!************************************************************************
! This computer software was prepared by Battelle Memorial Institute,
! hereinafter the Contractor, under Contract No. DE-AC05-76RL0 1830 with
! the Department of Energy (DOE). NEITHER THE GOVERNMENT NOR THE
! CONTRACTOR MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY
! LIABILITY FOR THE USE OF THIS SOFTWARE.
!
! Chemistry Option: CBMZ (Carbon Bond Mechanism IV - Zaveri)
! * Primary investigator: Rahul A. Zaveri
! * Co-investigator: Richard C. Easter, William I. Gustafson Jr.
! Last update: February 2009
!
! Contacts:
! Rahul A. Zaveri, PhD Jerome D. Fast, PhD
! Senior Research Scientist Staff Scientist
! Pacific Northwest National Laboratory Pacific Northwest National Laboratory
! P.O. Box 999, MSIN K9-30 P.O. Box 999, MSIN K9-30
! Richland, WA 99352 Richland, WA, 99352
! Phone: (509) 372-6159 Phone: (509) 372-6116
! Email: Rahul.Zaveri@pnl.gov Email: Jerome.Fast@pnl.gov
!
! Please report any bugs or problems to Rahul Zaveri, the primary author
! of the code, or Jerome Fast, the WRF-chem implementation team leader.
!
! Terms of Use:
! 1) Users are requested to consult the primary author prior to
! modifying the CBMZ code or incorporating it or its submodules in
! another code. This is meant to ensure that the any linkages and/or
! assumptions will not adversely affect the operation of CBMZ.
! 2) The CBMZ source code is intended for research and educational
! purposes. Users are requested to contact the primary author
! regarding the use of CBMZ code for any commercial application.
! 3) Users preparing publications resulting from the usage of CBMZ are
! requested to cite one or more of the references below (depending on
! the application) for proper acknowledgement.
!
! References:
! 1) Zaveri R.A., and L.K. Peters (1999), A new lumped structure
! photochemical mechanism for large-scale applications, J. Geophys.
! Res., 104, 30387-30415.
! 2) Fast, J.D., W.I. Gustafson Jr., R.C. Easter, R.A. Zaveri, J.C.
! Barnard, E.G., Chapman, G.A. Grell, and S.E. Peckham (2005),
! Evolution of ozone, particulates, and aerosol direct radiative
! forcing in the vicinity of Houston using a fully-coupled
! meteorology- chemistry-aerosol model, J. Geophys. Res., 111, D21305,
! doi:10.1029/2005JD006721.
!
! Additional information:
! * www.pnl.gov/atmospheric/research/wrf-chem
!
! Support:
! Funding for developing and evaluating CBMZ was provided by the U.S.
! Department of Energy under the auspices of Atmospheric Science Program
! of the Office of Biological and Environmental Research the the PNNL
! Laboratory Research and Directed Research and Development program.
!************************************************************************
module module_cbmz
use module_peg_util
contains
!***********************************************************************
! < 1.> subr cbmz_driver
!
! purpose: serves as an interface between subr. gas_chemistry and
! the actual solver subr such as lsodes, rodas, etc.
!
! grid : fixed i,j,k (box-model)
!
! author : Rahul A. Zaveri
! date : November 1998
!
!-----------------------------------------------------------------------
subroutine cbmz_driver( &
id, curr_secs, ktau, dtstep, ktauc, dtstepc, &
config_flags, gmt, julday, t_phy, moist, p8w, t8w, &
p_phy, chem, rho_phy, dz8w, z, z_at_w, vdrog3, &
ph_o31d, ph_o33p, ph_no2, ph_no3o2, ph_no3o, ph_hno2, &
ph_hno3, ph_hno4, ph_h2o2, ph_ch2or, ph_ch2om, &
ph_ch3o2h, ph_n2o5, &
ids,ide, jds,jde, kds,kde, &
ims,ime, jms,jme, kms,kme, &
its,ite, jts,jte, kts,kte )
USE module_configure, only: grid_config_rec_type, num_moist, num_chem, &
! p_qv, p_so2, p_ho2, p_so4aj, p_corn, p_hcl, p_mtf
!jdf
p_qv, p_so2, p_ho2, p_so4aj, p_corn, p_hcl, p_mtf, &
p_xyl, p_tol, p_csl, p_oli, p_olt, p_ho, p_o3, p_no
!jdf
USE module_data_sorgam, only: ldrog
USE module_data_cbmz
IMPLICIT NONE
!-----------------------------------------------------------------------
! subr arguments
INTEGER, INTENT(IN ) :: id, julday, &
ids,ide, jds,jde, kds,kde, &
ims,ime, jms,jme, kms,kme, &
its,ite, jts,jte, kts,kte
INTEGER, INTENT(IN ) :: ktau, ktauc
REAL(KIND=8), INTENT(IN) :: curr_secs
REAL, INTENT(IN ) :: dtstep, dtstepc, gmt
!
! advected moisture variables
!
REAL, DIMENSION( ims:ime, kms:kme, jms:jme, num_moist ), &
INTENT(IN ) :: moist
!
! advected chemical tracers
!
REAL, DIMENSION( ims:ime, kms:kme, jms:jme, num_chem ), &
INTENT(INOUT ) :: chem
!
! arrays that hold photolysis rates
!
REAL, DIMENSION( ims:ime, kms:kme, jms:jme ), &
INTENT(INOUT ) :: &
ph_o31d, ph_o33p, ph_no2, ph_no3o2, ph_no3o, ph_hno2, &
ph_hno3, ph_hno4, ph_h2o2, ph_ch2or, ph_ch2om, &
ph_ch3o2h, ph_n2o5
!
! on input from met model
!
REAL, DIMENSION( ims:ime , kms:kme , jms:jme ) , &
INTENT(IN ) :: &
t_phy, & ! temperature
rho_phy, & ! air density (kg/m3)
p_phy, & ! NOT USED
z, z_at_w, & ! NOT USED
dz8w, & ! NOT USED
t8w, p8w ! NOT USED
!
! for interaction with aerosols (really is output)
!
REAL, DIMENSION( ims:ime , kms:kme-0 , jms:jme , ldrog ) , &
INTENT(INOUT ) :: &
vdrog3 ! NOT USED
TYPE(grid_config_rec_type), INTENT(IN ) :: config_flags
!-----------------------------------------------------------------------
! local variables
integer :: idum, iok,iprog
integer :: iregime
integer :: igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4
integer :: igas_solver, iregime_forced
integer :: i_boxtest_units_convert
integer :: i_print_gasode_stats
integer :: i_force_dump, mode_force_dump
integer :: it, jt, kt
integer :: jsolver
integer :: lunerr, lunout, levdbg_err, levdbg_info
integer :: mgaschem
real(kind=8) :: trun
real :: abs_error, rel_error
real :: dtchem, tchem, tstart, tstop
real :: airdenbox, pressbox, tempbox
real :: cair_mlc
real :: h2o, ch4, oxygen, nitrogen, hydrogen
real :: cboxnew(ngas_z), cboxold(ngas_z),prodrog(ldrog) !MS
real :: Aperox(nperox,nperox), Bperox(nperox,nperox)
real :: rk_param(nperox), rk_photo(nphoto)
real :: rk_m1(nrxn_m1), rk_m2(nrxn_m2), rk_m3(nrxn_m3), rk_m4(nrxn_m4)
real factorprog
integer, dimension(2,6), save :: inforodas=0
integer, dimension(6), save :: iodestatus_count=0, ioderegime_count=0
#ifdef CHEM_DBG_I
!rcetestb diagnostics --------------------------------------------------
print 93010, ' '
print 93010, 'rcetestb diagnostics from cbmz_driver'
print 93010, 'id, chem_opt, ktau, ktauc, julday ', &
id, config_flags%chem_opt, ktau, ktauc, julday
print 93020, 'dtstep, dtstepc, gmt ', &
dtstep, dtstepc, gmt
print 93010, 'ids/e, j, k', ids, ide, jds, jde, kds, kde
print 93010, 'ims/e, j, k', ims, ime, jms, jme, kms, kme
print 93010, 'its/e, j, k', its, ite, jts, jte, kts, kte
print 93010, 'num_moist, p_qv ', num_moist, p_qv
print 93010, 'num_chem, p_so2, p_ho2 ', num_chem, p_so2, p_ho2
print 93010, 'p_so4aj, p_corn, p_hcl, p_mtf', p_so4aj, p_corn, p_hcl, p_mtf
93010 format( a, 8(1x,i6) )
93020 format( a, 8(1p,e14.6) )
!rcetestb diagnostics --------------------------------------------------
#endif
! set some control variables to their "standard for wrf-chem" values
igas_solver = 1
iregime_forced = -1
mgaschem = +1
i_boxtest_units_convert = 0
i_print_gasode_stats = 1
mode_force_dump = 0
lunerr = -1
lunout = -1
levdbg_err = 0
levdbg_info = 15
abs_error = 1.0e1 ! solver absolute tolerance (molecules/cm3)
rel_error = 1.0e-3 ! solver relative tolerance
! set some control variables to non-standard values for testing
! force dumps for center column, every 3rd level
! mode_force_dump = +77
! force dumps for center column, 1st level
! mode_force_dump = +7
! do levdbg_info output always
levdbg_info = 0
! following call is for boxwrf testing only
! it must be commented out for actual wrf applications
! call boxtest_get_extra_args( &
! igas_solver, iregime_forced, &
! i_boxtest_units_convert, lunerr, lunout, &
! abs_error, rel_error, trun )
! currently nothing is done with vdrog3
! vdrog3(its:ite,kts:kte,jts:jte,:) = 0.0 !This is already set to zero in chem_driver.
! initialize rate constant arrays to 0.0 since not all elements are set
! to valid values before some were used in loops, wig 16-Nov-2007
rk_m1(:) = 0.
rk_m2(:) = 0.
rk_m3(:) = 0.
rk_m4(:) = 0.
! determine which regimes are allowed
! based on which gas species are "active"
call set_gaschem_allowed_regimes( lunerr, &
igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4 )
!
! main loop -- do gas chemistry at each i,j,k
!
do 2900 jt = jts, jte
do 2900 kt = kts, kte
do 2900 it = its, ite
trun = curr_secs ! run time in s
tchem = mod( real(gmt*3600.0,8)+trun, 86400._8 ) ! time from 00 UTC in s
dtchem = dtstepc
tstart = tchem ! s
tstop = tstart + dtchem ! s
! skip integration for very small dtchem
if ((tstop-tstart) .le. 1.0e-5) goto 2900
! initial species mapping from host array
call mapgas_tofrom_host( 0, &
i_boxtest_units_convert, &
it,jt,kt, ims,ime, jms,jme, kms,kme, &
num_moist, num_chem, moist, chem, &
t_phy, p_phy, rho_phy, &
cboxold, tempbox, pressbox, airdenbox, &
cair_mlc, &
h2o, ch4, oxygen, nitrogen, hydrogen )
cboxnew(:) = cboxold(:)
! determine regime
call selectgasregime( iregime, iregime_forced, cboxold, &
igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4 )
idum = iregime
if ((idum .lt. 1) .or. (idum .ge. 6)) idum = 6
ioderegime_count(idum) = ioderegime_count(idum) + 1
iodestatus_count(6) = iodestatus_count(6) + 1
! compute rate constants
! transfer/map incoming photolysis rate contants to local array
call gasphotoconstants( rk_photo, &
i_boxtest_units_convert, &
it,jt,kt, ims,ime, jms,jme, kms,kme, &
ph_o31d, ph_o33p, ph_no2, ph_no3o2, ph_no3o, ph_hno2, &
ph_hno3, ph_hno4, ph_h2o2, ph_ch2or, ph_ch2om, &
ph_ch3o2h, ph_n2o5 )
! loads Aperox and Bperox
call loadperoxyparameters( Aperox, Bperox )
! calculate parameterized rate constants
call peroxyrateconstants( tempbox, cboxold, &
Aperox, Bperox, rk_param )
! calculate thermal rate constants
call gasrateconstants( iregime, tempbox, cair_mlc, &
rk_photo, rk_param, rk_m1, rk_m2, rk_m3, rk_m4 )
! mode_force_dump selects a detailed dump of gaschem at either
! first ijk grid, first ij column, all ijk, or no ijk
i_force_dump = 0
if (mode_force_dump .eq. 1) then
if ((it.eq.its) .and. (jt.eq.jts) &
.and. (kt.eq.kts)) i_force_dump = 1
else if (mode_force_dump .eq. 10) then
if ((it.eq.its) .and. (jt.eq.jts)) i_force_dump = 1
else if (mode_force_dump .eq. 100) then
i_force_dump = 1
else if (mode_force_dump .eq. 7) then
if ( (it .eq. (its+ite)/2) .and. &
(jt .eq. (jts+jte)/2) .and. &
(kt .eq. kts) ) i_force_dump = 1
else if (mode_force_dump .eq. 77) then
if ( (it .eq. (its+ite)/2) .and. &
(jt .eq. (jts+jte)/2) .and. &
(mod(kt-kts,3) .eq. 0) ) i_force_dump = 1
end if
! rodas
iok = 0
jsolver = 0
if (igas_solver .eq. 1) then
jsolver = 1
call gasodesolver_rodas( tstart, tstop, iok, &
it, jt, kt, iregime, &
mgaschem, lunerr, lunout, levdbg_err, levdbg_info, &
i_force_dump, inforodas, iodestatus_count, &
abs_error, rel_error, trun, &
tempbox, pressbox, airdenbox, cboxnew, cboxold, &
rk_m1, rk_m2, rk_m3, rk_m4 )
endif
! lsodes
if (igas_solver.eq.2 .or. iok.le.0) then
jsolver = 2
call gasodesolver_lsodes( tstart, tstop, iok, &
it, jt, kt, iregime, &
mgaschem, lunerr, lunout, levdbg_err, levdbg_info, &
i_force_dump, iodestatus_count, &
abs_error, rel_error, trun, &
tempbox, pressbox, airdenbox, cboxnew, cboxold, &
rk_m1, rk_m2, rk_m3, rk_m4 )
endif
! final species mapping back to host array -- only when iok > 0
if (iok .gt. 0) then
call mapgas_tofrom_host( 1, &
i_boxtest_units_convert, &
it,jt,kt, ims,ime, jms,jme, kms,kme, &
num_moist, num_chem, moist, chem, &
t_phy, p_phy, rho_phy, &
cboxnew, tempbox, pressbox, airdenbox, &
cair_mlc, &
h2o, ch4, oxygen, nitrogen, hydrogen )
end if
! following call is for boxwrf testing only
! it must be commented out for actual wrf applications
! call boxtest_set_extra_args( iregime, it, jt, kt )
if (iok .gt. 0) then
call update_vdrog3_cbmz(rk_m2,rk_m3,dtstepc,cboxnew, cboxold, &
prodrog)
!prodrog units are in molecules/cm3
! chem units = (ppm)
airdenbox = rho_phy(it,kt,jt)/28.966e3
if (i_boxtest_units_convert .eq. 10) then
airdenbox = rho_phy(it,kt,jt)
end if
factorprog = airdenbox*1.0e-6
if (i_boxtest_units_convert .eq. 10) factorprog = airdenbox
factorprog = factorprog*avognumkpp
! convert prodrog from units of molecules/cm3 to ppmv
do iprog=1,ldrog
prodrog(iprog)=prodrog(iprog)/factorprog
enddo
! Now assign the prodrog values to vdrog3 array
do iprog=1,ldrog
vdrog3(it,kt,jt,iprog)=prodrog(iprog)
vdrog3(it,kt,jt,iprog)=max(0.,vdrog3(it,kt,jt,iprog))
enddo
endif ! iok .gt. 0
!MS
2900 continue
if (i_print_gasode_stats .gt. 0) &
call print_gasode_stats( lunout, levdbg_info, &
inforodas, iodestatus_count, ioderegime_count )
return
end subroutine cbmz_driver
!***********************************************************************
! < xx.> subr update_vdrog3_cbmz
!
! purpose: updates vdrog3 concentrations for MADE-SORGAM-CBMZ package
! Written by Manish Shrivastava on 12/20/2011
!-----------------------------------------------------------------------
subroutine update_vdrog3_cbmz(rk_m2,rk_m3,dtstepc,cboxnew, cboxold, &
prodrog)
USE module_data_sorgam, only: ldrog
USE module_data_cbmz
implicit none
real,intent(in) :: rk_m2(nrxn_m2),cboxnew(ngas_z), cboxold(ngas_z)
real,intent(in) :: rk_m3(nrxn_m3)
real,intent(in) :: dtstepc
real,intent(inout) :: prodrog(ldrog)
integer i
real temp_par_new,temp_par_old,f_api,f_lim
! f_api is fraction of isoprene attributed to API
! f_lim is fraction of isoprene attributed to LIM
f_api=0.292
f_lim=0.064
! First initialize prodrog
temp_par_new=0.0
temp_par_old=0.0
do i=1,ldrog
prodrog(i)=0.0
enddo
temp_par_new=temp_par_new+cboxnew(ipar_z)/7.9
!since hc8 emissions are multiplied by 7.9 to calculate par, we divide by this number
temp_par_old=temp_par_old+cboxold(ipar_z)/7.9
!since hc8 emissions are multiplied by 7.9 to calculate par, we divide by this number
! The order of following reactions is from module_data_sorgam.F
! prodrog(1) is rxn of XYL+OH rk_m2(19)
prodrog(1)=0.5*(cboxnew(ixyl_z)+cboxold(ixyl_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m2(19)*dtstepc
!prodrog(2) is rxn of TOL+OH rk_m2(18)
prodrog(2)=0.5*(cboxnew(itol_z)+cboxold(itol_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m2(18)*dtstepc
!prodrog(3) is rxn of CRES+OH rk_m2(21)
prodrog(3)=0.5*(cboxnew(icres_z)+cboxold(icres_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m2(21)*dtstepc
!prodrog(4) is rxn of CRES+NO3 rk_m2(22)
prodrog(4)=0.5*(cboxnew(icres_z)+cboxold(icres_z))*0.5*(cboxnew(ino3_z)+cboxold(ino3_z)) &
*rk_m2(22)*dtstepc
!prodrog(5) is rxn of HC+OH rk_m2(1)
prodrog(5)=0.5*(temp_par_new+temp_par_old)*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m2(1)*dtstepc !Set to 0.0 as PAR should be replaced by HC8 or higher alkanes
!prodrog(6) is rxn of OLEI+OH rk_m2(15)
prodrog(6)=0.5*(cboxnew(iolei_z)+cboxold(iolei_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m2(15)*dtstepc
!prodrog(7) is rxn of OLEI+NO3 rk_m2(17)
prodrog(7)=0.5*(cboxnew(iolei_z)+cboxold(iolei_z))*0.5*(cboxnew(ino3_z)+cboxold(ino3_z)) &
*rk_m2(17)*dtstepc
!prodrog(8) is rxn of OLEI+O3 rk_m2(13)
prodrog(8)=0.5*(cboxnew(iolei_z)+cboxold(iolei_z))*0.5*(cboxnew(io3_z)+cboxold(io3_z)) &
*rk_m2(13)*dtstepc
!prodrog(9) is rxn of OLET+OH rk_m2(14)
prodrog(9)=0.5*(cboxnew(iolet_z)+cboxold(iolet_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m2(14)*dtstepc
!prodrog(10) is rxn of OLET+NO3 rk_m2(16)
prodrog(10)=0.5*(cboxnew(iolet_z)+cboxold(iolet_z))*0.5*(cboxnew(ino3_z)+cboxold(ino3_z)) &
*rk_m2(16)*dtstepc
!prodrog(11) is rxn of OLET+O3 rk_m2(12)
prodrog(11)=0.5*(cboxnew(iolet_z)+cboxold(iolet_z))*0.5*(cboxnew(io3_z)+cboxold(io3_z)) &
*rk_m2(12)*dtstepc
prodrog(12)=0.5*(cboxnew(iisop_z)+cboxold(iisop_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m3(1)*dtstepc*f_api
prodrog(13)=0.5*(cboxnew(iisop_z)+cboxold(iisop_z))*0.5*(cboxnew(ino3_z)+cboxold(ino3_z)) &
*rk_m3(3)*dtstepc*f_api
prodrog(14)=0.5*(cboxnew(iisop_z)+cboxold(iisop_z))*0.5*(cboxnew(io3_z)+cboxold(io3_z)) &
*rk_m3(2)*dtstepc*f_api
prodrog(15)=0.5*(cboxnew(iisop_z)+cboxold(iisop_z))*0.5*(cboxnew(ioh_z)+cboxold(ioh_z)) &
*rk_m3(1)*dtstepc*f_lim
prodrog(16)=0.5*(cboxnew(iisop_z)+cboxold(iisop_z))*0.5*(cboxnew(ino3_z)+cboxold(ino3_z)) &
*rk_m3(3)*dtstepc*f_lim
prodrog(17)=0.5*(cboxnew(iisop_z)+cboxold(iisop_z))*0.5*(cboxnew(io3_z)+cboxold(io3_z)) &
*rk_m3(2)*dtstepc*f_lim
! prodrog(12) to prodrog(17) are for biogenic species API and LIM
! Since these species are not available in CBMZ prodrog(12) to prodrog(17) are not calculated
return
end subroutine update_vdrog3_cbmz
!***********************************************************************
! < xx.> subr print_gasode_stats
!
! purpose: writes some statistics on ode solver performance to unit lunout
!
!-----------------------------------------------------------------------
subroutine print_gasode_stats( lunout, levdbg, &
inforodas, iodestatus_count, ioderegime_count )
implicit none
! subr arguments
integer lunout, levdbg
integer inforodas(2,6), iodestatus_count(6), ioderegime_count(6)
! local variables
integer i, j
character*80 msg
msg = ' '
call peg_debugmsg( lunout, levdbg, msg )
msg = 'output from dump_cbmz_gasodeinfo'
call peg_debugmsg( lunout, levdbg, msg )
write(msg,9100) 'oderegime(1-6)', (ioderegime_count(i), i=1,6)
call peg_debugmsg( lunout, levdbg, msg )
write(msg,9100) 'odestatus(1-6)', (iodestatus_count(i), i=1,6)
call peg_debugmsg( lunout, levdbg, msg )
write(msg,9200) &
'inforodas(1-3)', ((inforodas(j,i), j=1,2), i=1,3)
call peg_debugmsg( lunout, levdbg, msg )
write(msg,9200) &
'inforodas(4-6)', ((inforodas(j,i), j=1,2), i=4,6)
call peg_debugmsg( lunout, levdbg, msg )
9100 format( a, 6i11 )
9200 format( a, 3( i11, '--', i9.9 ) )
return
end subroutine print_gasode_stats
!***********************************************************************
! < xx.> subr gasodesolver_rodas
!
! purpose: interfaces to rodas ode solver
!
!-----------------------------------------------------------------------
subroutine gasodesolver_rodas( tstart, tstop, iok, &
isvode, jsvode, ksvode, iregime, &
mgaschem, lunerr, lunout, levdbg_err, levdbg_info, &
i_force_dump, inforodas, iodestatus_count, &
abs_error, rel_error, trun, &
tempbox, pressbox, airdenbox, cboxnew, cboxold, &
rk_m1, rk_m2, rk_m3, rk_m4 )
use module_data_cbmz
use module_cbmz_rodas_prep, only: &
cbmz_v02r01_mapconcs, cbmz_v02r01_maprates, cbmz_v02r01_torodas, &
cbmz_v02r02_mapconcs, cbmz_v02r02_maprates, cbmz_v02r02_torodas, &
cbmz_v02r03_mapconcs, cbmz_v02r03_maprates, cbmz_v02r03_torodas, &
cbmz_v02r04_mapconcs, cbmz_v02r04_maprates, cbmz_v02r04_torodas, &
cbmz_v02r05_mapconcs, cbmz_v02r05_maprates, cbmz_v02r05_torodas, &
cbmz_v02r06_mapconcs, cbmz_v02r06_maprates, cbmz_v02r06_torodas
implicit none
! subr arguments
real(kind=8) :: trun
integer iok, isvode, jsvode, ksvode, i_force_dump, iregime, &
mgaschem, lunerr, lunout, levdbg_err, levdbg_info
integer inforodas(2,6), iodestatus_count(6)
real tstart, tstop, abs_error, rel_error
real tempbox, pressbox, airdenbox
real cboxnew(ngas_z), cboxold(ngas_z)
real rk_m1(nrxn_m1), rk_m2(nrxn_m2), rk_m3(nrxn_m3), rk_m4(nrxn_m4)
! local variables
integer :: ia, idum, idydt_sngldble, ig, l, ntot
integer, save :: nrodas_failures = 0
integer, dimension(6) :: inforodas_cur
real hmin, hstart, taa, tzz
real atolvec(ngas_z), rtolvec(ngas_z), &
stot(ngas_z), &
yposlimit(ngas_z), yneglimit(ngas_z)
real sfixedkpp(nfixed_kppmax), rconstkpp(nreact_kppmax)
character*80 msg
! map reaction rate constants (pegasus --> kpp)
! map concentrations (cboxold --> stot)
! dump rates (for debugging)
if (iregime .eq. 1) then
call cbmz_v02r01_maprates( rk_m1, rk_m2, rk_m3, rk_m4, &
rconstkpp )
call cbmz_v02r01_mapconcs( 0, ntot, stot, sfixedkpp, cboxold )
else if (iregime .eq. 2) then
call cbmz_v02r02_maprates( rk_m1, rk_m2, rk_m3, rk_m4, &
rconstkpp )
call cbmz_v02r02_mapconcs( 0, ntot, stot, sfixedkpp, cboxold )
else if (iregime .eq. 3) then
call cbmz_v02r03_maprates( rk_m1, rk_m2, rk_m3, rk_m4, &
rconstkpp )
call cbmz_v02r03_mapconcs( 0, ntot, stot, sfixedkpp, cboxold )
else if (iregime .eq. 4) then
call cbmz_v02r04_maprates( rk_m1, rk_m2, rk_m3, rk_m4, &
rconstkpp )
call cbmz_v02r04_mapconcs( 0, ntot, stot, sfixedkpp, cboxold )
else if (iregime .eq. 5) then
call cbmz_v02r05_maprates( rk_m1, rk_m2, rk_m3, rk_m4, &
rconstkpp )
call cbmz_v02r05_mapconcs( 0, ntot, stot, sfixedkpp, cboxold )
else
call cbmz_v02r06_maprates( rk_m1, rk_m2, rk_m3, rk_m4, &
rconstkpp )
call cbmz_v02r06_mapconcs( 0, ntot, stot, sfixedkpp, cboxold )
end if
! set parameters for rodas call
do l = 1, ntot
atolvec(l) = abs_error
rtolvec(l) = rel_error
yposlimit(l) = 1.0e20
yneglimit(l) = -1.0e8
end do
taa = tstart
tzz = tstop
hmin = 1.0e-5
hstart = 60.0
idydt_sngldble = 1
! call rodas integrator
! subr cbmz_v02r06_torodas(
! + ngas, taa, tzz,
! + stot, atol, rtol, yposlimit, yneglimit,
! + hmin, hstart,
! + inforodas_cur, iok, lunerr, idydt_sngldble )
if (iregime .eq. 1) then
call cbmz_v02r01_torodas( &
ntot, taa, tzz, &
stot, atolvec, rtolvec, yposlimit, yneglimit, &
sfixedkpp, rconstkpp, &
hmin, hstart, &
inforodas_cur, iok, lunerr, idydt_sngldble )
else if (iregime .eq. 2) then
call cbmz_v02r02_torodas( &
ntot, taa, tzz, &
stot, atolvec, rtolvec, yposlimit, yneglimit, &
sfixedkpp, rconstkpp, &
hmin, hstart, &
inforodas_cur, iok, lunerr, idydt_sngldble )
else if (iregime .eq. 3) then
call cbmz_v02r03_torodas( &
ntot, taa, tzz, &
stot, atolvec, rtolvec, yposlimit, yneglimit, &
sfixedkpp, rconstkpp, &
hmin, hstart, &
inforodas_cur, iok, lunerr, idydt_sngldble )
else if (iregime .eq. 4) then
call cbmz_v02r04_torodas( &
ntot, taa, tzz, &
stot, atolvec, rtolvec, yposlimit, yneglimit, &
sfixedkpp, rconstkpp, &
hmin, hstart, &
inforodas_cur, iok, lunerr, idydt_sngldble )
else if (iregime .eq. 5) then
call cbmz_v02r05_torodas( &
ntot, taa, tzz, &
stot, atolvec, rtolvec, yposlimit, yneglimit, &
sfixedkpp, rconstkpp, &
hmin, hstart, &
inforodas_cur, iok, lunerr, idydt_sngldble )
else
call cbmz_v02r06_torodas( &
ntot, taa, tzz, &
stot, atolvec, rtolvec, yposlimit, yneglimit, &
sfixedkpp, rconstkpp, &
hmin, hstart, &
inforodas_cur, iok, lunerr, idydt_sngldble )
end if
! increment odeinfo counters
if (iok .gt. 0) then
if (inforodas_cur(6) .le. 0) then
ia = 1
else
ia = 2
end if
else
ia = 3
end if
iodestatus_count(ia) = iodestatus_count(ia) + 1
! do following to avoid overflow of the "inforodas" numbers
! inforodas(2,i) contains rightmost 9 digits of each inforodas number
! inforodas(1,i) contains any higher digits of each inforodas number
do ia = 1, 6
idum = inforodas(2,ia) + inforodas_cur(ia)
inforodas(1,ia) = inforodas(1,ia) + (idum/1000000000)
inforodas(2,ia) = mod(idum, 1000000000)
end do
! map concentrations (stot --> cboxnew)
if (iregime .eq. 1) then
call cbmz_v02r01_mapconcs( 1, ntot, stot, sfixedkpp, cboxnew )
else if (iregime .eq. 2) then
call cbmz_v02r02_mapconcs( 1, ntot, stot, sfixedkpp, cboxnew )
else if (iregime .eq. 3) then
call cbmz_v02r03_mapconcs( 1, ntot, stot, sfixedkpp, cboxnew )
else if (iregime .eq. 4) then
call cbmz_v02r04_mapconcs( 1, ntot, stot, sfixedkpp, cboxnew )
else if (iregime .eq. 5) then
call cbmz_v02r05_mapconcs( 1, ntot, stot, sfixedkpp, cboxnew )
else
call cbmz_v02r06_mapconcs( 1, ntot, stot, sfixedkpp, cboxnew )
end if
! diagnostic output if integration fails OR if i_force_dump > 0
if (iok .gt. 0) then
if (i_force_dump .le. 0) goto 20000
else
nrodas_failures = nrodas_failures + 1
if (nrodas_failures .gt. 100) goto 20000
end if
msg = ' '
call peg_debugmsg( lunout, levdbg_err, msg )
if (iok .gt. 0) then
msg = '*** gasodesolver_rodas forced dump'
else
write(msg,*) '*** gasodesolver_rodas failure no.', &
nrodas_failures
end if
call peg_debugmsg( lunout, levdbg_err, msg )
msg = 'iregime, iok, i, j, k / t'
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97010) iregime, iok, isvode, jsvode, ksvode
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97020) trun
call peg_debugmsg( lunout, levdbg_err, msg )
msg = 'inforodas_cur(1-6) ='
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97010) inforodas_cur
call peg_debugmsg( lunout, levdbg_err, msg )
msg = &
'tstart, tstop, abs_error, rel_error / temp, press, cair, cos_sza ='
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97020) tstart, tstop, abs_error, rel_error
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97020) tempbox, pressbox, airdenbox, -99.0
call peg_debugmsg( lunout, levdbg_err, msg )
idum = 0
do ig = nreact_kppmax, 1, -1
if ((idum .eq. 0) .and. (rconstkpp(ig) .ne. 0.0)) idum = ig
end do
msg = 'ngas_z, nrconst_nonzero ='
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97010) ngas_z, idum
call peg_debugmsg( lunout, levdbg_err, msg )
msg = 'l, name, cboxold, cboxnew for l=1,ngas_z'
call peg_debugmsg( lunout, levdbg_err, msg )
do l = 1, ngas_z
write(msg,97030) l, name_z(l), cboxold(l), cboxnew(l)
call peg_debugmsg( lunout, levdbg_err, msg )
end do
msg = 'rconst for i=1,nrconst_nonzero'
call peg_debugmsg( lunout, levdbg_err, msg )
do ia = 1, idum, 4
write(msg,97020) ( rconstkpp(ig), ig = ia, min(ia+3,idum) )
call peg_debugmsg( lunout, levdbg_err, msg )
end do
97010 format( 6i12 )
97020 format( 4(1pe18.10) )
97030 format(( i3, 1x, a, 2(1pe18.10) ))
! force non-negative values
20000 do l = 1, ngas_z
cboxnew(l) = max( cboxnew(l), 0.0 )
end do
return
end subroutine gasodesolver_rodas
!***********************************************************************
! < xx.> subr gasodesolver_lsodes
!
! purpose: interface to lsodes ode solver
!
! author : Rahul A. Zaveri
! date : May, 2000
!
!-----------------------------------------------------------------------
subroutine gasodesolver_lsodes( tstart, tstop, iok, &
isvode, jsvode, ksvode, iregime, &
mgaschem, lunerr, lunout, levdbg_err, levdbg_info, &
i_force_dump, iodestatus_count, &
abs_error, rel_error, trun, &
tempbox, pressbox, airdenbox, cboxnew, cboxold, &
rk_m1, rk_m2, rk_m3, rk_m4 )
use module_data_cbmz
use module_cbmz_lsodes_solver, only: lsodes_solver, xsetf, &
set_lsodes_common_vars
implicit none
! subr arguments
real(kind=8) :: trun
integer i, iok, isvode, jsvode, ksvode, i_force_dump, iregime, &
mgaschem, lunerr, lunout, levdbg_err, levdbg_info
integer iodestatus_count(6)
real tstart, tstop, abs_error, rel_error
real tempbox, pressbox, airdenbox
real cboxnew(ngas_z), cboxold(ngas_z)
real rk_m1(nrxn_m1), rk_m2(nrxn_m2), rk_m3(nrxn_m3), rk_m4(nrxn_m4)
! lsodes parameters and local variables
integer itoler, itask, iopt, mf, lwm, nrdim, nidim
integer nruserpar, niuserpar
parameter( itoler = 1, itask = 1, iopt = 1, mf= 222 )
parameter( lwm = 3*ngas_tot*ngas_tot + 12*ngas_tot )
parameter( nrdim = 20 + 9*ngas_tot + lwm )
parameter( nidim = 31 + ngas_tot + ngas_tot*ngas_tot )
parameter( nruserpar = 5 + nrxn_m1 + nrxn_m2 + nrxn_m3 + nrxn_m4)
parameter( niuserpar = ngas_z + 1 )
integer ia, idum, ig, ioffset, istate, iwork(nidim), l
integer ntotvec(1), iuserpar(niuserpar)
integer indx(ngas_z)
integer, save :: iflagout = 0
integer, save :: nlsodes_failures = 0
real dtchem, rwork(nrdim), stot(ngas_tot)
real atolvec(1), rtolvec(1), ruserpar(nruserpar)
character*80 msg
iok = 1 ! reset
call set_lsodes_common_vars()
! sets gas species indices for iregime
call setgasindices( iregime, indx )
! map cboxold --> stot
call mapgasspecies( cboxold, stot, 0, iregime, indx )
!----------------------------------------------------------------------
! set number of species (ntot) for the selected regime for LSODES
if (iregime .eq. 1) then
ntotvec(1) = ngas_r1
else if (iregime .eq. 2) then
ntotvec(1) = ngas_r2
else if (iregime .eq. 3) then
ntotvec(1) = ngas_r3
else if (iregime .eq. 4) then
ntotvec(1) = ngas_r4
else if (iregime .eq. 5) then
ntotvec(1) = ngas_r5
else
ntotvec(1) = ngas_r6
end if
100 continue
! set other LSODES parameters...
iwork(6) = 1000 ! max iterations for a time step
iwork(7) = 1
istate = 1
rwork(6) = dtchem
if(iflagout.eq.0)then
call xsetf(iflagout)
endif
atolvec(1) = abs_error
rtolvec(1) = rel_error
do ig = 1, 5
ruserpar(ig) = ig*7.0
end do
ruserpar(1) = cboxold(ih2o_z)
ruserpar(2) = cboxold(ich4_z)
ruserpar(3) = cboxold(io2_z)
ruserpar(4) = cboxold(in2_z)
ruserpar(5) = cboxold(ih2_z)
ioffset = 5
do ig = 1, nrxn_m1
ruserpar(ioffset+ig) = rk_m1(ig)
end do
ioffset = ioffset + nrxn_m1
do ig = 1, nrxn_m2
ruserpar(ioffset+ig) = rk_m2(ig)
end do
ioffset = ioffset + nrxn_m2
do ig = 1, nrxn_m3
ruserpar(ioffset+ig) = rk_m3(ig)
end do
ioffset = ioffset + nrxn_m3
do ig = 1, nrxn_m4
ruserpar(ioffset+ig) = rk_m4(ig)
end do
iuserpar(1) = iregime
do ig = 1, ngas_z
iuserpar(1+ig) = indx(ig)
end do
call lsodes_solver( &
gasode_cbmz, ntotvec, stot, tstart, tstop, &
itoler, rtolvec, atolvec, itask, istate, iopt, &
rwork, nrdim, iwork, nidim, jcs, mf, &
ruserpar, nruserpar, iuserpar, niuserpar )
if (istate .le. 0) iok = -1
! increment odeinfo counters
if (iok .gt. 0) then
ia = 4
else
ia = 5
end if
iodestatus_count(ia) = iodestatus_count(ia) + 1
! map stot --> cboxnew
call mapgasspecies( cboxnew, stot, 1, iregime, indx )
! do diagnostic output if integration fails OR if i_force_dump > 0
if (iok .gt. 0) then
if (i_force_dump .le. 0) goto 20000
else
nlsodes_failures = nlsodes_failures + 1
end if
msg = ' '
call peg_debugmsg( lunout, levdbg_err, msg )
if (iok .gt. 0) then
msg = '*** gasodesolver_lsodes forced dump'
else
write(msg,*) '*** gasodesolver_lsodes failure no.', &
nlsodes_failures
end if
call peg_debugmsg( lunout, levdbg_err, msg )
msg = 'iregime, iok, i, j, k / t'
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97010) iregime, iok, isvode, jsvode, ksvode
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97020) trun
call peg_debugmsg( lunout, levdbg_err, msg )
if (nlsodes_failures .gt. 1000) then
write(msg,*) '*** exceeded lsodes failure limit =', 1000
call peg_debugmsg( lunout, levdbg_err, msg )
call peg_error_fatal( lunerr, msg )
end if
if (nlsodes_failures .gt. 100) goto 20000
write(msg,*) 'istate -', istate
call peg_debugmsg( lunout, levdbg_err, msg )
msg = &
'tstart, tstop, abs_error, rel_error / temp, press, cair, cos_sza ='
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97020) tstart, tstop, abs_error, rel_error
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97020) tempbox, pressbox, airdenbox, -99.0
call peg_debugmsg( lunout, levdbg_err, msg )
idum = nrxn_m1 + nrxn_m2 + nrxn_m3 + nrxn_m4
msg = 'ngas_z, nrconst_m1+m2+m3+m4 ='
call peg_debugmsg( lunout, levdbg_err, msg )
write(msg,97010) ngas_z, idum
call peg_debugmsg( lunout, levdbg_err, msg )
msg = 'l, name, cboxold, cboxnew for l=1,ngas_z'
call peg_debugmsg( lunout, levdbg_err, msg )
do l = 1, ngas_z
write(msg,97030) l, name_z(l), cboxold(l), cboxnew(l)
call peg_debugmsg( lunout, levdbg_err, msg )
end do
msg = 'rconst for i=1,nrconst_nonzero'
call peg_debugmsg( lunout, levdbg_err, msg )
do ia = 1, nrxn_m1, 4
write(msg,97020) ( rk_m1(ig), ig = ia, min(ia+3,nrxn_m1) )
call peg_debugmsg( lunout, levdbg_err, msg )
end do
do ia = 1, nrxn_m2, 4
write(msg,97020) ( rk_m2(ig), ig = ia, min(ia+3,nrxn_m2) )
call peg_debugmsg( lunout, levdbg_err, msg )
end do
do ia = 1, nrxn_m3, 4
write(msg,97020) ( rk_m3(ig), ig = ia, min(ia+3,nrxn_m3) )
call peg_debugmsg( lunout, levdbg_err, msg )
end do
do ia = 1, nrxn_m4, 4
write(msg,97020) ( rk_m4(ig), ig = ia, min(ia+3,nrxn_m4) )
call peg_debugmsg( lunout, levdbg_err, msg )
end do
97010 format( 6i12 )
97020 format( 4(1pe18.10) )
97030 format(( i3, 1x, a, 2(1pe18.10) ))
! force non-negative values
20000 do l = 1, ngas_z
cboxnew(l) = max( cboxnew(l), 0.0 )
end do
return
end subroutine gasodesolver_lsodes
!***********************************************************************
! < 2.> subr selectgasregime
!
! purpose: selects an optimum combination of gas-phase
! mechanisms based on sensitivity of [OH]
! concentrations to some lumped structure
! hydrocarbon groups concentrations and [DMS]
! concentration.
!
! input : cbox = full species concentrations array (mol/cc)
!
! output: iregime = 1 : com
! = 2 : com + urb
! = 3 : com + urb + bio
! = 4 : com + mar
! = 5 : com + urb + mar
! = 6 : com + urb + bio + mar
! ntot = number of gas-phase species in the selected mechanism
!
! author: Rahul A. Zaveri
! date : April 2000
!
!---------------------------------------------------------------------
subroutine selectgasregime( iregime, iregime_forced, cbox, &
igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4 )
use module_data_cbmz
implicit none
! subr arguments
integer iregime, iregime_forced
integer igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4
real cbox(ngas_z)
! local variables
integer iwork(6)
integer m_m1, m_m2, m_m3, m_m4
real cut_molecpcc
cut_molecpcc = 5.e+6 ! molecules/cc
! initialize mechanism flags
m_m1 = 1 ! 1 (always)
m_m2 = 0 ! 0 or 1
m_m3 = 0 ! 0 or 2
m_m4 = 0 ! 0 or 3
if (igaschem_allowed_m2 .gt. 0) then
if (cbox(ipar_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(iaone_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(imgly_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(ieth_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(iolet_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(iolei_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(ixyl_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(icres_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(ito2_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(icro_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(iopen_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(ionit_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(irooh_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(iro2_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(iano2_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(inap_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(ixo2_z ) .gt. cut_molecpcc) m_m2 = 1
if (cbox(ixpar_z ) .gt. cut_molecpcc) m_m2 = 1
end if
if (igaschem_allowed_m3 .gt. 0) then
if (cbox(iisop_z ) .gt. cut_molecpcc) m_m3 = 2
if (cbox(iisoprd_z ) .gt. cut_molecpcc) m_m3 = 2
if (cbox(iisopp_z ) .gt. cut_molecpcc) m_m3 = 2
if (cbox(iisopn_z ) .gt. cut_molecpcc) m_m3 = 2
if (cbox(iisopo2_z ) .gt. cut_molecpcc) m_m3 = 2
end if
if (igaschem_allowed_m4 .gt. 0) then
if (cbox(idms_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(imsa_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(idmso_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(idmso2_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(ich3so2h_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(ich3sch2oo_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(ich3so2_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(ich3so3_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(ich3so2oo_z ) .gt. cut_molecpcc) m_m4 = 3
if (cbox(ich3so2ch2oo_z) .gt. cut_molecpcc) m_m4 = 3
if (cbox(imtf_z ) .gt. cut_molecpcc) m_m4 = 3
end if
iregime = m_m1 + m_m2*((2-m_m3)/2) + m_m3 + m_m4
! force iregime = iregime_forced
if ((iregime_forced .ge. 1) .and. (iregime_forced .le. 6)) &
iregime = iregime_forced
return
end subroutine selectgasregime
!***********************************************************************
! < 3.> subr setgasindices
!
! purpose: sets gas species indices
!
! author : Rahul A. Zaveri
! date : May, 2000
!
!-----------------------------------------------------------------------
subroutine setgasindices( iregime, indx )
use module_data_cbmz
implicit none
! subr arguments
integer iregime, indx(ngas_z)
! local variables
integer ilast
ilast = 0
indx(:) = -999888777
goto (1,2,3,4,5,6), iregime
1 call setgasindex_m1( ilast, indx ) ! regime 1
return
2 call setgasindex_m1( ilast, indx ) ! regime 2
call setgasindex_m2( ilast, indx )
return
3 call setgasindex_m1( ilast, indx ) ! regime 3
call setgasindex_m2( ilast, indx )
call setgasindex_m3( ilast, indx )
return
4 call setgasindex_m1( ilast, indx ) ! regime 4
call setgasindex_m4( ilast, indx )
return
5 call setgasindex_m1( ilast, indx ) ! regime 5
call setgasindex_m2( ilast, indx )
call setgasindex_m4( ilast, indx )
return
6 call setgasindex_m1( ilast, indx ) ! regime 6
call setgasindex_m2( ilast, indx )
call setgasindex_m3( ilast, indx )
call setgasindex_m4( ilast, indx )
return
end subroutine setgasindices
!***********************************************************************
! < 4.> subr gasrateconstants
!
! purpose: calls regime-dependent subrs for calculating
! gas-phase thermal reaction rate constants
!
! author : Rahul A. Zaveri
! date : May, 2000
!
!-----------------------------------------------------------------------
subroutine gasrateconstants( iregime, tempbox, cair_mlc, &
rk_photo, rk_param, rk_m1, rk_m2, rk_m3, rk_m4 )
use module_data_cbmz
implicit none
! subr arguments
integer iregime
real tempbox, cair_mlc
real rk_photo(nphoto), rk_param(nperox)
real rk_m1(nrxn_m1), rk_m2(nrxn_m2), rk_m3(nrxn_m3), rk_m4(nrxn_m4)
! iregime=1 --> do m1
! iregime=2 --> do m1, m2
! iregime=3 --> do m1, m2, m3
! iregime=4 --> do m1, --, --, m4
! iregime=5 --> do m1, m2, --, m4
! iregime=6 --> do m1, m2, m3, m4
call gasthermrk_m1( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m1, rk_m2 )
if ((iregime .eq. 2) .or. &
(iregime .eq. 3) .or. &
(iregime .eq. 5) .or. &
(iregime .eq. 6)) &
call gasthermrk_m2( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m2 )
if ((iregime .eq. 3) .or. &
(iregime .eq. 6)) &
call gasthermrk_m3( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m3 )
if ((iregime .eq. 4) .or. &
(iregime .eq. 5) .or. &
(iregime .eq. 6)) &
call gasthermrk_m4( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m4 )
return
end subroutine gasrateconstants
!***********************************************************************
! < 3.> subr setgasindex_m1
!
! purpose: defines gas species indices for regime 1
!
! author : Rahul A. Zaveri
! date : December, 1998
!
!-----------------------------------------------------------------------
subroutine setgasindex_m1( ilast, indx )
use module_data_cbmz
implicit none
! subr arguments
integer ilast, indx(ngas_z)
indx(ino_z) = 1
indx(ino2_z) = 2
indx(ino3_z) = 3
indx(in2o5_z) = 4
indx(ihono_z) = 5
indx(ihno3_z) = 6
indx(ihno4_z) = 7
indx(io3_z) = 8
indx(io1d_z) = 9
indx(io3p_z) = 10
indx(ioh_z) = 11
indx(iho2_z) = 12
indx(ih2o2_z) = 13
indx(ico_z) = 14
indx(iso2_z) = 15
indx(ih2so4_z) = 16
indx(inh3_z) = 17
indx(ihcl_z) = 18
indx(ic2h6_z) = 19
indx(ich3o2_z) = 20
indx(iethp_z) = 21
indx(ihcho_z) = 22
indx(ich3oh_z) = 23
indx(ic2h5oh_z) = 24
indx(ich3ooh_z) = 25
indx(iethooh_z) = 26
indx(iald2_z) = 27
indx(ihcooh_z) = 28
indx(ircooh_z) = 29
indx(ic2o3_z) = 30
indx(ipan_z) = 31
ilast = indx(ipan_z)
return
end subroutine setgasindex_m1
!***********************************************************************
! < 4.> subr setgasindex_m2
!
! purpose: defines gas species indices for regime 2
!
! author : Rahul A. Zaveri
! date : December, 1998
!
!-----------------------------------------------------------------------
subroutine setgasindex_m2( ilast, indx )
use module_data_cbmz
implicit none
! subr arguments
integer ilast, indx(ngas_z)
indx(ipar_z) = ilast + 1
indx(iaone_z) = ilast + 2
indx(imgly_z) = ilast + 3
indx(ieth_z) = ilast + 4
indx(iolet_z) = ilast + 5
indx(iolei_z) = ilast + 6
indx(itol_z) = ilast + 7
indx(ixyl_z) = ilast + 8
indx(icres_z) = ilast + 9
indx(ito2_z) = ilast + 10
indx(icro_z) = ilast + 11
indx(iopen_z) = ilast + 12
indx(ionit_z) = ilast + 13
! indx(ipan_z) = ilast + 14
! indx(ircooh_z) = ilast + 15
indx(irooh_z) = ilast + 14
! indx(ic2o3_z) = ilast + 17
indx(iro2_z) = ilast + 15
indx(iano2_z) = ilast + 16
indx(inap_z) = ilast + 17
indx(ixo2_z) = ilast + 18
indx(ixpar_z) = ilast + 19
ilast = indx(ixpar_z)
return
end subroutine setgasindex_m2
!***********************************************************************
! < 5.> subr setgasindex_m3
!
! purpose: defines gas species indices for regime 3
!
! author : Rahul A. Zaveri
! date : December, 1998
!
!-----------------------------------------------------------------------
subroutine setgasindex_m3( ilast, indx )
use module_data_cbmz
implicit none
! subr arguments
integer ilast, indx(ngas_z)
indx(iisop_z) = ilast + 1
indx(iisoprd_z) = ilast + 2
indx(iisopp_z) = ilast + 3
indx(iisopn_z) = ilast + 4
indx(iisopo2_z) = ilast + 5
ilast = indx(iisopo2_z)
return
end subroutine setgasindex_m3
!***********************************************************************
! < 6.> subr setgasindex_m4
!
! purpose: defines gas species indices for regime 4
!
! author : Rahul A. Zaveri
! date : December, 1998
!
!-----------------------------------------------------------------------
subroutine setgasindex_m4( ilast, indx )
use module_data_cbmz
implicit none
! subr arguments
integer ilast, indx(ngas_z)
!
indx(idms_z) = ilast + 1
indx(imsa_z) = ilast + 2
indx(idmso_z) = ilast + 3
indx(idmso2_z) = ilast + 4
indx(ich3so2h_z) = ilast + 5
indx(ich3sch2oo_z) = ilast + 6
indx(ich3so2_z) = ilast + 7
indx(ich3so3_z) = ilast + 8
indx(ich3so2oo_z) = ilast + 9
indx(ich3so2ch2oo_z) = ilast + 10
indx(imtf_z) = ilast + 11
ilast = indx(imtf_z)
return
end subroutine setgasindex_m4
!***********************************************************************
! < 9.> subr mapgasspecies
!
! purpose: map gas species between stot and cbox arrays
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine mapgasspecies( cbox, stot, imap, iregime, indx )
use module_data_cbmz
implicit none
! subr arguments
integer imap, iregime, indx(ngas_z)
real cbox(ngas_z)
real stot(ngas_tot)
!
!
goto (1,2,3,4,5,6), iregime
!
!
1 call mapgas_m1( cbox, stot, imap, indx )
return
!
!
2 call mapgas_m1( cbox, stot, imap, indx )
call mapgas_m2( cbox, stot, imap, indx )
return
!
!
3 call mapgas_m1( cbox, stot, imap, indx )
call mapgas_m2( cbox, stot, imap, indx )
call mapgas_m3( cbox, stot, imap, indx )
return
!
!
4 call mapgas_m1( cbox, stot, imap, indx )
call mapgas_m4( cbox, stot, imap, indx )
return
!
!
5 call mapgas_m1( cbox, stot, imap, indx )
call mapgas_m2( cbox, stot, imap, indx )
call mapgas_m4( cbox, stot, imap, indx )
return
!
!
6 call mapgas_m1( cbox, stot, imap, indx )
call mapgas_m2( cbox, stot, imap, indx )
call mapgas_m3( cbox, stot, imap, indx )
call mapgas_m4( cbox, stot, imap, indx )
return
end subroutine mapgasspecies
!***********************************************************************
! <10.> subr mapgas_m1
!
! purpose: maps gas species between stot and cbox arrays for mechanism 1
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine mapgas_m1( cbox, stot, imap, indx )
use module_data_cbmz
implicit none
! subr arguments
integer imap, indx(ngas_z)
real cbox(ngas_z)
real stot(ngas_tot)
if(imap.eq.0)then ! map cbox --> stot (both molec/cc)
stot(indx(ino_z)) = cbox(ino_z)
stot(indx(ino2_z)) = cbox(ino2_z)
stot(indx(ino3_z)) = cbox(ino3_z)
stot(indx(in2o5_z)) = cbox(in2o5_z)
stot(indx(ihono_z)) = cbox(ihono_z)
stot(indx(ihno3_z)) = cbox(ihno3_z)
stot(indx(ihno4_z)) = cbox(ihno4_z)
stot(indx(io3_z)) = cbox(io3_z)
stot(indx(io1d_z)) = cbox(io1d_z)
stot(indx(io3p_z)) = cbox(io3p_z)
stot(indx(ioh_z)) = cbox(ioh_z)
stot(indx(iho2_z)) = cbox(iho2_z)
stot(indx(ih2o2_z)) = cbox(ih2o2_z)
stot(indx(ico_z)) = cbox(ico_z)
stot(indx(iso2_z)) = cbox(iso2_z)
stot(indx(ih2so4_z)) = cbox(ih2so4_z)
stot(indx(inh3_z)) = cbox(inh3_z)
stot(indx(ihcl_z)) = cbox(ihcl_z)
stot(indx(ic2h6_z)) = cbox(ic2h6_z)
stot(indx(ich3o2_z)) = cbox(ich3o2_z)
stot(indx(iethp_z)) = cbox(iethp_z)
stot(indx(ihcho_z)) = cbox(ihcho_z)
stot(indx(ich3oh_z)) = cbox(ich3oh_z)
stot(indx(ic2h5oh_z)) = cbox(ic2h5oh_z)
stot(indx(ich3ooh_z)) = cbox(ich3ooh_z)
stot(indx(iethooh_z)) = cbox(iethooh_z)
stot(indx(iald2_z)) = cbox(iald2_z)
stot(indx(ihcooh_z)) = cbox(ihcooh_z)
stot(indx(ircooh_z)) = cbox(ircooh_z)
stot(indx(ic2o3_z)) = cbox(ic2o3_z)
stot(indx(ipan_z)) = cbox(ipan_z)
!
else ! map stot --> cbox (both molec/cc)
cbox(ino_z) = stot(indx(ino_z))
cbox(ino2_z) = stot(indx(ino2_z))
cbox(ino3_z) = stot(indx(ino3_z))
cbox(in2o5_z) = stot(indx(in2o5_z))
cbox(ihono_z) = stot(indx(ihono_z))
cbox(ihno3_z) = stot(indx(ihno3_z))
cbox(ihno4_z) = stot(indx(ihno4_z))
cbox(io3_z) = stot(indx(io3_z))
cbox(io1d_z) = stot(indx(io1d_z))
cbox(io3p_z) = stot(indx(io3p_z))
cbox(ioh_z) = stot(indx(ioh_z))
cbox(iho2_z) = stot(indx(iho2_z))
cbox(ih2o2_z) = stot(indx(ih2o2_z))
cbox(ico_z) = stot(indx(ico_z))
cbox(iso2_z) = stot(indx(iso2_z))
cbox(ih2so4_z) = stot(indx(ih2so4_z))
cbox(inh3_z) = stot(indx(inh3_z))
cbox(ihcl_z) = stot(indx(ihcl_z))
cbox(ic2h6_z) = stot(indx(ic2h6_z))
cbox(ich3o2_z) = stot(indx(ich3o2_z))
cbox(iethp_z) = stot(indx(iethp_z))
cbox(ihcho_z) = stot(indx(ihcho_z))
cbox(ich3oh_z) = stot(indx(ich3oh_z))
cbox(ic2h5oh_z) = stot(indx(ic2h5oh_z))
cbox(ich3ooh_z) = stot(indx(ich3ooh_z))
cbox(iethooh_z) = stot(indx(iethooh_z))
cbox(iald2_z) = stot(indx(iald2_z))
cbox(ihcooh_z) = stot(indx(ihcooh_z))
cbox(ircooh_z) = stot(indx(ircooh_z))
cbox(ic2o3_z) = stot(indx(ic2o3_z))
cbox(ipan_z) = stot(indx(ipan_z))
endif
return
end subroutine mapgas_m1
!***********************************************************************
! <11.> subr mapgas_m2
!
! purpose: maps gas species between stot and cbox arrays for mechanism 2
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine mapgas_m2( cbox, stot, imap, indx )
use module_data_cbmz
implicit none
! subr arguments
integer imap, indx(ngas_z)
real cbox(ngas_z)
real stot(ngas_tot)
if(imap.eq.0)then ! map cbox --> stot (both molec/cc)
stot(indx(ipar_z)) = cbox(ipar_z)
stot(indx(iaone_z)) = cbox(iaone_z)
stot(indx(imgly_z)) = cbox(imgly_z)
stot(indx(ieth_z)) = cbox(ieth_z)
stot(indx(iolet_z)) = cbox(iolet_z)
stot(indx(iolei_z)) = cbox(iolei_z)
stot(indx(itol_z)) = cbox(itol_z)
stot(indx(ixyl_z)) = cbox(ixyl_z)
stot(indx(icres_z)) = cbox(icres_z)
stot(indx(ito2_z)) = cbox(ito2_z)
stot(indx(icro_z)) = cbox(icro_z)
stot(indx(iopen_z)) = cbox(iopen_z)
stot(indx(ionit_z)) = cbox(ionit_z)
! stot(indx(ipan_z)) = cbox(ipan_z)
! stot(indx(ircooh_z)) = cbox(ircooh_z)
stot(indx(irooh_z)) = cbox(irooh_z)
! stot(indx(ic2o3_z)) = cbox(ic2o3_z)
stot(indx(iro2_z)) = cbox(iro2_z)
stot(indx(iano2_z)) = cbox(iano2_z)
stot(indx(inap_z)) = cbox(inap_z)
stot(indx(ixo2_z)) = cbox(ixo2_z)
stot(indx(ixpar_z)) = cbox(ixpar_z)
!
else ! map stot --> cbox (both molec/cc)
cbox(ipar_z) = stot(indx(ipar_z))
cbox(iaone_z) = stot(indx(iaone_z))
cbox(imgly_z) = stot(indx(imgly_z))
cbox(ieth_z) = stot(indx(ieth_z))
cbox(iolet_z) = stot(indx(iolet_z))
cbox(iolei_z) = stot(indx(iolei_z))
cbox(itol_z) = stot(indx(itol_z))
cbox(ixyl_z) = stot(indx(ixyl_z))
cbox(icres_z) = stot(indx(icres_z))
cbox(ito2_z) = stot(indx(ito2_z))
cbox(icro_z) = stot(indx(icro_z))
cbox(iopen_z) = stot(indx(iopen_z))
cbox(ionit_z) = stot(indx(ionit_z))
! cbox(ipan_z) = stot(indx(ipan_z))
! cbox(ircooh_z) = stot(indx(ircooh_z))
cbox(irooh_z) = stot(indx(irooh_z))
! cbox(ic2o3_z) = stot(indx(ic2o3_z))
cbox(iro2_z) = stot(indx(iro2_z))
cbox(iano2_z) = stot(indx(iano2_z))
cbox(inap_z) = stot(indx(inap_z))
cbox(ixo2_z) = stot(indx(ixo2_z))
cbox(ixpar_z) = stot(indx(ixpar_z))
endif
return
end subroutine mapgas_m2
!***********************************************************************
! <12.> subr mapgas_m3
!
! purpose: maps gas species between stot and cbox arrays for mechanism 3
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine mapgas_m3( cbox, stot, imap, indx )
use module_data_cbmz
implicit none
! subr arguments
integer imap, indx(ngas_z)
real cbox(ngas_z)
real stot(ngas_tot)
if(imap.eq.0)then ! map cbox --> stot (both molec/cc)
stot(indx(iisop_z)) = cbox(iisop_z)
stot(indx(iisoprd_z)) = cbox(iisoprd_z)
stot(indx(iisopp_z)) = cbox(iisopp_z)
stot(indx(iisopn_z)) = cbox(iisopn_z)
stot(indx(iisopo2_z)) = cbox(iisopo2_z)
!
else ! map stot --> cbox (both molec/cc)
cbox(iisop_z) = stot(indx(iisop_z))
cbox(iisoprd_z) = stot(indx(iisoprd_z))
cbox(iisopp_z) = stot(indx(iisopp_z))
cbox(iisopn_z) = stot(indx(iisopn_z))
cbox(iisopo2_z) = stot(indx(iisopo2_z))
endif
return
end subroutine mapgas_m3
!***********************************************************************
! <13.> subr mapgas_m4
!
! purpose: maps gas species between stot and cbox arrays for mechanism 4
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine mapgas_m4( cbox, stot, imap, indx )
use module_data_cbmz
implicit none
! subr arguments
integer imap, indx(ngas_z)
real cbox(ngas_z)
real stot(ngas_tot)
if(imap.eq.0)then ! map cbox --> stot (both molec/cc)
stot(indx(idms_z)) = cbox(idms_z)
stot(indx(imsa_z)) = cbox(imsa_z)
stot(indx(idmso_z)) = cbox(idmso_z)
stot(indx(idmso2_z)) = cbox(idmso2_z)
stot(indx(ich3so2h_z)) = cbox(ich3so2h_z)
stot(indx(ich3sch2oo_z)) = cbox(ich3sch2oo_z)
stot(indx(ich3so2_z)) = cbox(ich3so2_z)
stot(indx(ich3so3_z)) = cbox(ich3so3_z)
stot(indx(ich3so2oo_z)) = cbox(ich3so2oo_z)
stot(indx(ich3so2ch2oo_z))= cbox(ich3so2ch2oo_z)
stot(indx(imtf_z)) = cbox(imtf_z)
!
else ! map stot --> cbox (both molec/cc)
cbox(idms_z) = stot(indx(idms_z))
cbox(imsa_z) = stot(indx(imsa_z))
cbox(idmso_z) = stot(indx(idmso_z))
cbox(idmso2_z) = stot(indx(idmso2_z))
cbox(ich3so2h_z) = stot(indx(ich3so2h_z))
cbox(ich3sch2oo_z) = stot(indx(ich3sch2oo_z))
cbox(ich3so2_z) = stot(indx(ich3so2_z))
cbox(ich3so3_z) = stot(indx(ich3so3_z))
cbox(ich3so2oo_z) = stot(indx(ich3so2oo_z))
cbox(ich3so2ch2oo_z)= stot(indx(ich3so2ch2oo_z))
cbox(imtf_z) = stot(indx(imtf_z))
endif
return
end subroutine mapgas_m4
!***********************************************************************
! <xx.> subr check_userpar
!
! purpose: called by lsodes (external)
! computes time derivatives of species concentrations ds/dt.
! by calling subr. gasrate and ode
!
! author : Rahul A. Zaveri
! date : December 1998
!
!---------------------------------------------------------------------------
subroutine check_userpar( ruserpar, nruserpar, iuserpar, niuserpar )
use module_data_cbmz
implicit none
! subr arguments
integer nruserpar, niuserpar
integer iuserpar(niuserpar)
real ruserpar(nruserpar)
! local variables
integer i
real dum
character*80 msg
if (nruserpar .ne. (5 + nrxn_m1 + nrxn_m2 + nrxn_m3 + nrxn_m4)) then
write(msg,9010) 'nruserpar', -1, nruserpar
call wrf_error_fatal( msg )
end if
if (niuserpar .ne. (ngas_z + 1)) then
write(msg,9010) 'niuserpar', -1, niuserpar
call wrf_error_fatal( msg )
end if
9010 format( '*** check_userpar error -- ', a, 1x, i8, 1x, i8 )
return
end subroutine check_userpar
!***********************************************************************
! <14.> subr gasode_cbmz
!
! purpose: called by lsodes (external)
! computes time derivatives of species concentrations ds/dt.
! by calling subr. gasrate and ode
!
! author : Rahul A. Zaveri
! date : December 1998
!
!---------------------------------------------------------------------------
subroutine gasode_cbmz( ntot, tt, s, sdot, &
ruserpar, nruserpar, iuserpar, niuserpar )
use module_data_cbmz
implicit none
! subr arguments
integer ntot, nruserpar, niuserpar
integer iuserpar(niuserpar)
real tt
real s(ngas_tot), sdot(ngas_tot), ruserpar(nruserpar)
! local variables
integer ig, ioffset, iregime, irxn
integer indx(ngas_z)
real h2o, ch4, oxygen, nitrogen, hydrogen
real rk_m1(nrxn_m1), r_m1(nrxn_m1)
real rk_m2(nrxn_m2), r_m2(nrxn_m2)
real rk_m3(nrxn_m3), r_m3(nrxn_m3)
real rk_m4(nrxn_m4), r_m4(nrxn_m4)
real p_m1(ngas_tot), d_m1(ngas_tot)
real p_m2(ngas_tot), d_m2(ngas_tot)
real p_m3(ngas_tot), d_m3(ngas_tot)
real p_m4(ngas_tot), d_m4(ngas_tot)
! test on userpar
call check_userpar( ruserpar, nruserpar, iuserpar, niuserpar )
iregime = iuserpar(1)
do ig = 1, ngas_z
indx(ig) = iuserpar(ig+1)
end do
h2o = ruserpar(1)
ch4 = ruserpar(2)
oxygen = ruserpar(3)
nitrogen = ruserpar(4)
hydrogen = ruserpar(5)
ioffset = 5
do ig = 1, nrxn_m1
rk_m1(ig) = ruserpar(ioffset+ig)
end do
ioffset = ioffset + nrxn_m1
do ig = 1, nrxn_m2
rk_m2(ig) = ruserpar(ioffset+ig)
end do
ioffset = ioffset + nrxn_m2
do ig = 1, nrxn_m3
rk_m3(ig) = ruserpar(ioffset+ig)
end do
ioffset = ioffset + nrxn_m3
do ig = 1, nrxn_m4
rk_m4(ig) = ruserpar(ioffset+ig)
end do
! initialize to zero
do irxn=1,nrxn_m1
r_m1(irxn) = 0.
enddo
do irxn=1,nrxn_m2
r_m2(irxn) = 0.
enddo
do irxn=1,nrxn_m3
r_m3(irxn) = 0.
enddo
do irxn=1,nrxn_m4
r_m4(irxn) = 0.
enddo
!
!
! initialize to zero
do ig=1,ngas_tot
p_m1(ig) = 0.
p_m2(ig) = 0.
p_m3(ig) = 0.
p_m4(ig) = 0.
!
d_m1(ig) = 0.
d_m2(ig) = 0.
d_m3(ig) = 0.
d_m4(ig) = 0.
enddo
! iregime=1 --> do m1
! iregime=2 --> do m1, m2
! iregime=3 --> do m1, m2, m3
! iregime=4 --> do m1, --, --, m4
! iregime=5 --> do m1, m2, --, m4
! iregime=6 --> do m1, m2, m3, m4
call gasrate_m1( indx, s, r_m1, r_m2, rk_m1, rk_m2, &
h2o, ch4, oxygen, nitrogen, hydrogen )
if ((iregime .eq. 2) .or. &
(iregime .eq. 3) .or. &
(iregime .eq. 5) .or. &
(iregime .eq. 6)) &
call gasrate_m2( indx, s, r_m2, rk_m2 )
if ((iregime .eq. 3) .or. &
(iregime .eq. 6)) &
call gasrate_m3( indx, s, r_m3, rk_m3 )
if ((iregime .eq. 4) .or. &
(iregime .eq. 5) .or. &
(iregime .eq. 6)) &
call gasrate_m4( indx, s, r_m4, rk_m4, oxygen )
call gasode_m1( indx, r_m1, p_m1, d_m1, r_m2 )
if ((iregime .eq. 2) .or. &
(iregime .eq. 3) .or. &
(iregime .eq. 5) .or. &
(iregime .eq. 6)) &
call gasode_m2( indx, r_m2, p_m2, d_m2 )
if ((iregime .eq. 3) .or. &
(iregime .eq. 6)) &
call gasode_m3( indx, r_m3, p_m3, d_m3 )
if ((iregime .eq. 4) .or. &
(iregime .eq. 5) .or. &
(iregime .eq. 6)) &
call gasode_m4( indx, r_m4, p_m4, d_m4 )
if (iregime .eq. 1) then
! regime = 1
do ig = 1, ngas_r1
sdot(ig) = real( dble(p_m1(ig)) - &
dble(d_m1(ig)) )
end do
else if (iregime .eq. 2) then
! regime = 2
do ig = 1, ngas_r2
sdot(ig) = real( dble(p_m1(ig)+p_m2(ig)) - &
dble(d_m1(ig)+d_m2(ig)) )
end do
else if (iregime .eq. 3) then
! regime = 3
do ig = 1, ngas_r3
sdot(ig) = real( dble(p_m1(ig)+p_m2(ig)+p_m3(ig)) - &
dble(d_m1(ig)+d_m2(ig)+d_m3(ig)) )
end do
else if (iregime .eq. 4) then
! regime = 4
do ig = 1, ngas_r4
sdot(ig) = real( dble(p_m1(ig)+p_m4(ig)) - &
dble(d_m1(ig)+d_m4(ig)) )
end do
else if (iregime .eq. 5) then
! regime = 5
do ig = 1, ngas_r5
sdot(ig) = real( dble(p_m1(ig)+p_m2(ig)+p_m4(ig)) - &
dble(d_m1(ig)+d_m2(ig)+d_m4(ig)) )
end do
else if (iregime .eq. 6) then
! regime = 6
do ig = 1, ngas_r6
sdot(ig) = real( dble(p_m1(ig)+p_m2(ig)+p_m3(ig)+p_m4(ig)) - &
dble(d_m1(ig)+d_m2(ig)+d_m3(ig)+d_m4(ig)) )
end do
end if
return
end subroutine gasode_cbmz
!***********************************************************************
! <15.> subr jcs
!
! purpose: external dummy jacobian evaluation for LSODES (when mf=222)
!
!-----------------------------------------------------------------------
subroutine jcs( ngas, tt, s, j, ian, jan, pdj, &
ruserpar, nruserpar, iuserpar, niuserpar )
implicit none
integer ngas, j, ian(*), jan(*), nruserpar, niuserpar
integer iuserpar(niuserpar)
real tt, s(*), pdj(*)
real ruserpar(nruserpar)
! test on userpar
call check_userpar( ruserpar, nruserpar, iuserpar, niuserpar )
return
end subroutine jcs
!***********************************************************************
! <16.> subr gasode_m1
!
! purpose: updates production and destruction rates for mechanism 1
! background troposphere
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine gasode_m1( indx, r_m1, p_m1, d_m1, r_m2 )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real r_m1(nrxn_m1), p_m1(ngas_tot), d_m1(ngas_tot)
real r_m2(nrxn_m2)
p_m1(indx(ino_z))= r_m1(1)+0.11*r_m1(2) &
+r_m1(3)+r_m1(15)+r_m1(38)
d_m1(indx(ino_z))= r_m1(17)+r_m1(18)+r_m1(23) &
+r_m1(33)+r_m1(37)+r_m1(57) &
+r_m1(58) &
+r_m2(34)
!
p_m1(indx(ino2_z))= 0.89*r_m1(2)+r_m1(4) &
+r_m1(5)+r_m1(6)+r_m1(17) &
+r_m1(18)+r_m1(25) &
+r_m1(26)+r_m1(28) &
+r_m1(33)+r_m1(36) &
+r_m1(37)+r_m1(37) &
+r_m1(38)+r_m1(40) &
+r_m1(40)+.7*r_m1(41) &
+r_m1(43)+r_m1(57) &
+r_m1(58)+r_m1(59) &
+r_m1(60) &
+r_m2(32)+r_m2(34)+r_m2(39)
d_m1(indx(ino2_z))= r_m1(1)+r_m1(15)+r_m1(16) &
+r_m1(19)+r_m1(24) &
+r_m1(34)+r_m1(35) &
+r_m1(38)+r_m1(39) &
+r_m2(31)
!
p_m1(indx(ino3_z))= r_m1(6)+r_m1(16)+r_m1(19) &
+r_m1(27)+r_m1(43)
d_m1(indx(ino3_z))= r_m1(2)+r_m1(25)+r_m1(37) &
+r_m1(38)+r_m1(39) &
+r_m1(40)+r_m1(40) &
+r_m1(41)+r_m1(52) &
+r_m1(59)+r_m1(60) &
+r_m2(4)+r_m2(39)
!
p_m1(indx(in2o5_z))= r_m1(39)
d_m1(indx(in2o5_z))= r_m1(6)+r_m1(42) &
+r_m1(43)
!
p_m1(indx(ihono_z))= r_m1(23)+r_m1(35)
d_m1(indx(ihono_z))= r_m1(3)+r_m1(26)
!
p_m1(indx(ihno3_z))= r_m1(24)+.3*r_m1(41) &
+r_m1(42)+r_m1(42) &
+r_m1(52) &
+r_m2(4)
d_m1(indx(ihno3_z))= r_m1(4)+r_m1(27)
!
p_m1(indx(ihno4_z))= r_m1(34)
d_m1(indx(ihno4_z))= r_m1(5)+r_m1(28) &
+r_m1(36)
!
p_m1(indx(io3_z))= r_m1(13) &
+.4*r_m2(44)
d_m1(indx(io3_z))= r_m1(7)+r_m1(8)+r_m1(14) &
+r_m1(18)+r_m1(19)+r_m1(20) &
+r_m1(21)
!
p_m1(indx(io1d_z))= r_m1(8)
d_m1(indx(io1d_z))= r_m1(10)+r_m1(11) &
+r_m1(12)
!
p_m1(indx(io3p_z))= r_m1(1)+0.89*r_m1(2) &
+r_m1(7)+r_m1(10)+r_m1(11)
d_m1(indx(io3p_z))= r_m1(13)+r_m1(14) &
+r_m1(15)+r_m1(16) &
+r_m1(17)
!
p_m1(indx(ioh_z))= r_m1(3)+r_m1(4)+2*r_m1(9) &
+2*r_m1(12)+r_m1(21) &
+r_m1(33)+.7*r_m1(41) &
+r_m1(53)+r_m1(54)+.3*r_m1(55) &
+.5*r_m1(56)
d_m1(indx(ioh_z))= r_m1(20)+r_m1(22)+r_m1(23) &
+r_m1(24)+r_m1(25)+r_m1(26) &
+r_m1(27)+r_m1(28)+r_m1(29) &
+r_m1(30)+r_m1(44)+r_m1(45) &
+r_m1(46)+r_m1(47)+r_m1(48) &
+r_m1(51)+r_m1(55)+r_m1(56) &
+r_m1(65) &
+r_m2(3)
!
p_m1(indx(iho2_z))= r_m1(5)+r_m1(20)+r_m1(22) &
+r_m1(25)+r_m1(30) &
+r_m1(36)+r_m1(44) &
+r_m1(45)+r_m1(48) &
+2*r_m1(49)+r_m1(51) &
+r_m1(52)+r_m1(53) &
+r_m1(54)+r_m1(57) &
+r_m1(58)+r_m1(59) &
+r_m1(60)+.32*r_m1(63) &
+.6*r_m1(64)+r_m1(65) &
+r_m2(2)
d_m1(indx(iho2_z))= r_m1(21)+r_m1(29) &
+r_m1(31)+r_m1(31) &
+r_m1(32)+r_m1(32) &
+r_m1(33)+r_m1(34) &
+r_m1(35)+r_m1(41) &
+r_m1(61)+r_m1(62) &
+r_m2(44)
!
p_m1(indx(ih2o2_z))= r_m1(31)+r_m1(32)
d_m1(indx(ih2o2_z))= r_m1(9)+r_m1(30)
!
p_m1(indx(ico_z))= r_m1(49)+r_m1(50)+r_m1(51) &
+r_m1(52) &
+r_m2(2)
d_m1(indx(ico_z))= r_m1(44)
!
p_m1(indx(iso2_z))= 0.0
d_m1(indx(iso2_z))= r_m1(45)
!
p_m1(indx(ih2so4_z))= r_m1(45)
d_m1(indx(ih2so4_z))= 0.0
!
p_m1(indx(inh3_z))= 0.0
d_m1(indx(inh3_z))= 0.0
!
p_m1(indx(ihcl_z))= 0.0
d_m1(indx(ihcl_z))= 0.0
!
p_m1(indx(ic2h6_z))= .2*r_m1(64)
d_m1(indx(ic2h6_z))= r_m1(47)
!
p_m1(indx(ich3o2_z))= r_m1(46)+.7*r_m1(55) &
+r_m2(2)+r_m2(34)+r_m2(39)+r_m2(49)
d_m1(indx(ich3o2_z))= r_m1(57)+r_m1(59) &
+r_m1(61)+r_m1(63)
!
p_m1(indx(iethp_z))= r_m1(47)+.5*r_m1(56)
d_m1(indx(iethp_z))= r_m1(58)+r_m1(60) &
+r_m1(62)+r_m1(64)
!
p_m1(indx(ihcho_z))= r_m1(48)+r_m1(53) &
+.3*r_m1(55)+r_m1(57) &
+r_m1(59)+.66*r_m1(63)
d_m1(indx(ihcho_z))= r_m1(49)+r_m1(50) &
+r_m1(51)+r_m1(52)
!
p_m1(indx(ich3oh_z))= .34*r_m1(63)
d_m1(indx(ich3oh_z))= r_m1(48)
!
p_m1(indx(ic2h5oh_z))= 0.0
d_m1(indx(ic2h5oh_z))= r_m1(65)
!
p_m1(indx(ich3ooh_z))= r_m1(61)
d_m1(indx(ich3ooh_z))= r_m1(53)+r_m1(55)
!
p_m1(indx(iethooh_z))= r_m1(62)
d_m1(indx(iethooh_z))= r_m1(54)+r_m1(56)
!
p_m1(indx(iald2_z))= r_m1(54)+.5*r_m1(56) &
+r_m1(58)+r_m1(60) &
+.8*r_m1(64)+r_m1(65)
d_m1(indx(iald2_z))= r_m2(2)+r_m2(3)+r_m2(4)
!
p_m1(indx(ihcooh_z))= 0.0
d_m1(indx(ihcooh_z))= 0.0
!
p_m1(indx(ircooh_z))= .4*r_m2(44)
d_m1(indx(ircooh_z))= 0.0
!
p_m1(indx(ic2o3_z))= r_m2(3)+r_m2(4)+r_m2(32)
d_m1(indx(ic2o3_z))= r_m2(31)+r_m2(34)+r_m2(39)+r_m2(44)+r_m2(49)
!
p_m1(indx(ipan_z))= r_m2(31)
d_m1(indx(ipan_z))= r_m2(32)
return
end subroutine gasode_m1
!***********************************************************************
! <17.> subr gasode_m2
!
! purpose: updates production and destruction rates for mechanism 2
! anthropogenic hydrocarbons
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine gasode_m2( indx, r_m2, p_m2, d_m2 )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real r_m2(nrxn_m2), p_m2(ngas_tot), d_m2(ngas_tot)
p_m2(indx(ino_z))= 0.0
d_m2(indx(ino_z))= r_m2(20)+r_m2(33) +r_m2(35) &
+r_m2(36)+r_m2(37)
!
p_m2(indx(ino2_z))= .95*r_m2(20)+r_m2(30) +.84*r_m2(33) &
+r_m2(35)+1.5*r_m2(36)+r_m2(37) &
+r_m2(38) +r_m2(40)+1.5*r_m2(41)+r_m2(42) &
+.5*r_m2(51)
d_m2(indx(ino2_z))= r_m2(23)
!
p_m2(indx(ino3_z))= 0.0
d_m2(indx(ino3_z))= +r_m2(9)+r_m2(16)+r_m2(17)+r_m2(22) &
+r_m2(38) +r_m2(40)+r_m2(41)+r_m2(42)
!
p_m2(indx(ihno3_z))= +r_m2(9)+r_m2(22)
d_m2(indx(ihno3_z))= 0.0
!
p_m2(indx(io3_z))= 0.0
d_m2(indx(io3_z))= r_m2(10)+r_m2(12)+r_m2(13)+r_m2(26)
!
p_m2(indx(ioh_z))= .12*r_m2(10)+.33*r_m2(12)+.60*r_m2(13) &
+.08*r_m2(26)+r_m2(27)+.23*r_m2(28)
d_m2(indx(ioh_z))= r_m2(1) +r_m2(6)+r_m2(8)+r_m2(11) &
+r_m2(14)+r_m2(15)+r_m2(18)+r_m2(19)+r_m2(21) &
+r_m2(24)+r_m2(28)+r_m2(29)
!
p_m2(indx(iho2_z))= +r_m2(7)+.22*r_m2(10)+r_m2(11) &
+.26*r_m2(12)+.22*r_m2(13)+r_m2(14)+r_m2(15) &
+.2*r_m2(18)+.55*r_m2(19)+.95*r_m2(20) &
+.6*r_m2(21)+2*r_m2(24)+r_m2(25)+.76*r_m2(26) &
+.9*r_m2(27)+.9*r_m2(30)+.76*r_m2(33)+.5*r_m2(36) &
+.9*r_m2(38)+.5*r_m2(41)+.54*r_m2(48)
d_m2(indx(iho2_z))= r_m2(43) +r_m2(45)+r_m2(46)+r_m2(47)
!
p_m2(indx(ico_z))= +r_m2(7)+r_m2(9)+.24*r_m2(10) &
+.31*r_m2(12)+.30*r_m2(13)+2*r_m2(24)+r_m2(25) &
+.69*r_m2(26)
d_m2(indx(ico_z))= 0.0
!
p_m2(indx(ipar_z))= 1.1*r_m2(19)
d_m2(indx(ipar_z))= r_m2(1) + r_m2(53)
!
p_m2(indx(ich3oh_z))= .03*r_m2(12)+.04*r_m2(13)
d_m2(indx(ich3oh_z))= 0.0
!
p_m2(indx(ihcho_z))= r_m2(10)+1.56*r_m2(11)+.57*r_m2(12)+r_m2(14) &
+r_m2(24)+.7*r_m2(26)+r_m2(35)+.5*r_m2(36) &
+r_m2(40)+.5*r_m2(41)+.7*r_m2(50)+.5*r_m2(51)
d_m2(indx(ihcho_z))= 0.0
!
p_m2(indx(iald2_z))= .22*r_m2(11)+.47*r_m2(12)+1.03*r_m2(13) &
+r_m2(14)+1.77*r_m2(15)+.03*r_m2(26)+.3*r_m2(27) &
+.04*r_m2(28)+.3*r_m2(30)+.25*r_m2(33)+.5*r_m2(36) &
+.3*r_m2(38)+.5*r_m2(41)+.21*r_m2(48)+.5*r_m2(51)
d_m2(indx(iald2_z))= 0.0
!
p_m2(indx(ihcooh_z))= .52*r_m2(10)+.22*r_m2(12)
d_m2(indx(ihcooh_z))= 0.0
!
p_m2(indx(iaone_z))= .07*r_m2(13)+.23*r_m2(15)+.74*r_m2(27) &
+.74*r_m2(30)+.62*r_m2(33)+.74*r_m2(38) &
+.57*r_m2(48)+.15*r_m2(50)
d_m2(indx(iaone_z))= r_m2(5)+r_m2(6)
!
p_m2(indx(imgly_z))= .04*r_m2(12)+.07*r_m2(13)+.8*r_m2(19) &
+.2*r_m2(26)+.19*r_m2(28)+.15*r_m2(50)
d_m2(indx(imgly_z))= r_m2(7)+r_m2(8)+r_m2(9)
!
p_m2(indx(ieth_z))= 0.0
d_m2(indx(ieth_z))= r_m2(10)+r_m2(11)
!
p_m2(indx(iolet_z))= 0.0
d_m2(indx(iolet_z))= r_m2(12)+r_m2(14)+r_m2(16)
!
p_m2(indx(iolei_z))= 0.0
d_m2(indx(iolei_z))= r_m2(13)+r_m2(15)+r_m2(17)
!
p_m2(indx(itol_z))= 0.0
d_m2(indx(itol_z))= r_m2(18)
!
p_m2(indx(ixyl_z))= 0.0
d_m2(indx(ixyl_z))= r_m2(19)
!
p_m2(indx(icres_z))= .12*r_m2(18)+.05*r_m2(19)
d_m2(indx(icres_z))= r_m2(21)+r_m2(22)
!
p_m2(indx(ito2_z))= .8*r_m2(18)+.45*r_m2(19)
d_m2(indx(ito2_z))= r_m2(20)
!
p_m2(indx(icro_z))= .4*r_m2(21)+r_m2(22)
d_m2(indx(icro_z))= r_m2(23)
!
p_m2(indx(iopen_z))= .95*r_m2(20)+.3*r_m2(21)
d_m2(indx(iopen_z))= r_m2(24)+r_m2(25)+r_m2(26)
!
p_m2(indx(ionit_z))= .05*r_m2(20)+r_m2(23)+.16*r_m2(33) &
+.5*r_m2(36)+.5*r_m2(41)+r_m2(46)+.5*r_m2(51)
d_m2(indx(ionit_z))= r_m2(29)+r_m2(30)
!
p_m2(indx(ipan_z))= 0.0
d_m2(indx(ipan_z))= 0.0
!
p_m2(indx(ircooh_z))= .09*r_m2(12)+.16*r_m2(13)
d_m2(indx(ircooh_z))= 0.0
!
p_m2(indx(irooh_z))= r_m2(43)+r_m2(45)
d_m2(indx(irooh_z))= r_m2(27)+r_m2(28)
!
p_m2(indx(ich3o2_z))= +r_m2(5)+.07*r_m2(12)+.10*r_m2(13)
d_m2(indx(ich3o2_z))= 0.0
!
p_m2(indx(iethp_z))= .06*r_m2(12)+.05*r_m2(13)+.1*r_m2(27) &
+.1*r_m2(30)+.08*r_m2(33)+.1*r_m2(38)+.06*r_m2(48)
d_m2(indx(iethp_z))= 0.0
!
p_m2(indx(ic2o3_z))= +r_m2(5)+r_m2(7)+r_m2(8) &
+r_m2(9)+.13*r_m2(12)+.19*r_m2(13)+r_m2(24) &
+r_m2(25)+.62*r_m2(26) +r_m2(35) &
+r_m2(40)+.7*r_m2(50)
d_m2(indx(ic2o3_z))= 0.0
!
p_m2(indx(iro2_z))= r_m2(1)+.03*r_m2(12)+.09*r_m2(13)+.77*r_m2(28)
d_m2(indx(iro2_z))= r_m2(33)+r_m2(38)+r_m2(43)+r_m2(48)
!
p_m2(indx(iano2_z))= r_m2(6)+.11*r_m2(13)
d_m2(indx(iano2_z))= r_m2(35)+r_m2(40)+r_m2(45)+r_m2(50)
!
p_m2(indx(inap_z))= r_m2(16)+r_m2(17)+r_m2(29)
d_m2(indx(inap_z))= r_m2(36)+r_m2(41)+r_m2(46)+r_m2(51)
!
p_m2(indx(ixo2_z))= r_m2(8)+r_m2(11)+r_m2(14)+r_m2(15) &
+.08*r_m2(18)+.5*r_m2(19)+.6*r_m2(21) &
+r_m2(24)+.03*r_m2(26)+.4*r_m2(27)+.4*r_m2(30) &
+.34*r_m2(33)+.4*r_m2(38)+.24*r_m2(48)
d_m2(indx(ixo2_z))= r_m2(37)+r_m2(42)+r_m2(47)+r_m2(52)
p_m2(indx(ixpar_z))= 1.06*r_m2(12)+2.26*r_m2(13)+r_m2(14) &
+2.23*r_m2(15)+1.98*r_m2(27)+.42*r_m2(28) &
+1.98*r_m2(30)+1.68*r_m2(33)+r_m2(36) &
+1.98*r_m2(38)+r_m2(41)+1.25*r_m2(48)+r_m2(51)
d_m2(indx(ixpar_z))= r_m2(53)
!
return
end subroutine gasode_m2
!***********************************************************************
! <18.> subr gasode_m3
!
! purpose: updates production and destruction rates for mechanism 3
! isoprene
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine gasode_m3( indx, r_m3, p_m3, d_m3 )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real r_m3(nrxn_m3), p_m3(ngas_tot), d_m3(ngas_tot)
p_m3(indx(ino_z))= 0.0
d_m3(indx(ino_z))= r_m3(8)+r_m3(9)+r_m3(10)
!
p_m3(indx(ino2_z))= .91*r_m3(8)+1.2*r_m3(9)+r_m3(10)
d_m3(indx(ino2_z))= 0.0
!
p_m3(indx(ino3_z))= 0.0
d_m3(indx(ino3_z))= r_m3(3)+r_m3(7)
!
p_m3(indx(ihno3_z))= .07*r_m3(7)
d_m3(indx(ihno3_z))= 0.0
!
p_m3(indx(io3_z))= 0.0
d_m3(indx(io3_z))= r_m3(2)+r_m3(6)
!
p_m3(indx(ioh_z))= .27*r_m3(2)+.27*r_m3(6)
d_m3(indx(ioh_z))= r_m3(1)+r_m3(5)
!
p_m3(indx(iho2_z))= .07*r_m3(2)+.33*r_m3(4)+.1*r_m3(6)+.93*r_m3(7) &
+.91*r_m3(8)+.8*r_m3(9)+r_m3(10)
d_m3(indx(iho2_z))= r_m3(11)+r_m3(12)+r_m3(13)
!
p_m3(indx(ico_z))= .07*r_m3(2)+.33*r_m3(4)+.16*r_m3(6)+.64*r_m3(7) &
+.59*r_m3(10)
d_m3(indx(ico_z))= 0.0
!
p_m3(indx(ipar_z))= 1.86*r_m3(7)+0.18*r_m3(8)+1.6*r_m3(9)+2*r_m3(12) &
+2*r_m3(15)
d_m3(indx(ipar_z))= 0.0
!
p_m3(indx(ihcho_z))= .6*r_m3(2)+.2*r_m3(4)+.15*r_m3(6)+.28*r_m3(7) &
+.63*r_m3(8)+.25*r_m3(10)
d_m3(indx(ihcho_z))= 0.0
!
p_m3(indx(iald2_z))= .15*r_m3(2)+.07*r_m3(4)+.02*r_m3(6)+.28*r_m3(7) &
+.8*r_m3(9)+.55*r_m3(10)+r_m3(15)+.5*r_m3(16)
d_m3(indx(iald2_z))= 0.0
!
p_m3(indx(iaone_z))= .03*r_m3(4)+.09*r_m3(6)+.63*r_m3(10)+.5*r_m3(16)
d_m3(indx(iaone_z))= 0.0
!
p_m3(indx(imgly_z))= .85*r_m3(6)+.34*r_m3(10)
d_m3(indx(imgly_z))= 0.0
!
p_m3(indx(ionit_z))= .93*r_m3(7)+.09*r_m3(8)+.8*r_m3(9)+r_m3(12) &
+r_m3(15)
d_m3(indx(ionit_z))= 0.0
!
p_m3(indx(ihcooh_z))= .39*r_m3(2)+.46*r_m3(6)
d_m3(indx(ihcooh_z))= 0.0
!
p_m3(indx(irooh_z))= r_m3(11)+r_m3(13)
d_m3(indx(irooh_z))= 0.0
!
p_m3(indx(ich3o2_z))= .7*r_m3(4)+.05*r_m3(6)
d_m3(indx(ich3o2_z))= 0.0
!
p_m3(indx(ic2o3_z))= .2*r_m3(2)+.97*r_m3(4)+.5*r_m3(5)+.11*r_m3(6) &
+.07*r_m3(7)
d_m3(indx(ic2o3_z))= 0.0
!
p_m3(indx(ixo2_z))= .08*r_m3(1)+.2*r_m3(2)+.2*r_m3(5)+.07*r_m3(6) &
+.93*r_m3(7)
d_m3(indx(ixo2_z))= 0.0
!
p_m3(indx(iisop_z))= 0.0
d_m3(indx(iisop_z))= r_m3(1)+r_m3(2)+r_m3(3)
!
p_m3(indx(iisoprd_z))= .65*r_m3(2)+.91*r_m3(8)+.2*r_m3(9)+r_m3(14)
d_m3(indx(iisoprd_z))= r_m3(4)+r_m3(5)+r_m3(6)+r_m3(7)
!
p_m3(indx(iisopp_z))= r_m3(1)
d_m3(indx(iisopp_z))= r_m3(8)+r_m3(11)+r_m3(14)
!
p_m3(indx(iisopn_z))= r_m3(3)
d_m3(indx(iisopn_z))= r_m3(9)+r_m3(12)+r_m3(15)
!
p_m3(indx(iisopo2_z))= .5*r_m3(5)
d_m3(indx(iisopo2_z))= r_m3(10)+r_m3(13)+r_m3(16)
!
return
end subroutine gasode_m3
!***********************************************************************
! <19.> subr gasode_m4
!
! purpose: updates production and destruction rates for mechanism 4
! dimethylsulfide
!
! author : Rahul A. Zaveri
! date : December, 1998
!
! ----------------------------------------------------------------------
subroutine gasode_m4( indx, r_m4, p_m4, d_m4 )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real r_m4(nrxn_m4), p_m4(ngas_tot), d_m4(ngas_tot)
p_m4(indx(ino_z))= r_m4(19)
d_m4(indx(ino_z))= r_m4(5)+r_m4(11)+r_m4(26)+r_m4(30)
!
p_m4(indx(ino2_z))= r_m4(5)+r_m4(11)+r_m4(26)
d_m4(indx(ino2_z))= r_m4(19)+r_m4(29)
!
p_m4(indx(ino3_z))= 0.0
d_m4(indx(ino3_z))= r_m4(2)+r_m4(14)
!
p_m4(indx(ihono_z))= r_m4(30)
d_m4(indx(ihono_z))= 0.0
!
p_m4(indx(ihno3_z))= r_m4(2)+r_m4(14)+r_m4(29)
d_m4(indx(ihno3_z))= 0.0
!
p_m4(indx(io3_z))= 0.0
d_m4(indx(io3_z))= r_m4(20)
!
p_m4(indx(io3p_z))= 0.0
d_m4(indx(io3p_z))= r_m4(3)
!
p_m4(indx(ioh_z))= r_m4(21)
d_m4(indx(ioh_z))= r_m4(1)+r_m4(4)+r_m4(9)+r_m4(10)+r_m4(16)+r_m4(23)
!
p_m4(indx(iho2_z))= .965*r_m4(4)+r_m4(6)+.27*r_m4(9)+r_m4(12)+r_m4(22) &
+r_m4(27)+r_m4(32)
d_m4(indx(iho2_z))= r_m4(13)+r_m4(21)+r_m4(31)
!
p_m4(indx(ih2o2_z))= r_m4(13)
d_m4(indx(ih2o2_z))= 0.0
!
p_m4(indx(ico_z))= r_m4(32)
d_m4(indx(ico_z))= 0.0
!
p_m4(indx(iso2_z))= r_m4(18)
d_m4(indx(iso2_z))= 0.0
!
p_m4(indx(ih2so4_z))= r_m4(28)
d_m4(indx(ih2so4_z))= 0.0
!
p_m4(indx(ihcho_z))= r_m4(5)+2*r_m4(6)+r_m4(7)+r_m4(11)+2*r_m4(12) &
+r_m4(22)+r_m4(27)
d_m4(indx(ihcho_z))= r_m4(32)
!
p_m4(indx(ich3o2_z))= r_m4(3)+.035*r_m4(4)+.73*r_m4(9)+r_m4(18)+r_m4(28)
d_m4(indx(ich3o2_z))= r_m4(6)+r_m4(12)+r_m4(15)+r_m4(22)+r_m4(27)
!
p_m4(indx(ich3ooh_z))= r_m4(15)
d_m4(indx(ich3ooh_z))= 0.0
!
p_m4(indx(idms_z))= 0.0
d_m4(indx(idms_z))= r_m4(1)+r_m4(2)+r_m4(3)+r_m4(4)
!
p_m4(indx(imsa_z))= r_m4(17)+r_m4(23)+r_m4(29)+r_m4(30)+r_m4(31)+r_m4(32)
d_m4(indx(imsa_z))= 0.0
!
p_m4(indx(idmso_z))= .965*r_m4(4)
d_m4(indx(idmso_z))= r_m4(9)
!
p_m4(indx(idmso2_z))= .27*r_m4(9)
d_m4(indx(idmso2_z))= r_m4(10)
!
p_m4(indx(ich3so2h_z))= .73*r_m4(9)
d_m4(indx(ich3so2h_z))= r_m4(13)+r_m4(14)+r_m4(15)+r_m4(16)+r_m4(17)
!
p_m4(indx(ich3sch2oo_z))= r_m4(1)+r_m4(2)
d_m4(indx(ich3sch2oo_z))= r_m4(5)+r_m4(6)+r_m4(7)+r_m4(8)+r_m4(8)
!
p_m4(indx(ich3so2_z))= r_m4(3)+.035*r_m4(4)+r_m4(5)+r_m4(6)+r_m4(7) &
+1.85*r_m4(8) &
+r_m4(11)+r_m4(12)+r_m4(13)+r_m4(14)+r_m4(15) &
+r_m4(16)+r_m4(17)+r_m4(25)
d_m4(indx(ich3so2_z))= r_m4(7)+r_m4(18)+r_m4(19)+r_m4(20)+r_m4(21) &
+r_m4(22)+r_m4(23)+r_m4(24)
!
p_m4(indx(ich3so3_z))= r_m4(7)+r_m4(19)+r_m4(20)+r_m4(21)+r_m4(22) &
+r_m4(26)+r_m4(27)
d_m4(indx(ich3so3_z))= r_m4(17)+r_m4(28)+r_m4(29)+r_m4(30)+r_m4(31) &
+r_m4(32)
!
p_m4(indx(ich3so2oo_z))= r_m4(24)
d_m4(indx(ich3so2oo_z))= r_m4(25)+r_m4(26)+r_m4(27)
!
p_m4(indx(ich3so2ch2oo_z))= r_m4(10)
d_m4(indx(ich3so2ch2oo_z))= r_m4(11)+r_m4(12)
!
p_m4(indx(imtf_z))= .15*r_m4(8)
d_m4(indx(imtf_z))= 0.0
!
return
end subroutine gasode_m4
!***********************************************************************
! <20.> subr gasrate_m1
!
! purpose: computes reaction rates for mechanism 1
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
subroutine gasrate_m1( indx, s, r_m1, r_m2, rk_m1, rk_m2, &
h2o, ch4, oxygen, nitrogen, hydrogen )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real s(ngas_tot), r_m1(nrxn_m1), r_m2(nrxn_m2)
real rk_m1(nrxn_m1), rk_m2(nrxn_m2)
real h2o, ch4, oxygen, nitrogen, hydrogen
r_m1(1) = rk_m1(1)*s(indx(ino2_z))
r_m1(2) = rk_m1(2)*s(indx(ino3_z))
r_m1(3) = rk_m1(3)*s(indx(ihono_z))
r_m1(4) = rk_m1(4)*s(indx(ihno3_z))
r_m1(5) = rk_m1(5)*s(indx(ihno4_z))
r_m1(6) = rk_m1(6)*s(indx(in2o5_z))
r_m1(7) = rk_m1(7)*s(indx(io3_z))
r_m1(8) = rk_m1(8)*s(indx(io3_z))
r_m1(9) = rk_m1(9)*s(indx(ih2o2_z))
r_m1(10) = rk_m1(10)*s(indx(io1d_z))*oxygen
r_m1(11) = rk_m1(11)*s(indx(io1d_z))*nitrogen
r_m1(12) = rk_m1(12)*s(indx(io1d_z))*h2o
r_m1(13) = rk_m1(13)*s(indx(io3p_z))*oxygen
r_m1(14) = rk_m1(14)*s(indx(io3p_z))*s(indx(io3_z))
r_m1(15) = rk_m1(15)*s(indx(io3p_z))*s(indx(ino2_z))
r_m1(16) = rk_m1(16)*s(indx(io3p_z))*s(indx(ino2_z))
r_m1(17) = rk_m1(17)*s(indx(io3p_z))*s(indx(ino_z))
r_m1(18) = rk_m1(18)*s(indx(io3_z))*s(indx(ino_z))
r_m1(19) = rk_m1(19)*s(indx(io3_z))*s(indx(ino2_z))
r_m1(20) = rk_m1(20)*s(indx(io3_z))*s(indx(ioh_z))
r_m1(21) = rk_m1(21)*s(indx(io3_z))*s(indx(iho2_z))
r_m1(22) = rk_m1(22)*s(indx(ioh_z))*hydrogen
r_m1(23) = rk_m1(23)*s(indx(ioh_z))*s(indx(ino_z))
r_m1(24) = rk_m1(24)*s(indx(ioh_z))*s(indx(ino2_z))
r_m1(25) = rk_m1(25)*s(indx(ioh_z))*s(indx(ino3_z))
r_m1(26) = rk_m1(26)*s(indx(ioh_z))*s(indx(ihono_z))
r_m1(27) = rk_m1(27)*s(indx(ioh_z))*s(indx(ihno3_z))
r_m1(28) = rk_m1(28)*s(indx(ioh_z))*s(indx(ihno4_z))
r_m1(29) = rk_m1(29)*s(indx(ioh_z))*s(indx(iho2_z))
r_m1(30) = rk_m1(30)*s(indx(ioh_z))*s(indx(ih2o2_z))
r_m1(31) = rk_m1(31)*s(indx(iho2_z))*s(indx(iho2_z))
r_m1(32) = rk_m1(32)*s(indx(iho2_z))*s(indx(iho2_z))*h2o
r_m1(33) = rk_m1(33)*s(indx(iho2_z))*s(indx(ino_z))
r_m1(34) = rk_m1(34)*s(indx(iho2_z))*s(indx(ino2_z))
r_m1(35) = rk_m1(35)*s(indx(iho2_z))*s(indx(ino2_z))
r_m1(36) = rk_m1(36)*s(indx(ihno4_z))
r_m1(37) = rk_m1(37)*s(indx(ino3_z))*s(indx(ino_z))
r_m1(38) = rk_m1(38)*s(indx(ino3_z))*s(indx(ino2_z))
r_m1(39) = rk_m1(39)*s(indx(ino3_z))*s(indx(ino2_z))
r_m1(40) = rk_m1(40)*s(indx(ino3_z))*s(indx(ino3_z))
r_m1(41) = rk_m1(41)*s(indx(ino3_z))*s(indx(iho2_z))
r_m1(42) = rk_m1(42)*s(indx(in2o5_z))*h2o
r_m1(43) = rk_m1(43)*s(indx(in2o5_z))
r_m1(44) = rk_m1(44)*s(indx(ico_z))*s(indx(ioh_z))
r_m1(45) = rk_m1(45)*s(indx(iso2_z))*s(indx(ioh_z))
r_m1(46) = rk_m1(46)*s(indx(ioh_z))*ch4
r_m1(47) = rk_m1(47)*s(indx(ic2h6_z))*s(indx(ioh_z))
r_m1(48) = rk_m1(48)*s(indx(ich3oh_z))*s(indx(ioh_z))
r_m1(49) = rk_m1(49)*s(indx(ihcho_z))
r_m1(50) = rk_m1(50)*s(indx(ihcho_z))
r_m1(51) = rk_m1(51)*s(indx(ihcho_z))*s(indx(ioh_z))
r_m1(52) = rk_m1(52)*s(indx(ihcho_z))*s(indx(ino3_z))
r_m1(53) = rk_m1(53)*s(indx(ich3ooh_z))
r_m1(54) = rk_m1(54)*s(indx(iethooh_z))
r_m1(55) = rk_m1(55)*s(indx(ich3ooh_z))*s(indx(ioh_z))
r_m1(56) = rk_m1(56)*s(indx(iethooh_z))*s(indx(ioh_z))
r_m1(57) = rk_m1(57)*s(indx(ich3o2_z))*s(indx(ino_z))
r_m1(58) = rk_m1(58)*s(indx(iethp_z))*s(indx(ino_z))
r_m1(59) = rk_m1(59)*s(indx(ich3o2_z))*s(indx(ino3_z))
r_m1(60) = rk_m1(60)*s(indx(iethp_z))*s(indx(ino3_z))
r_m1(61) = rk_m1(61)*s(indx(ich3o2_z))*s(indx(iho2_z))
r_m1(62) = rk_m1(62)*s(indx(iethp_z))*s(indx(iho2_z))
r_m1(63) = rk_m1(63)*s(indx(ich3o2_z))
r_m1(64) = rk_m1(64)*s(indx(iethp_z))
r_m1(65) = rk_m1(65)*s(indx(ic2h5oh_z))*s(indx(ioh_z))
r_m2(2) = rk_m2(2)*s(indx(iald2_z))
r_m2(3) = rk_m2(3)*s(indx(iald2_z))*s(indx(ioh_z))
r_m2(4) = rk_m2(4)*s(indx(iald2_z))*s(indx(ino3_z))
r_m2(31) = rk_m2(31)*s(indx(ic2o3_z))*s(indx(ino2_z))
r_m2(32) = rk_m2(32)*s(indx(ipan_z))
r_m2(34) = rk_m2(34)*s(indx(ic2o3_z))*s(indx(ino_z))
r_m2(39) = rk_m2(39)*s(indx(ic2o3_z))*s(indx(ino3_z))
r_m2(44) = rk_m2(44)*s(indx(ic2o3_z))*s(indx(iho2_z))
r_m2(49) = rk_m2(49)*s(indx(ic2o3_z))
return
end subroutine gasrate_m1
!***********************************************************************
! <21.> subr gasrate_m2
!
! purpose: computes reaction rates for mechanism 2
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
!
subroutine gasrate_m2( indx, s, r_m2, rk_m2 )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real s(ngas_tot), r_m2(nrxn_m2), rk_m2(nrxn_m2)
r_m2(1) = rk_m2(1)*s(indx(ipar_z))*s(indx(ioh_z))
r_m2(5) = rk_m2(5)*s(indx(iaone_z))
r_m2(6) = rk_m2(6)*s(indx(iaone_z))*s(indx(ioh_z))
r_m2(7) = rk_m2(7)*s(indx(imgly_z))
r_m2(8) = rk_m2(8)*s(indx(imgly_z))*s(indx(ioh_z))
r_m2(9) = rk_m2(9)*s(indx(imgly_z))*s(indx(ino3_z))
r_m2(10) = rk_m2(10)*s(indx(ieth_z))*s(indx(io3_z))
r_m2(11) = rk_m2(11)*s(indx(ieth_z))*s(indx(ioh_z))
r_m2(12) = rk_m2(12)*s(indx(iolet_z))*s(indx(io3_z))
r_m2(13) = rk_m2(13)*s(indx(iolei_z))*s(indx(io3_z))
r_m2(14) = rk_m2(14)*s(indx(iolet_z))*s(indx(ioh_z))
r_m2(15) = rk_m2(15)*s(indx(iolei_z))*s(indx(ioh_z))
r_m2(16) = rk_m2(16)*s(indx(iolet_z))*s(indx(ino3_z))
r_m2(17) = rk_m2(17)*s(indx(iolei_z))*s(indx(ino3_z))
r_m2(18) = rk_m2(18)*s(indx(itol_z))*s(indx(ioh_z))
r_m2(19) = rk_m2(19)*s(indx(ixyl_z))*s(indx(ioh_z))
r_m2(20) = rk_m2(20)*s(indx(ito2_z))*s(indx(ino_z))
r_m2(21) = rk_m2(21)*s(indx(icres_z))*s(indx(ioh_z))
r_m2(22) = rk_m2(22)*s(indx(icres_z))*s(indx(ino3_z))
r_m2(23) = rk_m2(23)*s(indx(icro_z))*s(indx(ino2_z))
r_m2(24) = rk_m2(24)*s(indx(iopen_z))*s(indx(ioh_z))
r_m2(25) = rk_m2(25)*s(indx(iopen_z))
r_m2(26) = rk_m2(26)*s(indx(iopen_z))*s(indx(io3_z))
r_m2(27) = rk_m2(27)*s(indx(irooh_z))
r_m2(28) = rk_m2(28)*s(indx(irooh_z))*s(indx(ioh_z))
r_m2(29) = rk_m2(29)*s(indx(ionit_z))*s(indx(ioh_z))
r_m2(30) = rk_m2(30)*s(indx(ionit_z))
r_m2(33) = rk_m2(33)*s(indx(iro2_z))*s(indx(ino_z))
r_m2(35) = rk_m2(35)*s(indx(iano2_z))*s(indx(ino_z))
r_m2(36) = rk_m2(36)*s(indx(inap_z))*s(indx(ino_z))
r_m2(37) = rk_m2(37)*s(indx(ixo2_z))*s(indx(ino_z))
r_m2(38) = rk_m2(38)*s(indx(iro2_z))*s(indx(ino3_z))
r_m2(40) = rk_m2(40)*s(indx(iano2_z))*s(indx(ino3_z))
r_m2(41) = rk_m2(41)*s(indx(inap_z))*s(indx(ino3_z))
r_m2(42) = rk_m2(42)*s(indx(ixo2_z))*s(indx(ino3_z))
r_m2(43) = rk_m2(43)*s(indx(iro2_z))*s(indx(iho2_z))
r_m2(45) = rk_m2(45)*s(indx(iano2_z))*s(indx(iho2_z))
r_m2(46) = rk_m2(46)*s(indx(inap_z))*s(indx(iho2_z))
r_m2(47) = rk_m2(47)*s(indx(ixo2_z))*s(indx(iho2_z))
r_m2(48) = rk_m2(48)*s(indx(iro2_z))
r_m2(50) = rk_m2(50)*s(indx(iano2_z))
r_m2(51) = rk_m2(51)*s(indx(inap_z))
r_m2(52) = rk_m2(52)*s(indx(ixo2_z))
r_m2(53) = rk_m2(53)*s(indx(ipar_z))*s(indx(ixpar_z))
!
return
end subroutine gasrate_m2
!***********************************************************************
! <22.> subr gasrate_m3
!
! purpose: computes reaction rates for mechanism 3
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
!
subroutine gasrate_m3( indx, s, r_m3, rk_m3 )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real s(ngas_tot), r_m3(nrxn_m3), rk_m3(nrxn_m3)
r_m3(1) = rk_m3(1)*s(indx(iisop_z))*s(indx(ioh_z))
r_m3(2) = rk_m3(2)*s(indx(iisop_z))*s(indx(io3_z))
r_m3(3) = rk_m3(3)*s(indx(iisop_z))*s(indx(ino3_z))
r_m3(4) = rk_m3(4)*s(indx(iisoprd_z))
r_m3(5) = rk_m3(5)*s(indx(iisoprd_z))*s(indx(ioh_z))
r_m3(6) = rk_m3(6)*s(indx(iisoprd_z))*s(indx(io3_z))
r_m3(7) = rk_m3(7)*s(indx(iisoprd_z))*s(indx(ino3_z))
r_m3(8) = rk_m3(8)*s(indx(iisopp_z))*s(indx(ino_z))
r_m3(9) = rk_m3(9)*s(indx(iisopn_z))*s(indx(ino_z))
r_m3(10) = rk_m3(10)*s(indx(iisopo2_z))*s(indx(ino_z))
r_m3(11) = rk_m3(11)*s(indx(iisopp_z))*s(indx(iho2_z))
r_m3(12) = rk_m3(12)*s(indx(iisopn_z))*s(indx(iho2_z))
r_m3(13) = rk_m3(13)*s(indx(iisopo2_z))*s(indx(iho2_z))
r_m3(14) = rk_m3(14)*s(indx(iisopp_z))
r_m3(15) = rk_m3(15)*s(indx(iisopn_z))
r_m3(16) = rk_m3(16)*s(indx(iisopo2_z))
return
end subroutine gasrate_m3
!***********************************************************************
! <23.> subr gasrate_m4
!
! purpose: computes reaction rates for mechanism 4
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
!
subroutine gasrate_m4( indx, s, r_m4, rk_m4, oxygen )
use module_data_cbmz
implicit none
! subr arguments
integer indx(ngas_z)
real s(ngas_tot), r_m4(nrxn_m4), rk_m4(nrxn_m4)
real oxygen
r_m4(1) = rk_m4(1)*s(indx(idms_z))*s(indx(ioh_z))
r_m4(2) = rk_m4(2)*s(indx(idms_z))*s(indx(ino3_z))
r_m4(3) = rk_m4(3)*s(indx(idms_z))*s(indx(io3p_z))
r_m4(4) = rk_m4(4)*s(indx(idms_z))*s(indx(ioh_z))
r_m4(5) = rk_m4(5)*s(indx(ich3sch2oo_z))*s(indx(ino_z))
r_m4(6) = rk_m4(6)*s(indx(ich3sch2oo_z))*s(indx(ich3o2_z))
r_m4(7) = rk_m4(7)*s(indx(ich3sch2oo_z))*s(indx(ich3so2_z))
r_m4(8) = rk_m4(8)*s(indx(ich3sch2oo_z))*s(indx(ich3sch2oo_z))
r_m4(9) = rk_m4(9)*s(indx(idmso_z))*s(indx(ioh_z))
r_m4(10) = rk_m4(10)*s(indx(idmso2_z))*s(indx(ioh_z))
r_m4(11) = rk_m4(11)*s(indx(ich3so2ch2oo_z))*s(indx(ino_z))
r_m4(12) = rk_m4(12)*s(indx(ich3so2ch2oo_z))*s(indx(ich3o2_z))
r_m4(13) = rk_m4(13)*s(indx(ich3so2h_z))*s(indx(iho2_z))
r_m4(14) = rk_m4(14)*s(indx(ich3so2h_z))*s(indx(ino3_z))
r_m4(15) = rk_m4(15)*s(indx(ich3so2h_z))*s(indx(ich3o2_z))
r_m4(16) = rk_m4(16)*s(indx(ich3so2h_z))*s(indx(ioh_z))
r_m4(17) = rk_m4(17)*s(indx(ich3so2h_z))*s(indx(ich3so3_z))
r_m4(18) = rk_m4(18)*s(indx(ich3so2_z))
r_m4(19) = rk_m4(19)*s(indx(ich3so2_z))*s(indx(ino2_z))
r_m4(20) = rk_m4(20)*s(indx(ich3so2_z))*s(indx(io3_z))
r_m4(21) = rk_m4(21)*s(indx(ich3so2_z))*s(indx(iho2_z))
r_m4(22) = rk_m4(22)*s(indx(ich3so2_z))*s(indx(ich3o2_z))
r_m4(23) = rk_m4(23)*s(indx(ich3so2_z))*s(indx(ioh_z))
r_m4(24) = rk_m4(24)*s(indx(ich3so2_z))*oxygen
r_m4(25) = rk_m4(25)*s(indx(ich3so2oo_z))
r_m4(26) = rk_m4(26)*s(indx(ich3so2oo_z))*s(indx(ino_z))
r_m4(27) = rk_m4(27)*s(indx(ich3so2oo_z))*s(indx(ich3o2_z))
r_m4(28) = rk_m4(28)*s(indx(ich3so3_z))
r_m4(29) = rk_m4(29)*s(indx(ich3so3_z))*s(indx(ino2_z))
r_m4(30) = rk_m4(30)*s(indx(ich3so3_z))*s(indx(ino_z))
r_m4(31) = rk_m4(31)*s(indx(ich3so3_z))*s(indx(iho2_z))
r_m4(32) = rk_m4(32)*s(indx(ich3so3_z))*s(indx(ihcho_z))
return
end subroutine gasrate_m4
!**************************************************************************
! <24.> subr loadperoxyparameters
!
! purpose: loads thermal rate coefficients for peroxy-peroxy
! permutation reactions
!
! author : Rahul A. Zaveri
! date : June 1998
!
! nomenclature:
! Aperox = Pre-exponential factor (molec-cc-s)
! Bperox = activation energy (-E/R) (K)
!
!-------------------------------------------------------------------------
subroutine loadperoxyparameters( Aperox, Bperox )
use module_data_cbmz
implicit none
! subr arguments
real Aperox(nperox,nperox), Bperox(nperox,nperox)
! local variables
integer i, j
Aperox(jch3o2,jch3o2) = 2.5e-13
Aperox(jethp,jethp) = 6.8e-14
Aperox(jc2o3,jc2o3) = 2.9e-12
Aperox(jano2,jano2) = 8.0e-12
Aperox(jnap,jnap) = 1.0e-12
Aperox(jro2,jro2) = 5.3e-16
Aperox(jisopp,jisopp) = 3.1e-14
Aperox(jisopn,jisopn) = 3.1e-14
Aperox(jisopo2,jisopo2) = 3.1e-14
Aperox(jxo2,jxo2) = 3.1e-14
Bperox(jch3o2,jch3o2) = 190.
Bperox(jethp,jethp) = 0.0
Bperox(jc2o3,jc2o3) = 500.
Bperox(jano2,jano2) = 0.0
Bperox(jnap,jnap) = 0.0
Bperox(jro2,jro2) = 1980.
Bperox(jisopp,jisopp) = 1000.
Bperox(jisopn,jisopn) = 1000.
Bperox(jisopo2,jisopo2) = 1000.
Bperox(jxo2,jxo2) = 1000.
do i = 1, nperox
do j = 1, nperox
if(i.ne.j)then
Aperox(i,j) = 2.0*sqrt(Aperox(i,i)*Aperox(j,j))
Bperox(i,j) = 0.5*(Bperox(i,i) + Bperox(j,j))
endif
enddo
enddo
! except for
Aperox(jc2o3,jch3o2) = 1.3e-12
Aperox(jch3o2,jc2o3) = 1.3e-12
Bperox(jc2o3,jch3o2) = 640.
Bperox(jch3o2,jc2o3) = 640.
return
end subroutine loadperoxyparameters
!**************************************************************************
! <25.> subr peroxyrateconstants
!
! purpose: computes parameterized thermal rate coefficients
! for the alkylperoxy radical permutation reactions
! for the entire mechanism.
!
! author : Rahul A. Zaveri
! date : June 1998
!
! nomenclature:
! rk_param = parameterized reaction rate constants (1/s)
! rk_perox = individual permutation reaction rate constants (molec-cc-s)
! te = ambient atmospheric temperature (K)
!
!-------------------------------------------------------------------------
subroutine peroxyrateconstants( tempbox, cbox, &
Aperox, Bperox, rk_param )
use module_data_cbmz
implicit none
! subr arguments
real tempbox, cbox(ngas_z)
real Aperox(nperox,nperox), Bperox(nperox,nperox), rk_param(nperox)
! local variables
integer i, j
real te
real sperox(nperox), rk_perox(nperox,nperox)
te = tempbox
sperox(jch3o2) = cbox(ich3o2_z)
sperox(jethp) = cbox(iethp_z)
sperox(jro2) = cbox(iro2_z)
sperox(jc2o3) = cbox(ic2o3_z)
sperox(jano2) = cbox(iano2_z)
sperox(jnap) = cbox(inap_z)
sperox(jisopp) = cbox(iisopp_z)
sperox(jisopn) = cbox(iisopn_z)
sperox(jisopo2) = cbox(iisopo2_z)
sperox(jxo2) = cbox(ixo2_z)
!
! initialize to zero
do i = 1, nperox
rk_param(i) = 0.0
enddo
do i = 1, nperox
do j = 1, nperox
rk_perox(i,j) = arr( Aperox(i,j), Bperox(i,j), te )
rk_param(i) = rk_param(i) + rk_perox(i,j)*sperox(j)
enddo
enddo
return
end subroutine peroxyrateconstants
!***********************************************************************
! <26.> subr gasthermrk_m1
!
! purpose: computes thermal reaction rate coefficients for
! mechanism 1
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
subroutine gasthermrk_m1( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m1, rk_m2 )
use module_data_cbmz
implicit none
! subr arguments
real tempbox, cair_mlc
real rk_photo(nphoto), rk_param(nperox)
real rk_m1(nrxn_m1), rk_m2(nrxn_m2)
! local variables
integer i
real rk0, rk2, rk3, rki, rko, rmm, rnn, te
! real arr, troe
te = tempbox
rk_m1(1) = rk_photo(jphoto_no2)
rk_m1(2) = rk_photo(jphoto_no3)
rk_m1(3) = rk_photo(jphoto_hono)
rk_m1(4) = rk_photo(jphoto_hno3)
rk_m1(5) = rk_photo(jphoto_hno4)
rk_m1(6) = rk_photo(jphoto_n2o5)
rk_m1(7) = rk_photo(jphoto_o3a)
rk_m1(8) = rk_photo(jphoto_o3b)
rk_m1(9) = rk_photo(jphoto_h2o2)
rk_m1(10) = arr(3.2e-11, 70., te)
rk_m1(11) = arr(1.8e-11, 110., te)
rk_m1(12) = 2.2e-10
rk_m1(13) = cair_mlc*6.e-34*(te/300.)**(-2.3)
rk_m1(14) = arr(8.0e-12, -2060., te)
rk_m1(15) = arr(6.5e-12, -120., te)
!
rk0 = 9.0e-32
rnn = 2.0
rki = 2.2e-11
rmm = 0.0
rk_m1(16) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk0 = 9.0e-32
rnn = 1.5
rki = 3.0e-11
rmm = 0.0
rk_m1(17) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk_m1(18) = arr(2.0e-12, -1400., te)
rk_m1(19) = arr(1.2e-13, -2450., te)
rk_m1(20) = arr(1.6e-12, -940., te)
rk_m1(21) = arr(1.1e-14, -500., te)
rk_m1(22) = arr(5.5e-12, -2000., te)
!
rk0 = 7.0e-31
rnn = 2.6
rki = 3.6e-11
rmm = 0.1
rk_m1(23) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk0 = 2.5e-30
rnn = 4.4
rki = 1.6e-11
rmm = 1.7
rk_m1(24) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk_m1(25) = 2.2e-11
rk_m1(26) = arr(1.8e-11, -390., te)
rko = 7.2e-15 * exp(785./te)
rk2 = 4.1e-16 * exp(1440./te)
rk3 = 1.9e-33 * exp(725./te)*cair_mlc
rk_m1(27) = rko + rk3/(1.+rk3/rk2)
rk_m1(28) = arr(1.3e-12, 380., te)
rk_m1(29) = arr(4.8e-11, 250., te)
rk_m1(30) = arr(2.9e-12, -160., te)
rk_m1(31) = 2.3e-13 * exp(600./te) + &
1.7e-33 * exp(1000./te)*cair_mlc ! ho2 + ho2 --> h2o2
rk_m1(32) = rk_m1(31)*1.4e-21*exp(2200./te) ! ho2 + ho2 + h2o --> h2o2
rk_m1(33) = arr(3.5e-12, 250., te)
!
rk0 = 1.8e-31
rnn = 3.2
rki = 4.7e-12
rmm = 1.4
rk_m1(34) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk_m1(35) = 5.0e-16
rk_m1(36) = rk_m1(34)*arr(4.8e26, -10900., te)
rk_m1(37) = arr(1.5e-11, 170., te)
rk_m1(38) = arr(4.5e-14, -1260., te)
!
rk0 = 2.2e-30
rnn = 3.9
rki = 1.5e-12
rmm = 0.7
rk_m1(39) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk_m1(40) = arr(8.5e-13, -2450., te)
rk_m1(41) = 3.5e-12
rk_m1(42) = 2.0e-21
rk_m1(43) = rk_m1(39)*arr(3.7e26, -11000., te)
rk_m1(44) = 1.5e-13 * (1.+8.18e-23*te*cair_mlc) ! co + oh --> ho2
rk0 = 3.0e-31
rnn = 3.3
rki = 1.5e-12
rmm = 0.0
rk_m1(45) = Troe(cair_mlc,te,rk0,rnn,rki,rmm)
rk_m1(46) = te**.667*arr(2.8e-14, -1575., te)
rk_m1(47) = te**2*arr(1.5e-17, -492., te)
rk_m1(48) = arr(6.7e-12, -600., te)
rk_m1(49) = rk_photo(jphoto_hchoa) ! hcho + hv --> 2ho2 + co
rk_m1(50) = rk_photo(jphoto_hchob) ! hcho + hv --> co
rk_m1(51) = 1.0e-11
rk_m1(52) = arr(3.4e-13, -1900., te)
rk_m1(53) = rk_photo(jphoto_ch3ooh)
rk_m1(54) = rk_photo(jphoto_ethooh)
rk_m1(55) = arr(3.8e-12, 200., te)
rk_m1(56) = arr(3.8e-12, 200., te)
rk_m1(57) = arr(3.0e-12, 280., te)
rk_m1(58) = arr(2.6e-12, 365., te)
rk_m1(59) = 1.1e-12
rk_m1(60) = 2.5e-12
rk_m1(61) = arr(3.8e-13, 800., te)
rk_m1(62) = arr(7.5e-13, 700., te)
rk_m1(63) = rk_param(jch3o2)
rk_m1(64) = rk_param(jethp)
rk_m1(65) = arr(7.0e-12, -235.,te)
rk_m2(2) = rk_photo(jphoto_ald2)
rk_m2(3) = arr(5.6e-12, 270., te)
rk_m2(4) = arr(1.4e-12, -1900., te)
!
rk0 = 9.7e-29
rnn = 5.6
rki = 9.3e-12
rmm = 1.5
rk_m2(31) = troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk_m2(32) = rk_m2(31)*arr(1.1e28, -14000., te)
rk_m2(34) = arr(5.3e-12, 360., te)
rk_m2(39) = 4.0e-12
rk_m2(44) = arr(4.5e-13, 1000., te)
rk_m2(49) = rk_param(jc2o3)
! Heterogeneous reactions
! rk_m1(65) = rk_het(1) ! O3 -->
! rk_m1(66) = rk_het(2) ! HO2 --> 0.5H2O2
! rk_m1(67) = rk_het(3) ! NO2 --> 0.5HONO + 0.5HNO3
! rk_m1(68) = rk_het(4) ! N2O5 --> 2HNO3
! rk_m1(69) = rk_het(5) ! HNO3 --> NO2
! rk_m1(70) = rk_het(6) ! HNO3 --> NO
! rk_m1(71) = rk_het(7) ! NO3 --> NO + O2
!!$Turn off this check since initializing to 0's; wig 16-Nov-2007
!!$! all rate constants but be >= 0
!!$ do i = 1, nrxn_m1
!!$ rk_m1(i) = max( rk_m1(i), 0.0 )
!!$ end do
!!$ do i = 1, nrxn_m2
!!$ rk_m2(i) = max( rk_m2(i), 0.0 )
!!$ end do
return
end subroutine gasthermrk_m1
!***********************************************************************
! <27.> subr gasthermrk_m2
!
! purpose: computes thermal reaction rate coefficients for
! mechanism 2
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
subroutine gasthermrk_m2( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m2 )
use module_data_cbmz
implicit none
! subr arguments
real tempbox, cair_mlc
real rk_photo(nphoto), rk_param(nperox), rk_m2(nrxn_m2)
! local variables
integer i
real rk0, rki, rmm, rnn, te
! real arr, troe
te = tempbox
rk_m2(1) = 8.1e-13
rk_m2(5) = rk_photo(jphoto_aone)
rk_m2(6) = te**2*arr(5.3e-18, -230., te)
rk_m2(7) = rk_photo(jphoto_mgly)
rk_m2(8) = 1.7e-11
rk_m2(9) = arr(1.4e-12, -1900., te)
rk_m2(10) = arr(1.2e-14, -2630., te)
!
rk0 = 1.0e-28
rnn = 0.8
rki = 8.8e-12
rmm = 0.0
rk_m2(11) = troe(cair_mlc,te,rk0,rnn,rki,rmm)
!
rk_m2(12) = arr(4.2e-15, -1800., te)
rk_m2(13) = arr(8.9e-16, -392., te)
rk_m2(14) = arr(5.8e-12, 478., te)
rk_m2(15) = arr(2.9e-11, 255., te)
rk_m2(16) = arr(3.1e-13, -1010., te)
rk_m2(17) = 2.5e-12
rk_m2(18) = arr(2.1e-12, 322., te)
rk_m2(19) = arr(1.7e-11, 116., te)
rk_m2(20) = 8.1e-12
rk_m2(21) = 4.1e-11
rk_m2(22) = 2.2e-11
rk_m2(23) = 1.4e-11
rk_m2(24) = 3.0e-11
rk_m2(25) = rk_photo(jphoto_open)
rk_m2(26) = arr(5.4e-17, -500., te)
rk_m2(27) = rk_photo(jphoto_rooh)
rk_m2(28) = arr(3.8e-12, 200., te)
rk_m2(29) = arr(1.6e-11, -540., te)
rk_m2(30) = rk_photo(jphoto_onit)
rk_m2(33) = 4.0e-12
rk_m2(35) = 4.0e-12
rk_m2(36) = 4.0e-12
rk_m2(37) = 4.0e-12
rk_m2(38) = 2.5e-12
rk_m2(40) = 1.2e-12
rk_m2(41) = 4.0e-12
rk_m2(42) = 2.5e-12
rk_m2(43) = arr(1.7e-13, 1300., te)
rk_m2(45) = arr(1.2e-13, 1300., te)
rk_m2(46) = arr(1.7e-13, 1300., te)
rk_m2(47) = arr(1.7e-13, 1300., te)
rk_m2(48) = rk_param(jro2)
rk_m2(50) = rk_param(jano2)
rk_m2(51) = rk_param(jnap)
rk_m2(52) = rk_param(jxo2)
rk_m2(53) = 1.0e-11 ! XPAR + PAR -->
!!$Turn off this check since initializing to 0's; wig 16-Nov-2007
!!$! all rate constants but be >= 0
!!$ do i = 1, nrxn_m2
!!$ rk_m2(i) = max( rk_m2(i), 0.0 )
!!$ end do
return
end subroutine gasthermrk_m2
!***********************************************************************
! <28.> subr gasthermrk_m3
!
! purpose: computes thermal reaction rate coefficients for
! mechanism 3
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
subroutine gasthermrk_m3( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m3 )
use module_data_cbmz
implicit none
! subr arguments
real tempbox, cair_mlc
real rk_photo(nphoto), rk_param(nperox), rk_m3(nrxn_m3)
! local variables
integer i
real te
! real arr
te = tempbox
!
rk_m3(1) = arr(2.6e-11, 409., te)
rk_m3(2) = arr(1.2e-14, -2013., te)
rk_m3(3) = arr(3.0e-12, -446., te)
rk_m3(4) = rk_photo(jphoto_isoprd)
rk_m3(5) = 3.3e-11
rk_m3(6) = 7.0e-18
rk_m3(7) = 1.0e-15
rk_m3(8) = 4.0e-12
rk_m3(9) = 4.0e-12
rk_m3(10) = 4.0e-12
rk_m3(11) = arr(1.7e-13, 1300., te)
rk_m3(12) = arr(1.7e-13, 1300., te)
rk_m3(13) = arr(1.7e-13, 1300., te)
rk_m3(14) = rk_param(jisopp)
rk_m3(15) = rk_param(jisopn)
rk_m3(16) = rk_param(jisopo2)
! all rate constants but be >= 0
do i = 1, nrxn_m3
rk_m3(i) = max( rk_m3(i), 0.0 )
end do
return
end subroutine gasthermrk_m3
!***********************************************************************
! <29.> subr gasthermrk_m4
!
! purpose: computes thermal reaction rate coefficients for
! mechanism 4
!
! author : Rahul A. Zaveri
! date : December 1998
!
!-------------------------------------------------------------------------
subroutine gasthermrk_m4( tempbox, cair_mlc, &
rk_photo, rk_param, rk_m4 )
use module_data_cbmz
implicit none
! subr arguments
real tempbox, cair_mlc
real rk_photo(nphoto), rk_param(nperox), rk_m4(nrxn_m4)
! local variables
integer i
real B_abs, B_add, rk_tot, rk_tot_den, rk_tot_num, te
! real arr
te = tempbox
!
rk_m4(1) = arr(9.6e-12, -234., te) ! ch3sch3 + oh --> ch3sch2
rk_m4(2) = arr(1.4e-13, 500., te)
rk_m4(3) = arr(1.3e-11, 409., te)
! Hynes et al. (1986)
rk_tot_num = te * exp(-234./te) + &
8.46e-10 * exp(7230./te) + &
2.68e-10 * exp(7810./te)
rk_tot_den = 1.04e+11 * te + 88.1 * exp(7460./te)
rk_tot = rk_tot_num/rk_tot_den
B_abs = rk_m4(1)/rk_tot
B_add = 1. - B_abs
rk_m4(4) = B_add*rk_tot ! ch3sch3 + oh --> ch3s(oh)ch3
rk_m4(5) = 8.0e-12
rk_m4(6) = 1.8e-13
rk_m4(7) = 2.5e-13
rk_m4(8) = 8.6e-14
rk_m4(9) = 5.8e-11
rk_m4(10) = 1.0e-14
rk_m4(11) = 5.0e-12
rk_m4(12) = 1.8e-13
rk_m4(13) = 1.0e-15
rk_m4(14) = 1.0e-13
rk_m4(15) = 1.0e-15
rk_m4(16) = 1.6e-11
rk_m4(17) = 1.0e-13
!Bug fixing, the coefficient changed from 2.5e-13 to 2.5e13 by Qing.Yang@pnl.gov
rk_m4(18) = arr(2.5e13, -8686., te)
rk_m4(19) = 1.0e-14
rk_m4(20) = 5.0e-15
rk_m4(21) = 2.5e-13
rk_m4(22) = 2.5e-13
rk_m4(23) = 5.0e-11
rk_m4(24) = 2.6e-18
rk_m4(25) = 3.3
rk_m4(26) = 1.0e-11
rk_m4(27) = 5.5e-12
rk_m4(28) = arr(2.0e17, -12626., te)
rk_m4(29) = 3.0e-15
rk_m4(30) = 3.0e-15
rk_m4(31) = 5.0e-11
rk_m4(32) = 1.6e-15
! all rate constants but be >= 0
do i = 1, nrxn_m4
rk_m4(i) = max( rk_m4(i), 0.0 )
end do
return
end subroutine gasthermrk_m4
!***********************************************************************
! <26.> subr hetrateconstants
!
! purpose: computes heterogeneous reaction rate coefficients
!
! author : Rahul A. Zaveri
! date : May 2000
!
!-------------------------------------------------------------------------
subroutine hetrateconstants
implicit none
return
end subroutine hetrateconstants
!***********************************************************************
! <31.> func troe
!
! purpose: calculates Troe reaction rate coefficient
!
! author : Rahul A. Zaveri
! date : December 1998
!-----------------------------------------------------------------------
real function troe( cairmlc, te, rk0, rnn, rki, rmm )
implicit none
! func parameters
real cairmlc, te, rk0, rnn, rki, rmm
! local variables
real expo
rk0 = rk0*cairmlc*(te/300.)**(-rnn)
rki = rki*(te/300.)**(-rmm)
expo= 1./(1. + (ALOG10(rk0/rki))**2)
troe = (rk0*rki/(rk0+rki))*.6**expo
return
end function troe
!***********************************************************************
! <32.> func arr
!
! purpose: calculates arrhenius rate coefficient
!
! author : Rahul A. Zaveri
! date : December 1998
!-----------------------------------------------------------------------
real function arr( aa, bb, te )
implicit none
! func parameters
real aa, bb, te
arr = aa*exp(bb/te)
return
end function arr
!***********************************************************************
! <xx.> subr mapgas_tofrom_host
!
! purpose: maps gas species between cboxold/new and host arrays
!
! author : R. C. Easter
! date : November, 2003
!
! ----------------------------------------------------------------------
subroutine mapgas_tofrom_host( imap, &
i_boxtest_units_convert, &
it,jt,kt, ims,ime, jms,jme, kms,kme, &
num_moist, num_chem, moist, chem, &
t_phy, p_phy, rho_phy, &
cbox, tempbox, pressbox, airdenbox, &
cair_mlc, &
h2o, ch4, oxygen, nitrogen, hydrogen )
use module_configure, only: &
p_qv, &
p_so2, p_sulf, p_no2, p_no, p_o3, &
p_hno3, p_h2o2, p_ald, p_hcho, p_op1, &
p_op2, p_paa, p_ora1, p_ora2, p_nh3, &
p_n2o5, p_no3, p_pan, p_hc3, p_hc5, &
p_hc8, p_eth, p_co, p_ol2, p_olt, &
p_oli, p_tol, p_xyl, p_aco3, p_tpan, &
p_hono, p_hno4, p_ket, p_gly, p_mgly, &
p_dcb, p_onit, p_csl, p_iso, p_ho, &
p_ho2, &
p_hcl, p_ch3o2, p_ethp, p_ch3oh, p_c2h5oh, &
p_par, p_to2, p_cro, p_open, p_op3, &
p_c2o3, p_ro2, p_ano2, p_nap, p_xo2, &
p_xpar, p_isoprd, p_isopp, p_isopn, p_isopo2, &
p_dms, p_msa, p_dmso, p_dmso2, p_ch3so2h, &
p_ch3sch2oo, p_ch3so2, p_ch3so3, p_ch3so2oo, p_ch3so2ch2oo, &
p_mtf
use module_data_cbmz
implicit none
! subr arguments
INTEGER, INTENT(IN) :: imap, it,jt,kt, ims,ime, jms,jme, kms,kme, &
num_moist, num_chem, i_boxtest_units_convert
REAL, DIMENSION( ims:ime, kms:kme, jms:jme, num_moist ), &
INTENT(IN) :: moist
REAL, DIMENSION( ims:ime, kms:kme, jms:jme, num_chem ), &
INTENT(INOUT) :: chem
REAL, DIMENSION( ims:ime , kms:kme , jms:jme ) , &
INTENT(IN) :: t_phy, & ! temperature
p_phy, & ! air pressure (Pa)
rho_phy ! air density (kg/m3)
REAL, INTENT(INOUT) :: cbox(ngas_z)
REAL, INTENT(INOUT) :: tempbox, pressbox, airdenbox
REAL, INTENT(INOUT) :: cair_mlc
REAL, INTENT(INOUT) :: h2o, ch4, oxygen, nitrogen, hydrogen
! local variables
integer l
real factoraa
real, parameter :: eps=0.622
tempbox = t_phy(it,kt,jt)
! p_phy = (Pa); pressbox = (dynes/cm2)
pressbox = p_phy(it,kt,jt)*10.0
! rho_phy = (kg_air/m3); airdenbox = (mole_air/cm3)
airdenbox = rho_phy(it,kt,jt)/28.966e3
if (i_boxtest_units_convert .eq. 10) then
airdenbox = rho_phy(it,kt,jt)
end if
if (imap .gt. 0) goto 2000
!
! imap==0 -- initial species mapping from host array to cboxold
! chem --> czz --> cbox
!
! note: do not map nh3, hcl
!
cbox(:) = 0.0
! cair_mlc = (molecules_air/cm3)
cair_mlc = airdenbox*avognumkpp
! moist = (kg_h2o/kg_air); czz = (mole_h2o/cm3); h2o = (molecules_h2o/cm3)
! czz(ih2o_z) = (moist(it,kt,jt,p_qv)/eps)*airdenbox
! if (i_boxtest_units_convert .eq. 10) then
! czz(ih2o_z) = moist(it,kt,jt,p_qv)*airdenbox
! end if
! h2o = czz(ih2o_z)*avognumkpp
h2o = (moist(it,kt,jt,p_qv)/eps)*airdenbox
if (i_boxtest_units_convert .eq. 10) then
h2o = moist(it,kt,jt,p_qv)*airdenbox
end if
h2o = h2o*avognumkpp
! czz(ich4_z) = 1.7e-6*airdenbox ! ch4 conc. in mol/cc
! ch4 = czz(ich4_z)*avognumkpp ! ch4 conc. in molec/cc
ch4 = 1.7e-6*airdenbox*avognumkpp ! ch4 conc. in molec/cc
oxygen = 0.21*cair_mlc ! o2 conc. in molec/cc
nitrogen = 0.79*cair_mlc ! n2 conc. in molec/cc
hydrogen = 0.58e-6*cair_mlc ! h2 conc. in molec/cc
! chem units = (ppm); czz units = (mole/cm3); cbox units = (molecules/cm3)
factoraa = airdenbox*1.0e-6
if (i_boxtest_units_convert .eq. 10) factoraa = airdenbox
factoraa = factoraa*avognumkpp
cbox(iso2_z) = chem(it,kt,jt,p_so2)*factoraa
cbox(ih2so4_z) = chem(it,kt,jt,p_sulf)*factoraa
cbox(ino2_z) = chem(it,kt,jt,p_no2)*factoraa
cbox(ino_z) = chem(it,kt,jt,p_no)*factoraa
cbox(io3_z) = chem(it,kt,jt,p_o3)*factoraa
cbox(ihno3_z) = chem(it,kt,jt,p_hno3)*factoraa
cbox(ih2o2_z) = chem(it,kt,jt,p_h2o2)*factoraa
cbox(iald2_z) = chem(it,kt,jt,p_ald)*factoraa
cbox(ihcho_z) = chem(it,kt,jt,p_hcho)*factoraa
cbox(ich3ooh_z) = chem(it,kt,jt,p_op1)*factoraa
cbox(iethooh_z) = chem(it,kt,jt,p_op2)*factoraa
cbox(ihcooh_z) = chem(it,kt,jt,p_ora1)*factoraa
cbox(ircooh_z) = chem(it,kt,jt,p_ora2)*factoraa
cbox(inh3_z) = chem(it,kt,jt,p_nh3)*factoraa
cbox(in2o5_z) = chem(it,kt,jt,p_n2o5)*factoraa
cbox(ino3_z) = chem(it,kt,jt,p_no3)*factoraa
cbox(ipan_z) = chem(it,kt,jt,p_pan)*factoraa
cbox(ic2h6_z) = chem(it,kt,jt,p_eth)*factoraa
cbox(ico_z) = chem(it,kt,jt,p_co)*factoraa
cbox(ieth_z) = chem(it,kt,jt,p_ol2)*factoraa
cbox(iolet_z) = chem(it,kt,jt,p_olt)*factoraa
cbox(iolei_z) = chem(it,kt,jt,p_oli)*factoraa
cbox(itol_z) = chem(it,kt,jt,p_tol)*factoraa
cbox(ixyl_z) = chem(it,kt,jt,p_xyl)*factoraa
cbox(ihono_z) = chem(it,kt,jt,p_hono)*factoraa
cbox(ihno4_z) = chem(it,kt,jt,p_hno4)*factoraa
cbox(iaone_z) = chem(it,kt,jt,p_ket)*factoraa
cbox(imgly_z) = chem(it,kt,jt,p_mgly)*factoraa
cbox(ionit_z) = chem(it,kt,jt,p_onit)*factoraa
cbox(icres_z) = chem(it,kt,jt,p_csl)*factoraa
cbox(iisop_z) = chem(it,kt,jt,p_iso)*factoraa
cbox(ioh_z) = chem(it,kt,jt,p_ho)*factoraa
cbox(iho2_z) = chem(it,kt,jt,p_ho2)*factoraa
cbox(ihcl_z) = chem(it,kt,jt,p_hcl)*factoraa
cbox(ich3o2_z) = chem(it,kt,jt,p_ch3o2)*factoraa
cbox(iethp_z) = chem(it,kt,jt,p_ethp)*factoraa
cbox(ich3oh_z) = chem(it,kt,jt,p_ch3oh)*factoraa
cbox(ic2h5oh_z) = chem(it,kt,jt,p_c2h5oh)*factoraa
cbox(ipar_z) = chem(it,kt,jt,p_par)*factoraa
cbox(ito2_z) = chem(it,kt,jt,p_to2)*factoraa
cbox(icro_z) = chem(it,kt,jt,p_cro)*factoraa
cbox(iopen_z) = chem(it,kt,jt,p_open)*factoraa
cbox(irooh_z) = chem(it,kt,jt,p_op3)*factoraa
cbox(ic2o3_z) = chem(it,kt,jt,p_c2o3)*factoraa
cbox(iro2_z) = chem(it,kt,jt,p_ro2)*factoraa
cbox(iano2_z) = chem(it,kt,jt,p_ano2)*factoraa
cbox(inap_z) = chem(it,kt,jt,p_nap)*factoraa
cbox(ixo2_z) = chem(it,kt,jt,p_xo2)*factoraa
cbox(ixpar_z) = chem(it,kt,jt,p_xpar)*factoraa
cbox(iisoprd_z) = chem(it,kt,jt,p_isoprd)*factoraa
cbox(iisopp_z) = chem(it,kt,jt,p_isopp)*factoraa
cbox(iisopn_z) = chem(it,kt,jt,p_isopn)*factoraa
cbox(iisopo2_z) = chem(it,kt,jt,p_isopo2)*factoraa
cbox(idms_z) = chem(it,kt,jt,p_dms)*factoraa
cbox(imsa_z) = chem(it,kt,jt,p_msa)*factoraa
cbox(idmso_z) = chem(it,kt,jt,p_dmso)*factoraa
cbox(idmso2_z) = chem(it,kt,jt,p_dmso2)*factoraa
cbox(ich3so2h_z) = chem(it,kt,jt,p_ch3so2h)*factoraa
cbox(ich3sch2oo_z) = chem(it,kt,jt,p_ch3sch2oo)*factoraa
cbox(ich3so2_z) = chem(it,kt,jt,p_ch3so2)*factoraa
cbox(ich3so3_z) = chem(it,kt,jt,p_ch3so3)*factoraa
cbox(ich3so2oo_z) = chem(it,kt,jt,p_ch3so2oo)*factoraa
cbox(ich3so2ch2oo_z) = chem(it,kt,jt,p_ch3so2ch2oo)*factoraa
cbox(imtf_z) = chem(it,kt,jt,p_mtf)*factoraa
cbox(ih2o_z) = h2o
cbox(ich4_z) = ch4
cbox(io2_z) = oxygen
cbox(in2_z) = nitrogen
cbox(ih2_z) = hydrogen
return
!
! imap==1 -- final species mapping from cbox back to host array
! cbox --> czz --> chem
!
! note1: do not map nh3, hcl, ch4
!
2000 continue
! chem = (ppm); czz = (mole/cm3); cbox = (molecules/cm3)
factoraa = airdenbox*1.0e-6
if (i_boxtest_units_convert .eq. 10) factoraa = airdenbox
factoraa = factoraa*avognumkpp
chem(it,kt,jt,p_so2) = cbox(iso2_z)/factoraa
chem(it,kt,jt,p_sulf) = cbox(ih2so4_z)/factoraa
chem(it,kt,jt,p_no2) = cbox(ino2_z)/factoraa
chem(it,kt,jt,p_no) = cbox(ino_z)/factoraa
chem(it,kt,jt,p_o3) = cbox(io3_z)/factoraa
chem(it,kt,jt,p_hno3) = cbox(ihno3_z)/factoraa
chem(it,kt,jt,p_h2o2) = cbox(ih2o2_z)/factoraa
chem(it,kt,jt,p_ald) = cbox(iald2_z)/factoraa
chem(it,kt,jt,p_hcho) = cbox(ihcho_z)/factoraa
chem(it,kt,jt,p_op1) = cbox(ich3ooh_z)/factoraa
chem(it,kt,jt,p_op2) = cbox(iethooh_z)/factoraa
chem(it,kt,jt,p_ora1) = cbox(ihcooh_z)/factoraa
chem(it,kt,jt,p_ora2) = cbox(ircooh_z)/factoraa
chem(it,kt,jt,p_nh3) = cbox(inh3_z)/factoraa
chem(it,kt,jt,p_n2o5) = cbox(in2o5_z)/factoraa
chem(it,kt,jt,p_no3) = cbox(ino3_z)/factoraa
chem(it,kt,jt,p_pan) = cbox(ipan_z)/factoraa
chem(it,kt,jt,p_eth) = cbox(ic2h6_z)/factoraa
chem(it,kt,jt,p_co) = cbox(ico_z)/factoraa
chem(it,kt,jt,p_ol2) = cbox(ieth_z)/factoraa
chem(it,kt,jt,p_olt) = cbox(iolet_z)/factoraa
chem(it,kt,jt,p_oli) = cbox(iolei_z)/factoraa
chem(it,kt,jt,p_tol) = cbox(itol_z)/factoraa
chem(it,kt,jt,p_xyl) = cbox(ixyl_z)/factoraa
chem(it,kt,jt,p_hono) = cbox(ihono_z)/factoraa
chem(it,kt,jt,p_hno4) = cbox(ihno4_z)/factoraa
chem(it,kt,jt,p_ket) = cbox(iaone_z)/factoraa
chem(it,kt,jt,p_mgly) = cbox(imgly_z)/factoraa
chem(it,kt,jt,p_onit) = cbox(ionit_z)/factoraa
chem(it,kt,jt,p_csl) = cbox(icres_z)/factoraa
chem(it,kt,jt,p_iso) = cbox(iisop_z)/factoraa
chem(it,kt,jt,p_ho) = cbox(ioh_z)/factoraa
chem(it,kt,jt,p_ho2) = cbox(iho2_z)/factoraa
chem(it,kt,jt,p_hcl) = cbox(ihcl_z)/factoraa
chem(it,kt,jt,p_ch3o2) = cbox(ich3o2_z)/factoraa
chem(it,kt,jt,p_ethp) = cbox(iethp_z)/factoraa
chem(it,kt,jt,p_ch3oh) = cbox(ich3oh_z)/factoraa
chem(it,kt,jt,p_c2h5oh) = cbox(ic2h5oh_z)/factoraa
chem(it,kt,jt,p_par) = cbox(ipar_z)/factoraa
chem(it,kt,jt,p_to2) = cbox(ito2_z)/factoraa
chem(it,kt,jt,p_cro) = cbox(icro_z)/factoraa
chem(it,kt,jt,p_open) = cbox(iopen_z)/factoraa
chem(it,kt,jt,p_op3) = cbox(irooh_z)/factoraa
chem(it,kt,jt,p_c2o3) = cbox(ic2o3_z)/factoraa
chem(it,kt,jt,p_ro2) = cbox(iro2_z)/factoraa
chem(it,kt,jt,p_ano2) = cbox(iano2_z)/factoraa
chem(it,kt,jt,p_nap) = cbox(inap_z)/factoraa
chem(it,kt,jt,p_xo2) = cbox(ixo2_z)/factoraa
chem(it,kt,jt,p_xpar) = cbox(ixpar_z)/factoraa
chem(it,kt,jt,p_isoprd) = cbox(iisoprd_z)/factoraa
chem(it,kt,jt,p_isopp) = cbox(iisopp_z)/factoraa
chem(it,kt,jt,p_isopn) = cbox(iisopn_z)/factoraa
chem(it,kt,jt,p_isopo2) = cbox(iisopo2_z)/factoraa
chem(it,kt,jt,p_dms) = cbox(idms_z)/factoraa
chem(it,kt,jt,p_msa) = cbox(imsa_z)/factoraa
chem(it,kt,jt,p_dmso) = cbox(idmso_z)/factoraa
chem(it,kt,jt,p_dmso2) = cbox(idmso2_z)/factoraa
chem(it,kt,jt,p_ch3so2h) = cbox(ich3so2h_z)/factoraa
chem(it,kt,jt,p_ch3sch2oo) = cbox(ich3sch2oo_z)/factoraa
chem(it,kt,jt,p_ch3so2) = cbox(ich3so2_z)/factoraa
chem(it,kt,jt,p_ch3so3) = cbox(ich3so3_z)/factoraa
chem(it,kt,jt,p_ch3so2oo) = cbox(ich3so2oo_z)/factoraa
chem(it,kt,jt,p_ch3so2ch2oo) = cbox(ich3so2ch2oo_z)/factoraa
chem(it,kt,jt,p_mtf) = cbox(imtf_z)/factoraa
return
end subroutine mapgas_tofrom_host
!***********************************************************************
! <xx.> subr set_gaschem_allowed_regimes
!
! purpose: determines which gas-phase chemistry regimes are allowed based
! on which species are active in the simulation
!
! author :
! date :
!
! ----------------------------------------------------------------------
subroutine set_gaschem_allowed_regimes( lunerr, &
igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4 )
!
! determines which gas-phase chemistry regimes are allowed based
! on which species are active in the simulation
!
use module_configure, only: &
p_qv, &
p_so2, p_sulf, p_no2, p_no, p_o3, &
p_hno3, p_h2o2, p_ald, p_hcho, p_op1, &
p_op2, p_paa, p_ora1, p_ora2, p_nh3, &
p_n2o5, p_no3, p_pan, p_hc3, p_hc5, &
p_hc8, p_eth, p_co, p_ol2, p_olt, &
p_oli, p_tol, p_xyl, p_aco3, p_tpan, &
p_hono, p_hno4, p_ket, p_gly, p_mgly, &
p_dcb, p_onit, p_csl, p_iso, p_ho, &
p_ho2, &
p_hcl, p_ch3o2, p_ethp, p_ch3oh, p_c2h5oh, &
p_par, p_to2, p_cro, p_open, p_op3, &
p_c2o3, p_ro2, p_ano2, p_nap, p_xo2, &
p_xpar, p_isoprd, p_isopp, p_isopn, p_isopo2, &
p_dms, p_msa, p_dmso, p_dmso2, p_ch3so2h, &
p_ch3sch2oo, p_ch3so2, p_ch3so3, p_ch3so2oo, p_ch3so2ch2oo, &
p_mtf
use module_state_description, only: param_first_scalar
use module_data_cbmz
implicit none
! subr arguments
integer lunerr
integer igaschem_allowed_m1, igaschem_allowed_m2, &
igaschem_allowed_m3, igaschem_allowed_m4
! local variables
integer nactive, ndum, p1st
character*80 msg
! index for first "active" scalar (= 2)
p1st = param_first_scalar
! determine if regime 1 is allowed
! (note: p_xxx>1 if xxx is active, p_xxx=1 if inactive)
if (p_qv .lt. p1st) then
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
msg = '*** water vapor IS NOT ACTIVE'
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
! determine if regime 1 is allowed
! (note: p_xxx>1 if xxx is active, p_xxx=1 if inactive)
nactive = 0
ndum = 27
if (p_no .ge. p1st) nactive = nactive + 1
if (p_no2 .ge. p1st) nactive = nactive + 1
if (p_no3 .ge. p1st) nactive = nactive + 1
if (p_n2o5 .ge. p1st) nactive = nactive + 1
if (p_hono .ge. p1st) nactive = nactive + 1
if (p_hno3 .ge. p1st) nactive = nactive + 1
if (p_hno4 .ge. p1st) nactive = nactive + 1
if (p_o3 .ge. p1st) nactive = nactive + 1
! if (p_o1d .ge. p1st) nactive = nactive + 1
! if (p_o3p .ge. p1st) nactive = nactive + 1
if (p_ho .ge. p1st) nactive = nactive + 1
if (p_ho2 .ge. p1st) nactive = nactive + 1
if (p_h2o2 .ge. p1st) nactive = nactive + 1
if (p_co .ge. p1st) nactive = nactive + 1
if (p_so2 .ge. p1st) nactive = nactive + 1
if (p_sulf .ge. p1st) nactive = nactive + 1
! if (p_nh3 .ge. p1st) nactive = nactive + 1
! if (p_hcl .ge. p1st) nactive = nactive + 1
if (p_eth .ge. p1st) nactive = nactive + 1
if (p_ch3o2 .ge. p1st) nactive = nactive + 1
if (p_ethp .ge. p1st) nactive = nactive + 1
if (p_hcho .ge. p1st) nactive = nactive + 1
if (p_ch3oh .ge. p1st) nactive = nactive + 1
if (p_c2h5oh .ge. p1st) nactive = nactive + 1
if (p_op1 .ge. p1st) nactive = nactive + 1
if (p_op2 .ge. p1st) nactive = nactive + 1
if (p_ald .ge. p1st) nactive = nactive + 1
if (p_ora1 .ge. p1st) nactive = nactive + 1
if (p_pan .ge. p1st) nactive = nactive + 1
if (p_ora2 .ge. p1st) nactive = nactive + 1
if (p_c2o3 .ge. p1st) nactive = nactive + 1
if (nactive .le. 0) then
igaschem_allowed_m1 = 0
else if (nactive .eq. ndum) then
igaschem_allowed_m1 = 1
else
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90200) 1, nactive, ndum
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
90200 format( ' error for regime ', i1, ', nactive, nexpected = ', 2i5 )
! determine if regime 2 is allowed
nactive = 0
ndum = 19
if (p_par .ge. p1st) nactive = nactive + 1
if (p_ket .ge. p1st) nactive = nactive + 1
if (p_mgly .ge. p1st) nactive = nactive + 1
if (p_ol2 .ge. p1st) nactive = nactive + 1
if (p_olt .ge. p1st) nactive = nactive + 1
if (p_oli .ge. p1st) nactive = nactive + 1
if (p_tol .ge. p1st) nactive = nactive + 1
if (p_xyl .ge. p1st) nactive = nactive + 1
if (p_csl .ge. p1st) nactive = nactive + 1
if (p_to2 .ge. p1st) nactive = nactive + 1
if (p_cro .ge. p1st) nactive = nactive + 1
if (p_open .ge. p1st) nactive = nactive + 1
if (p_onit .ge. p1st) nactive = nactive + 1
if (p_op3 .ge. p1st) nactive = nactive + 1
if (p_ro2 .ge. p1st) nactive = nactive + 1
if (p_ano2 .ge. p1st) nactive = nactive + 1
if (p_nap .ge. p1st) nactive = nactive + 1
if (p_xo2 .ge. p1st) nactive = nactive + 1
if (p_xpar .ge. p1st) nactive = nactive + 1
if (nactive .le. 0) then
igaschem_allowed_m2 = 0
else if (nactive .eq. ndum) then
igaschem_allowed_m2 = 2
else
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90200) 2, nactive, ndum
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
! determine if regime 3 is allowed
nactive = 0
ndum = 5
if (p_iso .ge. p1st) nactive = nactive + 1
if (p_isoprd .ge. p1st) nactive = nactive + 1
if (p_isopp .ge. p1st) nactive = nactive + 1
if (p_isopn .ge. p1st) nactive = nactive + 1
if (p_isopo2 .ge. p1st) nactive = nactive + 1
if (nactive .le. 0) then
igaschem_allowed_m3 = 0
else if (nactive .eq. ndum) then
igaschem_allowed_m3 = 3
else
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90200) 3, nactive, ndum
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
! determine if regime 4 is allowed
nactive = 0
ndum = 11
if (p_dms .ge. p1st) nactive = nactive + 1
if (p_msa .ge. p1st) nactive = nactive + 1
if (p_dmso .ge. p1st) nactive = nactive + 1
if (p_dmso2 .ge. p1st) nactive = nactive + 1
if (p_ch3so2h .ge. p1st) nactive = nactive + 1
if (p_ch3sch2oo .ge. p1st) nactive = nactive + 1
if (p_ch3so2 .ge. p1st) nactive = nactive + 1
if (p_ch3so3 .ge. p1st) nactive = nactive + 1
if (p_ch3so2oo .ge. p1st) nactive = nactive + 1
if (p_ch3so2ch2oo .ge. p1st) nactive = nactive + 1
if (p_mtf .ge. p1st) nactive = nactive + 1
if (nactive .le. 0) then
igaschem_allowed_m4 = 0
else if (nactive .eq. ndum) then
igaschem_allowed_m4 = 4
else
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90200) 4, nactive, ndum
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
! regime 1 must always be allowed
if (igaschem_allowed_m1 .le. 0) then
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90300) 1
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
90300 format( ' regime ', i1, ' must always be allowed' )
! if regime 2 is allowed, then regime 1 must be allowed
if (igaschem_allowed_m2 .gt. 0) then
if (igaschem_allowed_m1 .le. 0) then
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90400) 2, 1
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
end if
90400 format( ' regime ', i1, ' allowed BUT regime ', i1, ' unallowed' )
! if regime 3 is allowed, then regimes 1&2 must be allowed
if (igaschem_allowed_m3 .gt. 0) then
if (igaschem_allowed_m1 .le. 0) then
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90400) 3, 1
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
else if (igaschem_allowed_m2 .le. 0) then
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90400) 3, 2
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
end if
! if regime 4 is allowed, then regime 1 must be allowed
if (igaschem_allowed_m4 .gt. 0) then
if (igaschem_allowed_m1 .le. 0) then
msg = '*** subr set_gaschem_allowed_regimes'
call peg_message( lunerr, msg )
write(msg,90400) 4, 1
call peg_message( lunerr, msg )
call peg_error_fatal( lunerr, msg )
end if
end if
return
end subroutine set_gaschem_allowed_regimes
!***********************************************************************
! <xx.> subr gasphotoconstants
!
! purpose: copy photolytic rate constants from host arrays to local array
!
!-----------------------------------------------------------------------
subroutine gasphotoconstants( rk_photo, &
i_boxtest_units_convert, &
it,jt,kt, ims,ime, jms,jme, kms,kme, &
ph_o31d, ph_o33p, ph_no2, ph_no3o2, ph_no3o, ph_hno2, &
ph_hno3, ph_hno4, ph_h2o2, ph_ch2or, ph_ch2om, &
ph_ch3o2h, ph_n2o5 )
!
! copies photolytic rate constants from host arrays to local arrays
! note1: currently 8 rate constants are scaled to other rate constants
! as is done in zz06gasphotolysis.f
! note2: currently the n2o5 rate is set to zero
!
use module_data_cbmz
implicit none
! subr arguments
integer it,jt,kt, ims,ime, jms,jme, kms,kme
integer i_boxtest_units_convert
real rk_photo(nphoto)
real, dimension( ims:ime, kms:kme, jms:jme ) :: &
ph_o31d, ph_o33p, ph_no2, ph_no3o2, ph_no3o, ph_hno2, &
ph_hno3, ph_hno4, ph_h2o2, ph_ch2or, ph_ch2om, &
ph_ch3o2h, ph_n2o5
! local variables
real ft
rk_photo(:) = 0.0
! these from wrf/madronnich rate constants
rk_photo(jphoto_no2) = ph_no2(it,kt,jt)
rk_photo(jphoto_no3) = ph_no3o(it,kt,jt) &
+ ph_no3o2(it,kt,jt)
rk_photo(jphoto_o3a) = ph_o33p(it,kt,jt)
rk_photo(jphoto_o3b) = ph_o31d(it,kt,jt)
rk_photo(jphoto_hono) = ph_hno2(it,kt,jt)
rk_photo(jphoto_hno3) = ph_hno3(it,kt,jt)
rk_photo(jphoto_hno4) = ph_hno4(it,kt,jt)
rk_photo(jphoto_h2o2) = ph_h2o2(it,kt,jt)
rk_photo(jphoto_ch3ooh) = ph_ch3o2h(it,kt,jt)
rk_photo(jphoto_hchoa) = ph_ch2or(it,kt,jt)
rk_photo(jphoto_hchob) = ph_ch2om(it,kt,jt)
rk_photo(jphoto_n2o5) = ph_n2o5(it,kt,jt)
! these scaled to other rate constants
rk_photo(jphoto_ethooh) = 0.7 *rk_photo(jphoto_h2o2)
rk_photo(jphoto_ald2) = 4.6e-4*rk_photo(jphoto_no2)
rk_photo(jphoto_aone) = 7.8e-5*rk_photo(jphoto_no2)
rk_photo(jphoto_mgly) = 9.64 *rk_photo(jphoto_hchoa)
rk_photo(jphoto_open) = 9.04 *rk_photo(jphoto_hchoa)
rk_photo(jphoto_rooh) = 0.7 *rk_photo(jphoto_h2o2)
rk_photo(jphoto_onit) = 1.0e-4*rk_photo(jphoto_no2)
rk_photo(jphoto_isoprd) = .025 *rk_photo(jphoto_hchob)
! convert from (1/min) to (1/s)
! (except when i_boxtest_units_convert = 10 or 20)
ft = 60.0
if (i_boxtest_units_convert .eq. 10) ft = 1.0
if (i_boxtest_units_convert .eq. 20) ft = 1.0
if (ft .ne. 1.0) then
rk_photo(:) = rk_photo(:)/ft
end if
return
end subroutine gasphotoconstants
!-----------------------------------------------------------------------
end module module_cbmz