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Add multi-grid cell solving to MUSICA API for MICM #192

Merged
merged 9 commits into from
Aug 13, 2024
Merged

Add multi-grid cell solving to MUSICA API for MICM #192

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5ab5fea
add multi-cell solving option
mattldawson Aug 6, 2024
d2f8b44
draft fortran API updates for multiple grid cells
mattldawson Aug 7, 2024
f458a19
add multi-cell solving test for fortran API
mattldawson Aug 8, 2024
3fd386e
test both solvers with multiple grid cells in fortran tests
mattldawson Aug 8, 2024
62720e8
update chapman test conditions and configuration
mattldawson Aug 8, 2024
c61c814
add multicell solving to python API
mattldawson Aug 8, 2024
ace2803
add multi-cell solver test for python API
mattldawson Aug 8, 2024
dc76c09
Merge branch 'main' into develop-175-multi-cell
mattldawson Aug 8, 2024
c8779ed
address msvc errors
mattldawson Aug 8, 2024
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18 changes: 15 additions & 3 deletions configs/analytical/reactions.json
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Original file line number Diff line number Diff line change
Expand Up @@ -7,14 +7,26 @@
"reactions":
[
{
"type": "ARRHENIUS", "A": 0.00012, "B": 7, "C" : 75, "D": 50, "E": 0.5,
"reactants": {"B": {"qty": 1}},
"products": {"C": {"yield": 1}}
"type": "USER_DEFINED",
"MUSICA name" : "reaction 2",
"reactants": {"E": {"qty": 1}},
"products": {"F": {"yield": 1}}
},
{
"type": "USER_DEFINED",
"MUSICA name" : "reaction 1",
"reactants": {"D": {"qty": 1}},
"products": {"E": {"yield": 1}}
Comment on lines +10 to +19
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My only concern with this is that USER_DEFINED isn't technically part of the camp configuration. However, I do think this is incredibly useful. We could remove photolysis, first order loss, emission, from the technical specification of the configuration because they are all just logical versions of user defined and it allows us to not have to do funny things with music box for integrated reaction rates.

I guess there's nothing actionable with that paragraph; I'm just putting thoughts out there

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Do you think we should add USER_DEFINED to the CAMP configuration? I agree, it might make sense to replace the photolysis, emissions and first-order loss with this one type.

},
{
"type": "ARRHENIUS", "A": 0.004, "C" : 50,
"reactants": {"A": {"qty": 1}},
"products": {"B": {"yield": 1}}
},
{
"type": "ARRHENIUS", "A": 0.012, "B": -2, "C" : 75, "D": 50, "E": 1.0e-6,
"reactants": {"B": {"qty": 1}},
"products": {"C": {"yield": 1}}
}
]
}
Expand Down
9 changes: 9 additions & 0 deletions configs/analytical/species.json
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Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,15 @@
},
{
"name": "C", "type": "CHEM_SPEC"
},
{
"name": "D", "type": "CHEM_SPEC"
},
{
"name": "E", "type": "CHEM_SPEC"
},
{
"name": "F", "type": "CHEM_SPEC"
}
]
}
6 changes: 3 additions & 3 deletions configs/chapman/reactions.json
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@
"yield": 2.0
}
},
"MUSICA name": "R1"
"MUSICA name": "jO2"
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},
{
"type": "ARRHENIUS",
Expand All @@ -37,7 +37,7 @@
"O": {},
"O2": {}
},
"MUSICA name": "R3"
"MUSICA name": "jO3->O"
},
{
"type": "ARRHENIUS",
Expand All @@ -62,7 +62,7 @@
"O1D": {},
"O2": {}
},
"MUSICA name": "R5"
"MUSICA name": "jO3->O1D"
},
{
"type": "ARRHENIUS",
Expand Down
75 changes: 40 additions & 35 deletions fortran/micm.F90
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Expand Up @@ -51,23 +51,21 @@ subroutine delete_micm_c(micm, error) bind(C, name="DeleteMicm")
type(error_t_c), intent(inout) :: error
end subroutine delete_micm_c

subroutine micm_solve_c(micm, time_step, temperature, pressure, air_density, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, solver_state, solver_stats, error) &
subroutine micm_solve_c(micm, time_step, temperature, pressure, air_density, concentrations, &
user_defined_reaction_rates, solver_state, solver_stats, error) &
bind(C, name="MicmSolve")
use musica_util, only: string_t_c, error_t_c
import c_ptr, c_double, c_int, solver_stats_t_c
type(c_ptr), value, intent(in) :: micm
real(kind=c_double), value, intent(in) :: time_step
real(kind=c_double), value, intent(in) :: temperature
real(kind=c_double), value, intent(in) :: pressure
real(kind=c_double), value, intent(in) :: air_density
integer(kind=c_int), value, intent(in) :: num_concentrations
real(kind=c_double), intent(inout) :: concentrations(num_concentrations)
integer(kind=c_int), value, intent(in) :: num_user_defined_reaction_rates
real(kind=c_double), intent(inout) :: user_defined_reaction_rates(num_user_defined_reaction_rates)
type(string_t_c), intent(out) :: solver_state
type(solver_stats_t_c), intent(out) :: solver_stats
type(error_t_c), intent(inout) :: error
type(c_ptr), value, intent(in) :: micm
real(kind=c_double), value, intent(in) :: time_step
type(c_ptr), value, intent(in) :: temperature
type(c_ptr), value, intent(in) :: pressure
type(c_ptr), value, intent(in) :: air_density
type(c_ptr), value, intent(in) :: concentrations
type(c_ptr), value, intent(in) :: user_defined_reaction_rates
type(string_t_c), intent(out) :: solver_state
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type(solver_stats_t_c), intent(out) :: solver_stats
type(error_t_c), intent(inout) :: error
end subroutine micm_solve_c

function get_micm_version_c() bind(C, name="MicmVersion")
Expand Down Expand Up @@ -244,28 +242,35 @@ function constructor(config_path, solver_type, num_grid_cells, error) result( t

end function constructor

subroutine solve(this, time_step, temperature, pressure, air_density, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, solver_state, solver_stats, error)
subroutine solve(this, time_step, temperature, pressure, air_density, concentrations, &
user_defined_reaction_rates, solver_state, solver_stats, error)
use iso_c_binding, only: c_loc
use musica_util, only: string_t, string_t_c, error_t_c, error_t
class(micm_t) :: this
real(c_double), intent(in) :: time_step
real(c_double), intent(in) :: temperature
real(c_double), intent(in) :: pressure
real(c_double), intent(in) :: air_density
integer(c_int), intent(in) :: num_concentrations
real(c_double), intent(inout) :: concentrations(*)
integer(c_int), intent(in) :: num_user_defined_reaction_rates
real(c_double), intent(inout) :: user_defined_reaction_rates(*)
type(string_t), intent(out) :: solver_state
type(solver_stats_t), intent(out) :: solver_stats
type(error_t), intent(out) :: error

type(string_t_c) :: solver_state_c
type(solver_stats_t_c) :: solver_stats_c
type(error_t_c) :: error_c

call micm_solve_c(this%ptr, time_step, temperature, pressure, air_density, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, solver_state_c, solver_stats_c, error_c)
class(micm_t) :: this
real(c_double), intent(in) :: time_step
real(c_double), target, intent(in) :: temperature(:)
real(c_double), target, intent(in) :: pressure(:)
real(c_double), target, intent(in) :: air_density(:)
real(c_double), target, intent(inout) :: concentrations(:)
real(c_double), target, intent(in) :: user_defined_reaction_rates(:)
type(string_t), intent(out) :: solver_state
type(solver_stats_t), intent(out) :: solver_stats
type(error_t), intent(out) :: error

type(string_t_c) :: solver_state_c
type(solver_stats_t_c) :: solver_stats_c
type(error_t_c) :: error_c
type(c_ptr) :: temperature_c, pressure_c, air_density_c, concentrations_c, &
user_defined_reaction_rates_c

temperature_c = c_loc(temperature)
pressure_c = c_loc(pressure)
air_density_c = c_loc(air_density)
concentrations_c = c_loc(concentrations)
user_defined_reaction_rates_c = c_loc(user_defined_reaction_rates)
call micm_solve_c(this%ptr, time_step, temperature_c, pressure_c, air_density_c, &
concentrations_c, user_defined_reaction_rates_c, solver_state_c, &
solver_stats_c, error_c)

solver_state = string_t(solver_state_c)
solver_stats = solver_stats_t(solver_stats_c)
Expand Down
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