
call config_manager%get_logical("processes/so4chem/diagnostics", this%so4chem_config%diagnostics, rc, .false.)
if (rc /= cc_success) this%so4chem_config%diagnostics = .false. ! Default
! Load diagnostic species list
call config_manager%get_array("processes/so4chem/diag_species", this%so4chem_config%diagnostic_species, &
rc, default_values=["All"])
if (rc /= cc_success) then
! Default to all species if not specified
allocate(this%so4chem_config%diagnostic_species(1))
this%so4chem_config%diagnostic_species(1) = "All"
this%so4chem_config%n_diagnostic_species = 1
else
! Set the count based on the returned array size
if (allocated(this%so4chem_config%diagnostic_species)) then
this%so4chem_config%n_diagnostic_species = size(this%so4chem_config%diagnostic_species)
else
this%so4chem_config%n_diagnostic_species = 0
end if
end if
! Species configuration is loaded from ChemState in load_species_from_chem_state
! The species come from the master species YAML file (CATChem_species.yml)
! and are filtered by is_so4chem property
! Load scheme-specific configuration from master YAML
scheme_name = trim(this%so4chem_config%scheme)
select case (scheme_name)
case ('gocart')
call this%load_gocart_config(config_manager, error_handler)
case default
call error_handler%report_error(error_invalid_state, &
"Unknown so4chem scheme: " // trim(scheme_name), rc)
return
end select
end subroutine so4chem_process_load_config
subroutine load_species_from_list(this, chem_state, error_handler, rc)
use chemstate_mod, only: chemstatetype
class(SO4chemProcessConfig), intent(inout) :: this
type(ChemStateType), pointer, intent(in) :: chem_state
type(ErrorManagerType), intent(inout) :: error_handler
integer, intent(inout) :: rc
integer :: i, species_idx
character(len=32) :: species_name
logical :: found
! Explicit species list from configuration
character(len=32), parameter :: EXPLICIT_SPECIES(8) = [ &
'h2o2 ', &
'oh ', &
'no3 ', &
'dms ', &
'so2 ', &
'so4 ', &
'msa ', &
'dms_in ' ]
if (.not. associated(chem_state)) then
call error_handler%report_error(error_invalid_state, &
"ChemState not associated in load_species_from_list", rc)
return
end if
! Set number of species from explicit list
this%so4chem_config%n_species = 8
! Deallocate existing arrays if allocated
if (allocated(this%so4chem_config%species_names)) then
deallocate(this%so4chem_config%species_names)
end if
if (allocated(this%so4chem_config%species_indices)) then
deallocate(this%so4chem_config%species_indices)
end if
if (allocated(this%so4chem_config%species_mw_g)) then
deallocate(this%so4chem_config%species_mw_g)
end if
! Allocate arrays
allocate(this%so4chem_config%species_names(this%so4chem_config%n_species))
allocate(this%so4chem_config%species_indices(this%so4chem_config%n_species))
! Allocate species properties arrays
allocate(this%so4chem_config%species_mw_g(this%so4chem_config%n_species))
! Find indices for each explicit species
do i = 1, this%so4chem_config%n_species
species_name = trim(explicit_species(i))
found = .false.
! Search for species in ChemState
do species_idx = 1, size(chem_state%SpeciesNames)
if (trim(chem_state%SpeciesNames(species_idx)) == species_name) then
this%so4chem_config%species_names(i) = species_name
this%so4chem_config%species_indices(i) = species_idx
found = .true.
exit
end if
end do
if (.not. found) then
call error_handler%report_error(error_invalid_state, &
"Species not found in ChemState: " // trim(species_name), rc)
return
end if
end do
! Load species properties from ChemState using found indices
do i = 1, this%so4chem_config%n_species
species_idx = this%so4chem_config%species_indices(i)
this%so4chem_config%species_mw_g(i) = chem_state%ChemSpecies(species_idx)%mw_g
end do
end subroutine load_species_from_list
subroutine load_gocart_config(this, config_manager, error_handler)
class(SO4chemProcessConfig), intent(inout) :: this
type(ConfigManagerType), intent(inout) :: config_manager
type(ErrorManagerType), intent(inout) :: error_handler
integer :: rc
! Load scheme parameters directly from processes/so4chem/gocart/ in master YAML
call config_manager%get_logical("processes/so4chem/gocart/update_so2", &
this%gocart_config%update_so2, rc, .true.)
if (rc /= cc_success) this%gocart_config%update_so2 = .true.
end subroutine load_gocart_config
subroutine so4chem_process_validate(this, state_manager, error_handler)
class(SO4chemProcessConfig), intent(inout) :: this
type(StateManagerType), intent(in) :: state_manager
type(ErrorManagerType), intent(inout) :: error_handler
! Validate main config
call this%so4chem_config%validate(error_handler)
! Validate scheme-specific config
select case (trim(this%so4chem_config%scheme))
case ('gocart')
call this%gocart_config%validate(error_handler)
end select
end subroutine so4chem_process_validate
subroutine so4chem_process_finalize(this)
class(SO4chemProcessConfig), intent(inout) :: this
integer :: i
! Deallocate persistent state arrays
if (allocated(this%gocart_persistent_state)) then
! Deallocate allocatable components in each column
do i = 1, size(this%gocart_persistent_state)
if (allocated(this%gocart_persistent_state(i)%xh2o2_init)) then
deallocate(this%gocart_persistent_state(i)%xh2o2_init)
end if
end do
deallocate(this%gocart_persistent_state)
end if
call this%so4chem_config%finalize()
call this%gocart_config%finalize()
end subroutine so4chem_process_finalize
subroutine so4chem_initialize_persistent_state(this, grid_manager)
use gridmanager_mod, only: gridmanagertype
class(SO4chemProcessConfig), intent(inout) :: this
type(GridManagerType), intent(in) :: grid_manager
integer :: i
! Get total number of columns from GridManager
this%total_columns = grid_manager%get_total_columns()
! Allocate persistent state arrays for each scheme that needs them
if (.not. allocated(this%gocart_persistent_state)) then
allocate(this%gocart_persistent_state(this%total_columns))
! Initialize each column's state with default values
do i = 1, this%total_columns
this%gocart_persistent_state(i)%firsttime = .true.
this%gocart_persistent_state(i)%nymd_last = -1
this%gocart_persistent_state(i)%nhms_last_recycle = -1
! xh2o2_init is allocatable - will be allocated when needed
end do
end if
end subroutine so4chem_initialize_persistent_state
function get_active_scheme_config(this) result(scheme_config)
class(SO4chemProcessConfig), intent(in) :: this
class(*), allocatable :: scheme_config
select case (trim(this%so4chem_config%scheme))
case ('gocart')
allocate(scheme_config, source=this%gocart_config)
case default
! Return null
end select
end function get_active_scheme_config
subroutine map_diagnostic_species_indices(this, error_handler)
class(SO4chemProcessConfig), intent(inout) :: this
type(ErrorManagerType), intent(inout) :: error_handler
integer :: i, j, rc
character(len=256) :: error_msg
logical :: found_species
! Only proceed if diagnostic species are defined
if (this%so4chem_config%n_diagnostic_species == 0) return
! Handle "All" case - map all available species
if (this%so4chem_config%n_diagnostic_species == 1 .and. &
trim(this%so4chem_config%diagnostic_species(1)) == "All") then
! Deallocate and reallocate for all species
if (allocated(this%so4chem_config%diagnostic_species_id)) deallocate(this%so4chem_config%diagnostic_species_id)
allocate(this%so4chem_config%diagnostic_species_id(this%so4chem_config%n_species))
if (allocated(this%so4chem_config%diagnostic_species)) deallocate(this%so4chem_config%diagnostic_species)
allocate(this%so4chem_config%diagnostic_species(this%so4chem_config%n_species))
this%so4chem_config%n_diagnostic_species = this%so4chem_config%n_species
this%so4chem_config%diagnostic_species = this%so4chem_config%species_names
! Map all species indices (1:n_species)
do i = 1, this%so4chem_config%n_species
this%so4chem_config%diagnostic_species_id(i) = i
end do
return
end if
! Allocate diagnostic species indices array
if (allocated(this%so4chem_config%diagnostic_species_id)) deallocate(this%so4chem_config%diagnostic_species_id)
allocate(this%so4chem_config%diagnostic_species_id(this%so4chem_config%n_diagnostic_species))
! Map each diagnostic species name to its index in species_names
do i = 1, this%so4chem_config%n_diagnostic_species
found_species = .false.
do j = 1, this%so4chem_config%n_species
if (trim(this%so4chem_config%diagnostic_species(i)) == trim(this%so4chem_config%species_names(j))) then
this%so4chem_config%diagnostic_species_id(i) = j
found_species = .true.
exit
end if
end do
if (.not. found_species) then
write(error_msg, '(A,A,A)') "Diagnostic species '", &
trim(this%so4chem_config%diagnostic_species(i)), &
"' not found in process species list"
call error_handler%report_error(error_not_found, error_msg, rc)
!return !do not return and the diagnostics for this unspecified species will be zero in the output
end if
end do
end subroutine map_diagnostic_species_indices
end module so4chemcommon_mod