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Update gas list (and gas data) with additional species #27

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3a59e88
Update gas list
nichollsh Mar 24, 2026
240e675
Attribution
nichollsh Mar 24, 2026
f1c9ca5
Sign contributor agreement
nichollsh Mar 24, 2026
7703b1b
Remove duplicated lines
nichollsh Mar 25, 2026
3266b38
Homogenise syntax in set_spectrum
nichollsh Mar 26, 2026
0659fd4
Changes for PR review. Limit lines to 80chars. Homogenise array forma…
nichollsh Apr 1, 2026
98202a8
Make molar_weight array values consistent with NIST Web-book
nichollsh Apr 1, 2026
f66f0c4
Merge branch 'main' into mo/gaslist
nichollsh Apr 1, 2026
a57f6a1
Mk_cmd: use GNU standard FORTRAN rather than 2018
nichollsh Apr 1, 2026
964242d
Fix contributors typo from merge
nichollsh Apr 1, 2026
1423a11
Update src/radiance_core/gas_list_pcf.F90
nichollsh Apr 3, 2026
4dfd958
Update src/radiance_core/gas_list_pcf.F90
nichollsh Apr 3, 2026
6ca7359
Update src/radiance_core/gas_list_pcf.F90
nichollsh Apr 3, 2026
beb3a79
Restore fortran standard 2019 in Mk_cmd_azure
nichollsh Apr 3, 2026
b103614
Remove old photol_products and threshold_wavelength array entries
nichollsh Apr 3, 2026
cab4c1e
Restore missing array photol_fldname
nichollsh Apr 3, 2026
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1 change: 1 addition & 0 deletions CONTRIBUTORS.md
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Original file line number Diff line number Diff line change
Expand Up @@ -6,3 +6,4 @@
| mo-jmanners | James Manners | Met Office | 2025-12-18 |
| t00sa | Sam Clarke-Green | Met Office | 20226-03-02 |
| Pierre-siddall | Pierre Siddall | Met Office | 20226-03-16 |
| nichollsh | Harrison Nicholls | University of Cambridge | 2026-03-24 |
110 changes: 91 additions & 19 deletions src/interface_core/socrates_set_spectrum.F90
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Expand Up @@ -30,11 +30,15 @@ subroutine set_spectrum(n_instances, spectrum, spectrum_name, spectral_file, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, &
l_pan, l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, l_n2o3, &
l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, l_feo, l_ca, l_cao, &
l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, l_ps, l_po, l_pn, &
l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, &
l_cn, l_ch3cl, l_ch3f, l_ch3br, &
l_all_gases, wavelength_blue)

use errormessagelength_mod, only: errormessagelength
Expand All @@ -61,11 +65,16 @@ subroutine set_spectrum(n_instances, spectrum, spectrum_name, spectral_file, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases
l_pan, l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, l_n2o3, &
l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, l_feo, l_ca, l_cao, &
l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, l_ps, l_po, l_pn, &
l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, &
l_cn, l_ch3cl, l_ch3f, l_ch3br, &
l_all_gases

real(RealExt), intent(in), optional :: wavelength_blue

Expand Down Expand Up @@ -135,11 +144,16 @@ subroutine set_spectrum(n_instances, spectrum, spectrum_name, spectral_file, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases)
l_pan, l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, l_n2o3, &
l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, l_feo, l_ca, l_cao, &
l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, l_ps, l_po, l_pn, &
l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, &
l_cn, l_ch3cl, l_ch3f, l_ch3br, &
l_all_gases)
! Map the gas k-terms and weights to the sub-bands
call map_sub_bands(spec)
end if
Expand All @@ -153,21 +167,30 @@ subroutine compress_spectrum(spec, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases)
l_pan, l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, l_n2o3, &
l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, l_feo, l_ca, l_cao, &
l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, l_ps, l_po, l_pn, &
l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, &
l_cn, l_ch3cl, l_ch3f, l_ch3br, &
l_all_gases)

use gas_list_pcf, only: &
ip_h2o, ip_co2, ip_o3, ip_n2o, ip_co, ip_ch4, ip_o2, ip_no, ip_so2, ip_no2, &
ip_nh3, ip_hno3, ip_n2, ip_cfc11, ip_cfc12, ip_cfc113, ip_hcfc22, ip_hfc125, &
ip_hfc134a, ip_cfc114, ip_tio, ip_vo, ip_h2, ip_he, ip_ocs, ip_na, ip_k, &
ip_feh, ip_crh, ip_li, ip_rb, ip_cs, ip_ph3, ip_c2h2, ip_hcn, ip_h2s, ip_ar, &
ip_o, ip_n, ip_no3, ip_n2o5, ip_hono, ip_ho2no2, ip_h2o2, ip_c2h6, ip_ch3, &
ip_h2co, ip_ho2, ip_hdo, ip_hcl, ip_hf, ip_cosso, ip_tosso, ip_yosos, &
ip_ch3cho, ip_ch3ooh, ip_ch3coch3, ip_ch3cocho, ip_chocho, ip_c2h5cho, &
ip_hoch2cho, ip_c2h5coch3, ip_mvk, ip_macr, ip_pan, ip_ch3ono2
ip_h2o, ip_co2, ip_o3, ip_n2o, ip_co, ip_ch4, ip_o2, ip_no, ip_so2, ip_no2, ip_nh3, &
ip_hno3, ip_n2, ip_cfc11, ip_cfc12, ip_cfc113, ip_hcfc22, ip_hfc125, ip_hfc134a, &
ip_cfc114, ip_tio, ip_vo, ip_h2, ip_he, ip_ocs, ip_na, ip_k, ip_feh, ip_crh, ip_li, &
ip_rb, ip_cs, ip_ph3, ip_c2h2, ip_hcn, ip_h2s, ip_ar, ip_air, ip_o, ip_n, ip_no3, ip_n2o5, &
ip_hono, ip_ho2no2, ip_h2o2, ip_c2h6, ip_ch3, ip_h2co, ip_ho2, ip_hdo, ip_hcl, &
ip_hf, ip_cosso, ip_tosso, ip_yosos, ip_ch3cho, ip_ch3ooh, ip_ch3coch3, &
ip_ch3cocho, ip_chocho, ip_c2h5cho, ip_hoch2cho, ip_c2h5coch3, ip_mvk, ip_macr, &
ip_pan, ip_ch3ono2, ip_c2h3, ip_c2h4, ip_oh, ip_hco, ip_n2o4, ip_c2n2, ip_n2h4, ip_n2o3, &
ip_si, ip_sio, ip_sio2, ip_mg, ip_mg2, ip_mgo, ip_tio2, ip_fe, ip_feo, ip_ca, ip_cao, &
ip_alo, ip_na2, ip_nao, ip_naoh, ip_koh, ip_hminus, ip_ps, ip_po, ip_pn, &
ip_ch3sh, ip_ch3s, ip_c2h6s, ip_c2h6s2, ip_c3h4, ip_c4h3, ip_sih4, ip_s2, ip_sf6, ip_cs2, ip_s8, &
ip_cn, ip_ch3cl, ip_ch3f, ip_ch3br

implicit none

Expand All @@ -177,11 +200,16 @@ subroutine compress_spectrum(spec, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases
l_pan, l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, l_n2o3, &
l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, l_feo, l_ca, l_cao, &
l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, l_ps, l_po, l_pn, &
l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, &
l_cn, l_ch3cl, l_ch3f, l_ch3br, &
l_all_gases

integer :: i, j, i_sub, n_band_absorb
logical :: l_retain_absorb(spec%gas%n_absorb), l_retain_major
Expand Down Expand Up @@ -235,6 +263,7 @@ subroutine compress_spectrum(spec, &
retain_absorber(ip_hcn, l_hcn ) .or. &
retain_absorber(ip_h2s, l_h2s ) .or. &
retain_absorber(ip_ar, l_ar ) .or. &
retain_absorber(ip_air, l_air ) .or. &
retain_absorber(ip_o, l_o ) .or. &
retain_absorber(ip_n, l_n ) .or. &
retain_absorber(ip_no3, l_no3 ) .or. &
Expand Down Expand Up @@ -263,7 +292,50 @@ subroutine compress_spectrum(spec, &
retain_absorber(ip_mvk, l_mvk ) .or. &
retain_absorber(ip_macr, l_macr ) .or. &
retain_absorber(ip_pan, l_pan ) .or. &
retain_absorber(ip_ch3ono2, l_ch3ono2 )) then
retain_absorber(ip_ch3ono2, l_ch3ono2 ) .or. &
retain_absorber(ip_c2h3, l_c2h3 ) .or. &
retain_absorber(ip_c2h4, l_c2h4 ) .or. &
retain_absorber(ip_oh, l_oh ) .or. &
retain_absorber(ip_hco, l_hco ) .or. &
retain_absorber(ip_n2o4, l_n2o4 ) .or. &
retain_absorber(ip_c2n2, l_c2n2 ) .or. &
retain_absorber(ip_n2h4, l_n2h4 ) .or. &
retain_absorber(ip_n2o3, l_n2o3 ) .or. &
retain_absorber(ip_si, l_si ) .or. &
retain_absorber(ip_sio, l_sio ) .or. &
retain_absorber(ip_sio2, l_sio2 ) .or. &
retain_absorber(ip_mg, l_mg ) .or. &
retain_absorber(ip_mg2, l_mg2 ) .or. &
retain_absorber(ip_mgo, l_mgo ) .or. &
retain_absorber(ip_tio2, l_tio2 ) .or. &
retain_absorber(ip_fe, l_fe ) .or. &
retain_absorber(ip_feo, l_feo ) .or. &
retain_absorber(ip_ca, l_ca ) .or. &
retain_absorber(ip_cao, l_cao ) .or. &
retain_absorber(ip_alo, l_alo ) .or. &
retain_absorber(ip_na2, l_na2 ) .or. &
retain_absorber(ip_nao, l_nao ) .or. &
retain_absorber(ip_naoh, l_naoh ) .or. &
retain_absorber(ip_koh, l_koh ) .or. &
retain_absorber(ip_hminus, l_hminus ) .or. &
retain_absorber(ip_ps, l_ps ) .or. &
retain_absorber(ip_po, l_po ) .or. &
retain_absorber(ip_pn, l_pn ) .or. &
retain_absorber(ip_ch3sh, l_ch3sh ) .or. &
retain_absorber(ip_ch3s, l_ch3s ) .or. &
retain_absorber(ip_c2h6s, l_c2h6s ) .or. &
retain_absorber(ip_c2h6s2, l_c2h6s2 ) .or. &
retain_absorber(ip_c3h4, l_c3h4 ) .or. &
retain_absorber(ip_c4h3, l_c4h3 ) .or. &
retain_absorber(ip_sih4, l_sih4 ) .or. &
retain_absorber(ip_s2, l_s2 ) .or. &
retain_absorber(ip_sf6, l_sf6 ) .or. &
retain_absorber(ip_cs2, l_cs2 ) .or. &
retain_absorber(ip_s8, l_s8 ) .or. &
retain_absorber(ip_cn, l_cn ) .or. &
retain_absorber(ip_ch3cl, l_ch3cl ) .or. &
retain_absorber(ip_ch3f, l_ch3f ) .or. &
retain_absorber(ip_ch3br, l_ch3br )) then
l_retain_absorb(i)=.true.
end if
end do
Expand Down
92 changes: 90 additions & 2 deletions src/radiance_core/def_control.F90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -144,6 +144,8 @@ MODULE def_control
! Flag for absorption by nitrogen
LOGICAL :: l_ar = .FALSE.
! Flag for absorption by argon
LOGICAL :: l_air = .FALSE.
! Flag for absorption by dry air
LOGICAL :: l_o = .FALSE.
! Flag for absorption by atomic oxygen
LOGICAL :: l_n = .FALSE.
Expand Down Expand Up @@ -184,8 +186,8 @@ MODULE def_control
! Flag for absorption by OSO-S
LOGICAL :: l_h2s = .FALSE.
! Flag for absorption by Hydrogen sulphide
LOGICAL :: l_cocs = .FALSE.
! Flag for absorption by Carbonyl sulphide
LOGICAL :: l_ocs = .FALSE.
! Flag for absorption by carbonyl sulphide
LOGICAL :: l_ch3cho = .FALSE.
! Flag for absorption by Acetaldehyde
LOGICAL :: l_ch3ooh = .FALSE.
Expand All @@ -210,6 +212,92 @@ MODULE def_control
! Flag for absorption by peroxyacetyl nitrate (PAN)
LOGICAL :: l_ch3ono2 = .FALSE.
! Flag for absorption by methylnitrate
LOGICAL :: l_c2h3 = .FALSE.
! Flag for absorption by vinyl radical
LOGICAL :: l_c2h4 = .FALSE.
! Flag for absorption by ethylene
LOGICAL :: l_oh = .FALSE.
! Flag for absorption by hydroxyl radical
LOGICAL :: l_hco = .FALSE.
! Flag for absorption by formyl radical
LOGICAL :: l_n2o4 = .FALSE.
! Flag for absorption by dinitrogen tetroxide
LOGICAL :: l_c2n2 = .FALSE.
! Flag for absorption by cyanogen
LOGICAL :: l_n2h4 = .FALSE.
! Flag for absorption by hydrazine
LOGICAL :: l_n2o3 = .FALSE.
! Flag for absorption by dinitrogen trioxide
LOGICAL :: l_si = .FALSE.
! Flag for absorption by silicon
LOGICAL :: l_sio = .FALSE.
! Flag for absorption by silicon monoxide
LOGICAL :: l_sio2 = .FALSE.
! Flag for absorption by silicon dioxide
LOGICAL :: l_mg = .FALSE.
! Flag for absorption by atomic magnesium
LOGICAL :: l_mg2 = .FALSE.
! Flag for absorption by magnesium dimer
LOGICAL :: l_mgo = .FALSE.
! Flag for absorption by magnesium oxide
LOGICAL :: l_tio2 = .FALSE.
! Flag for absorption by titanium dioxide
LOGICAL :: l_fe = .FALSE.
! Flag for absorption by atomic iron
LOGICAL :: l_feo = .FALSE.
! Flag for absorption by iron(ii) oxide
LOGICAL :: l_ca = .FALSE.
! Flag for absorption by calcium
LOGICAL :: l_cao = .FALSE.
! Flag for absorption by calcium oxide
LOGICAL :: l_alo = .FALSE.
! Flag for absorption by aluminium monoxide
LOGICAL :: l_na2 = .FALSE.
! Flag for absorption by disodium
LOGICAL :: l_nao = .FALSE.
! Flag for absorption by sodium oxide
LOGICAL :: l_naoh = .FALSE.
! Flag for absorption by sodium hydroxide
LOGICAL :: l_koh = .FALSE.
! Flag for absorption by potassium hydroxide
LOGICAL :: l_hminus = .FALSE.
! Flag for absorption by hydride anion
LOGICAL :: l_ps = .FALSE.
! Flag for absorption by phosphorus sulfide
LOGICAL :: l_po = .FALSE.
! Flag for absorption by phosphorus monoxide
LOGICAL :: l_pn = .FALSE.
! Flag for absorption by phosphorus nitride
LOGICAL :: l_ch3sh = .FALSE.
! Flag for absorption by methanethiol
LOGICAL :: l_ch3s = .FALSE.
! Flag for absorption by methylthiyl radical
LOGICAL :: l_c2h6s = .FALSE.
! Flag for absorption by dimethyl sulfide
LOGICAL :: l_c2h6s2 = .FALSE.
! Flag for absorption by dimethyl disulfide
LOGICAL :: l_c3h4 = .FALSE.
! Flag for absorption by propyne/allene
LOGICAL :: l_c4h3 = .FALSE.
! Flag for absorption by butadiynyl radical
LOGICAL :: l_sih4 = .FALSE.
! Flag for absorption by silane
LOGICAL :: l_s2 = .FALSE.
! Flag for absorption by disulfur
LOGICAL :: l_sf6 = .FALSE.
! Flag for absorption by sulfur hexafluoride
LOGICAL :: l_cs2 = .FALSE.
! Flag for absorption by carbon disulfide
LOGICAL :: l_s8 = .FALSE.
! Flag for absorption by octasulfur
LOGICAL :: l_cn = .FALSE.
! Flag for absorption by cyanogen radical
LOGICAL :: l_ch3cl = .FALSE.
! Flag for absorption by methyl chloride
LOGICAL :: l_ch3f = .FALSE.
! Flag for absorption by methyl fluoride
LOGICAL :: l_ch3br = .FALSE.
! Flag for absorption by methyl bromide

LOGICAL :: l_include_gas(npd_gases) = .FALSE.
! Flags to treat radiative effect of gases
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