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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 3820

Last change on this file since 3820 was 3820, checked in by forkel, 6 years ago
renaming of get_mechanismname, do_emiss and do_depo, sorting in chem_modules
Property svn:keywords set to `Id`
File size: 220.7 KB

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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2018 Leibniz Universitaet Hannover
18	! Copyright 2017-2018 Karlsruhe Institute of Technology
19	! Copyright 2017-2018 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 3784 2019-03-05 14:16:20Z banzhafs
29	! renamed get_mechanismname to get_mechanism_name
30	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
31	!
32	! 3784 2019-03-05 14:16:20Z banzhafs
33	! Unused variables removed/taken care of
34	!
35	!
36	! 3784 2019-03-05 14:16:20Z forkel
37	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
38	!
39	!
40	! 3783 2019-03-05 13:23:50Z forkel
41	! Removed forgotte write statements an some unused variables (did not touch the
42	! parts related to deposition)
43	!
44	!
45	! 3780 2019-03-05 11:19:45Z forkel
46	! Removed READ from unit 10, added CALL get_mechanismname
47	!
48	!
49	! 3767 2019-02-27 08:18:02Z raasch
50	! unused variable for file index removed from rrd-subroutines parameter list
51	!
52	! 3738 2019-02-12 17:00:45Z suehring
53	! Clean-up debug prints
54	!
55	! 3737 2019-02-12 16:57:06Z suehring
56	! Enable mesoscale offline nesting for chemistry variables as well as
57	! initialization of chemistry via dynamic input file.
58	!
59	! 3719 2019-02-06 13:10:18Z kanani
60	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
61	! to prognostic_equations for better overview
62	!
63	! 3700 2019-01-26 17:03:42Z knoop
64	! Some interface calls moved to module_interface + cleanup
65	!
66	! 3664 2019-01-09 14:00:37Z forkel
67	! Replaced misplaced location message by @todo
68	!
69	!
70	! 3654 2019-01-07 16:31:57Z suehring
71	! Disable misplaced location message
72	!
73	! 3652 2019-01-07 15:29:59Z forkel
74	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
75	!
76	!
77	! 3646 2018-12-28 17:58:49Z kanani
78	! Bugfix: use time_since_reference_point instead of simulated_time (relevant
79	! when using wall/soil spinup)
80	!
81	! 3643 2018-12-24 13:16:19Z knoop
82	! Bugfix: set found logical correct in chem_data_output_2d
83	!
84	! 3638 2018-12-20 13:18:23Z forkel
85	! Added missing conversion factor fr2ppm for qvap
86	!
87	!
88	! 3637 2018-12-20 01:51:36Z knoop
89	! Implementation of the PALM module interface
90	!
91	! 3636 2018-12-19 13:48:34Z raasch
92	! nopointer option removed
93	!
94	! 3611 2018-12-07 14:14:11Z banzhafs
95	! Minor formatting
96	!
97	! 3600 2018-12-04 13:49:07Z banzhafs
98	! Code update to comply PALM coding rules
99	! Bug fix in par_dir_diff subroutine
100	! Small fixes (corrected 'conastant', added 'Unused')
101	!
102	! 3586 2018-11-30 13:20:29Z dom_dwd_user
103	! Changed character lenth of name in species_def and photols_def to 15
104	!
105	! 3570 2018-11-27 17:44:21Z kanani
106	! resler:
107	! Break lines at 132 characters
108	!
109	! 3543 2018-11-20 17:06:15Z suehring
110	! Remove tabs
111	!
112	! 3542 2018-11-20 17:04:13Z suehring
113	! working precision added to make code Fortran 2008 conform
114	!
115	! 3458 2018-10-30 14:51:23Z kanani
116	! from chemistry branch r3443, banzhafs, basit:
117	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
118	!
119	! bug fix in chem_depo: allow different surface fractions for one
120	! surface element and set lai to zero for non vegetated surfaces
121	! bug fixed in chem_data_output_2d
122	! bug fix in chem_depo subroutine
123	! added code on deposition of gases and particles
124	! removed cs_profile_name from chem_parin
125	! bug fixed in output profiles and code cleaned
126	!
127	! 3449 2018-10-29 19:36:56Z suehring
128	! additional output - merged from branch resler
129	!
130	! 3438 2018-10-28 19:31:42Z pavelkrc
131	! Add terrain-following masked output
132	!
133	! 3373 2018-10-18 15:25:56Z kanani
134	! Remove MPI_Abort, replace by message
135	!
136	! 3318 2018-10-08 11:43:01Z sward
137	! Fixed faulty syntax of message string
138	!
139	! 3298 2018-10-02 12:21:11Z kanani
140	! Add remarks (kanani)
141	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
142	! Subroutines header and chem_check_parameters added 25.09.2018 basit
143	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
144	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
145	!
146	! Timestep steering added in subroutine chem_integrate_ij and
147	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
148	!
149	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
150	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
151	! debugged restart run for chem species 06.07.2018 basit
152	! reorganized subroutines in alphabetical order. 27.06.2018 basit
153	! subroutine chem_parin updated for profile output 27.06.2018 basit
154	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
155	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
156	!
157	! reorganized subroutines in alphabetical order. basit 22.06.2018
158	! subroutine chem_parin updated for profile output basit 22.06.2018
159	! subroutine chem_statistics added
160	! subroutine chem_check_data_output_pr add 21.06.2018 basit
161	! subroutine chem_data_output_mask added 20.05.2018 basit
162	! subroutine chem_data_output_2d added 20.05.2018 basit
163	! subroutine chem_statistics added 04.06.2018 basit
164	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
165	! subroutine chem_emissions: Introduced different conversion factors
166	! for PM and gaseous compounds 15.03.2018 forkel
167	! subroutine chem_emissions updated to take variable number of chem_spcs and
168	! emission factors. 13.03.2018 basit
169	! chem_boundary_conds_decycle improved. 05.03.2018 basit
170	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
171	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
172	!
173	!
174	! 3293 2018-09-28 12:45:20Z forkel
175	! Modularization of all bulk cloud physics code components
176	!
177	! 3248 2018-09-14 09:42:06Z sward
178	! Minor formating changes
179	!
180	! 3246 2018-09-13 15:14:50Z sward
181	! Added error handling for input namelist via parin_fail_message
182	!
183	! 3241 2018-09-12 15:02:00Z raasch
184	! +nest_chemistry
185	!
186	! 3209 2018-08-27 16:58:37Z suehring
187	! Rename flags indicating outflow boundary conditions
188	!
189	! 3182 2018-07-27 13:36:03Z suehring
190	! Revise output of surface quantities in case of overhanging structures
191	!
192	! 3045 2018-05-28 07:55:41Z Giersch
193	! error messages revised
194	!
195	! 3014 2018-05-09 08:42:38Z maronga
196	! Bugfix: nzb_do and nzt_do were not used for 3d data output
197	!
198	! 3004 2018-04-27 12:33:25Z Giersch
199	! Comment concerning averaged data output added
200	!
201	! 2932 2018-03-26 09:39:22Z maronga
202	! renamed chemistry_par to chemistry_parameters
203	!
204	! 2894 2018-03-15 09:17:58Z Giersch
205	! Calculations of the index range of the subdomain on file which overlaps with
206	! the current subdomain are already done in read_restart_data_mod,
207	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
208	! renamed to chem_rrd_local, chem_write_var_list was renamed to
209	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
210	! chem_skip_var_list has been removed, variable named found has been
211	! introduced for checking if restart data was found, reading of restart strings
212	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
213	! inside the overlap loop programmed in read_restart_data_mod, todo list has
214	! bees extended, redundant characters in chem_wrd_local have been removed,
215	! the marker * end chemistry * is not necessary anymore, strings and their
216	! respective lengths are written out and read now in case of restart runs to
217	! get rid of prescribed character lengths
218	!
219	! 2815 2018-02-19 11:29:57Z suehring
220	! Bugfix in restart mechanism,
221	! rename chem_tendency to chem_prognostic_equations,
222	! implement vector-optimized version of chem_prognostic_equations,
223	! some clean up (incl. todo list)
224	!
225	! 2773 2018-01-30 14:12:54Z suehring
226	! Declare variables required for nesting as public
227	!
228	! 2772 2018-01-29 13:10:35Z suehring
229	! Bugfix in string handling
230	!
231	! 2768 2018-01-24 15:38:29Z kanani
232	! Shorten lines to maximum length of 132 characters
233	!
234	! 2766 2018-01-22 17:17:47Z kanani
235	! Removed preprocessor directive __chem
236	!
237	! 2756 2018-01-16 18:11:14Z suehring
238	! Fill values in 3D output introduced.
239	!
240	! 2718 2018-01-02 08:49:38Z maronga
241	! Initial revision
242	!
243	!
244	!
245	!
246	! Authors:
247	! --------
248	! @author Renate Forkel
249	! @author Farah Kanani-Suehring
250	! @author Klaus Ketelsen
251	! @author Basit Khan
252	! @author Sabine Banzhaf
253	!
254	!
255	!------------------------------------------------------------------------------!
256	! Description:
257	! ------------
258	!> Chemistry model for PALM-4U
259	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
260	!> allowed to use the chemistry model in a precursor run and additionally
261	!> not using it in a main run
262	!> @todo Update/clean-up todo list! (FK)
263	!> @todo Set proper fill values (/= 0) for chem output arrays! (FK)
264	!> @todo Add routine chem_check_parameters, add checks for inconsistent or
265	!> unallowed parameter settings.
266	!> CALL of chem_check_parameters from check_parameters. (FK)
267	!> @todo Make routine chem_header available, CALL from header.f90
268	!> (see e.g. how it is done in routine lsm_header in
269	!> land_surface_model_mod.f90). chem_header should include all setup
270	!> info about chemistry parameter settings. (FK)
271	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
272	!> @todo Separate boundary conditions for each chem spcs to be implemented
273	!> @todo Currently only total concentration are calculated. Resolved, parameterized
274	!> and chemistry fluxes although partially and some completely coded but
275	!> are not operational/activated in this version. bK.
276	!> @todo slight differences in passive scalar and chem spcs when chem reactions
277	!> turned off. Need to be fixed. bK
278	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
279	!> @todo chemistry error messages
280	!> @todo Format this module according to PALM coding standard (see e.g. module
281	!> template under http://palm.muk.uni-hannover.de/mosaik/downloads/8 or
282	!> D3_coding_standard.pdf under https://palm.muk.uni-hannover.de/trac/downloads/16)
283	!
284	!------------------------------------------------------------------------------!
285
286	MODULE chemistry_model_mod
287
288	USE kinds, &
289	ONLY: iwp, wp
290
291	USE indices, &
292	ONLY: nz, nzb, nzt, nysg, nyng, nxlg, nxrg, nys, nyn, nx, nxl, nxr, ny, wall_flags_0
293
294	USE pegrid, &
295	ONLY: myid, threads_per_task
296
297	USE bulk_cloud_model_mod, &
298	ONLY: bulk_cloud_model
299
300	USE control_parameters, &
301	ONLY: bc_lr_cyc, bc_ns_cyc, dt_3d, humidity, initializing_actions, message_string, &
302	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
303	max_pr_user, timestep_scheme, use_prescribed_profile_data, ws_scheme_sca
304
305	USE arrays_3d, &
306	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
307
308	USE chem_gasphase_mod, &
309	ONLY: atol, chem_gasphase_integrate, get_mechanism_name, nkppctrl, nmaxfixsteps, &
310	nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
311
312	USE chem_modules
313
314	USE statistics
315
316	IMPLICIT NONE
317	PRIVATE
318	SAVE
319
320	LOGICAL :: nest_chemistry = .TRUE. !< flag for nesting mode of chemical species, independent on parent or not
321	!
322	!- Define chemical variables
323	TYPE species_def
324	CHARACTER(LEN=15) :: name
325	CHARACTER(LEN=15) :: unit
326	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc
327	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_av
328	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_p
329	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: tconc_m
330	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: cssws_av
331	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: flux_s_cs
332	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: diss_s_cs
333	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: flux_l_cs
334	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: diss_l_cs
335	REAL(kind=wp), ALLOCATABLE, DIMENSION(:) :: conc_pr_init
336	END TYPE species_def
337
338
339	TYPE photols_def
340	CHARACTER(LEN=15) :: name
341	CHARACTER(LEN=15) :: unit
342	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: freq
343	END TYPE photols_def
344
345
346	PUBLIC species_def
347	PUBLIC photols_def
348
349
350	TYPE(species_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: chem_species
351	TYPE(photols_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: phot_frequen
352
353	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1
354	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2
355	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3
356	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av
357	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1
358
359	INTEGER, DIMENSION(nkppctrl) :: icntrl !< Fine tuning kpp
360	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< Fine tuning kpp
361	LOGICAL :: decycle_chem_lr = .FALSE.
362	LOGICAL :: decycle_chem_ns = .FALSE.
363	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
364	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
365	!< Decycling method at horizontal boundaries,
366	!< 1=left, 2=right, 3=south, 4=north
367	!< dirichlet = initial size distribution and
368	!< chemical composition set for the ghost and
369	!< first three layers
370	!< neumann = zero gradient
371
372	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
373	CHARACTER(10), PUBLIC :: photolysis_scheme
374	!< 'constant',
375	!< 'simple' (Simple parameterisation from MCM, Saunders et al., 2003, Atmos. Chem. Phys., 3, 161-180
376	!< 'fastj' (Wild et al., 2000, J. Atmos. Chem., 37, 245-282) STILL NOT IMPLEMENTED
377
378
379	!
380	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
381	!
382	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
383	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
384	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
385	!
386	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
387	INTEGER(iwp) :: ilu_grass = 1
388	INTEGER(iwp) :: ilu_arable = 2
389	INTEGER(iwp) :: ilu_permanent_crops = 3
390	INTEGER(iwp) :: ilu_coniferous_forest = 4
391	INTEGER(iwp) :: ilu_deciduous_forest = 5
392	INTEGER(iwp) :: ilu_water_sea = 6
393	INTEGER(iwp) :: ilu_urban = 7
394	INTEGER(iwp) :: ilu_other = 8
395	INTEGER(iwp) :: ilu_desert = 9
396	INTEGER(iwp) :: ilu_ice = 10
397	INTEGER(iwp) :: ilu_savanna = 11
398	INTEGER(iwp) :: ilu_tropical_forest = 12
399	INTEGER(iwp) :: ilu_water_inland = 13
400	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
401	INTEGER(iwp) :: ilu_semi_natural_veg = 15
402
403	!
404	!-- NH3/SO2 ratio regimes:
405	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
406	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
407	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
408	!
409	!-- Default:
410	INTEGER, PARAMETER :: iratns_default = iratns_low
411	!
412	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
413	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
414	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
415	!
416	!-- Set temperatures per land use for f_temp
417	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
418	12.0, 0.0, -999., 12.0, 8.0/)
419	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
420	26.0, 20.0, -999., 26.0, 24.0 /)
421	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
422	40.0, 35.0, -999., 40.0, 39.0 /)
423	!
424	!-- Set f_min:
425	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: f_min = (/ 0.01, 0.01, 0.01, 0.1, 0.1, -999., -999., 0.01, -999., -999., 0.01, &
426	0.1, -999., 0.01, 0.04/)
427
428	!
429	!-- Set maximal conductance (m/s)
430	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
431	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
432	270., 150., -999., 300., 422./)/41000
433	!
434	!-- Set max, min for vapour pressure deficit vpd
435	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_max = (/1.3, 0.9, 0.9, 0.5, 1.0, -999., -999., 1.3, -999., -999., 1.3, &
436	1.0, -999., 0.9, 2.8/)
437	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_min = (/3.0, 2.8, 2.8, 3.0, 3.25, -999., -999., 3.0, -999., -999., 3.0, &
438	3.25, -999., 2.8, 4.5/)
439
440
441	PUBLIC nest_chemistry
442	PUBLIC nspec
443	PUBLIC nreact
444	PUBLIC nvar
445	PUBLIC spc_names
446	PUBLIC spec_conc_2
447
448	!
449	!-- Interface section
450	INTERFACE chem_3d_data_averaging
451	MODULE PROCEDURE chem_3d_data_averaging
452	END INTERFACE chem_3d_data_averaging
453
454	INTERFACE chem_boundary_conds
455	MODULE PROCEDURE chem_boundary_conds
456	MODULE PROCEDURE chem_boundary_conds_decycle
457	END INTERFACE chem_boundary_conds
458
459	INTERFACE chem_check_data_output
460	MODULE PROCEDURE chem_check_data_output
461	END INTERFACE chem_check_data_output
462
463	INTERFACE chem_data_output_2d
464	MODULE PROCEDURE chem_data_output_2d
465	END INTERFACE chem_data_output_2d
466
467	INTERFACE chem_data_output_3d
468	MODULE PROCEDURE chem_data_output_3d
469	END INTERFACE chem_data_output_3d
470
471	INTERFACE chem_data_output_mask
472	MODULE PROCEDURE chem_data_output_mask
473	END INTERFACE chem_data_output_mask
474
475	INTERFACE chem_check_data_output_pr
476	MODULE PROCEDURE chem_check_data_output_pr
477	END INTERFACE chem_check_data_output_pr
478
479	INTERFACE chem_check_parameters
480	MODULE PROCEDURE chem_check_parameters
481	END INTERFACE chem_check_parameters
482
483	INTERFACE chem_define_netcdf_grid
484	MODULE PROCEDURE chem_define_netcdf_grid
485	END INTERFACE chem_define_netcdf_grid
486
487	INTERFACE chem_header
488	MODULE PROCEDURE chem_header
489	END INTERFACE chem_header
490
491	INTERFACE chem_init_arrays
492	MODULE PROCEDURE chem_init_arrays
493	END INTERFACE chem_init_arrays
494
495	INTERFACE chem_init
496	MODULE PROCEDURE chem_init
497	END INTERFACE chem_init
498
499	INTERFACE chem_init_profiles
500	MODULE PROCEDURE chem_init_profiles
501	END INTERFACE chem_init_profiles
502
503	INTERFACE chem_integrate
504	MODULE PROCEDURE chem_integrate_ij
505	END INTERFACE chem_integrate
506
507	INTERFACE chem_parin
508	MODULE PROCEDURE chem_parin
509	END INTERFACE chem_parin
510
511	INTERFACE chem_prognostic_equations
512	MODULE PROCEDURE chem_prognostic_equations
513	MODULE PROCEDURE chem_prognostic_equations_ij
514	END INTERFACE chem_prognostic_equations
515
516	INTERFACE chem_rrd_local
517	MODULE PROCEDURE chem_rrd_local
518	END INTERFACE chem_rrd_local
519
520	INTERFACE chem_statistics
521	MODULE PROCEDURE chem_statistics
522	END INTERFACE chem_statistics
523
524	INTERFACE chem_swap_timelevel
525	MODULE PROCEDURE chem_swap_timelevel
526	END INTERFACE chem_swap_timelevel
527
528	INTERFACE chem_wrd_local
529	MODULE PROCEDURE chem_wrd_local
530	END INTERFACE chem_wrd_local
531
532	INTERFACE chem_depo
533	MODULE PROCEDURE chem_depo
534	END INTERFACE chem_depo
535
536	INTERFACE drydepos_gas_depac
537	MODULE PROCEDURE drydepos_gas_depac
538	END INTERFACE drydepos_gas_depac
539
540	INTERFACE rc_special
541	MODULE PROCEDURE rc_special
542	END INTERFACE rc_special
543
544	INTERFACE rc_gw
545	MODULE PROCEDURE rc_gw
546	END INTERFACE rc_gw
547
548	INTERFACE rw_so2
549	MODULE PROCEDURE rw_so2
550	END INTERFACE rw_so2
551
552	INTERFACE rw_nh3_sutton
553	MODULE PROCEDURE rw_nh3_sutton
554	END INTERFACE rw_nh3_sutton
555
556	INTERFACE rw_constant
557	MODULE PROCEDURE rw_constant
558	END INTERFACE rw_constant
559
560	INTERFACE rc_gstom
561	MODULE PROCEDURE rc_gstom
562	END INTERFACE rc_gstom
563
564	INTERFACE rc_gstom_emb
565	MODULE PROCEDURE rc_gstom_emb
566	END INTERFACE rc_gstom_emb
567
568	INTERFACE par_dir_diff
569	MODULE PROCEDURE par_dir_diff
570	END INTERFACE par_dir_diff
571
572	INTERFACE rc_get_vpd
573	MODULE PROCEDURE rc_get_vpd
574	END INTERFACE rc_get_vpd
575
576	INTERFACE rc_gsoil_eff
577	MODULE PROCEDURE rc_gsoil_eff
578	END INTERFACE rc_gsoil_eff
579
580	INTERFACE rc_rinc
581	MODULE PROCEDURE rc_rinc
582	END INTERFACE rc_rinc
583
584	INTERFACE rc_rctot
585	MODULE PROCEDURE rc_rctot
586	END INTERFACE rc_rctot
587
588	! INTERFACE rc_comp_point_rc_eff
589	! MODULE PROCEDURE rc_comp_point_rc_eff
590	! END INTERFACE rc_comp_point_rc_eff
591
592	INTERFACE drydepo_aero_zhang_vd
593	MODULE PROCEDURE drydepo_aero_zhang_vd
594	END INTERFACE drydepo_aero_zhang_vd
595
596	INTERFACE get_rb_cell
597	MODULE PROCEDURE get_rb_cell
598	END INTERFACE get_rb_cell
599
600
601
602	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_check_data_output, &
603	chem_check_data_output_pr, chem_check_parameters, &
604	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
605	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
606	chem_init_profiles, chem_integrate, chem_parin, &
607	chem_prognostic_equations, chem_rrd_local, &
608	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo
609
610
611
612	CONTAINS
613
614	!
615	!------------------------------------------------------------------------------!
616	!
617	! Description:
618	! ------------
619	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
620	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
621	!> the allocation is required (in any mode). Attention: If you just specify an
622	!> averaged output quantity in the _p3dr file during restarts the first output
623	!> includes the time between the beginning of the restart run and the first
624	!> output time (not necessarily the whole averaging_interval you have
625	!> specified in your _p3d/_p3dr file )
626	!------------------------------------------------------------------------------!
627
628	SUBROUTINE chem_3d_data_averaging( mode, variable )
629
630	USE control_parameters
631
632	USE indices
633
634	USE kinds
635
636	USE surface_mod, &
637	ONLY: surf_def_h, surf_lsm_h, surf_usm_h
638
639	IMPLICIT NONE
640
641	CHARACTER (LEN=*) :: mode !<
642	CHARACTER (LEN=*) :: variable !<
643
644	LOGICAL :: match_def !< flag indicating natural-type surface
645	LOGICAL :: match_lsm !< flag indicating natural-type surface
646	LOGICAL :: match_usm !< flag indicating urban-type surface
647
648	INTEGER(iwp) :: i !< grid index x direction
649	INTEGER(iwp) :: j !< grid index y direction
650	INTEGER(iwp) :: k !< grid index z direction
651	INTEGER(iwp) :: m !< running index surface type
652	INTEGER(iwp) :: lsp !< running index for chem spcs
653
654	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
655
656	IF ( mode == 'allocate' ) THEN
657	DO lsp = 1, nspec
658	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
659	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
660	chem_species(lsp)%conc_av = 0.0_wp
661	ENDIF
662	ENDDO
663
664	ELSEIF ( mode == 'sum' ) THEN
665
666	DO lsp = 1, nspec
667	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
668	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
669	DO i = nxlg, nxrg
670	DO j = nysg, nyng
671	DO k = nzb, nzt+1
672	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) + &
673	chem_species(lsp)%conc(k,j,i)
674	ENDDO
675	ENDDO
676	ENDDO
677	ELSEIF ( TRIM(variable(4:)) == TRIM('cssws*') ) THEN
678	DO i = nxl, nxr
679	DO j = nys, nyn
680	match_def = surf_def_h(0)%start_index(j,i) <= &
681	surf_def_h(0)%end_index(j,i)
682	match_lsm = surf_lsm_h%start_index(j,i) <= &
683	surf_lsm_h%end_index(j,i)
684	match_usm = surf_usm_h%start_index(j,i) <= &
685	surf_usm_h%end_index(j,i)
686
687	IF ( match_def ) THEN
688	m = surf_def_h(0)%end_index(j,i)
689	chem_species(lsp)%cssws_av(j,i) = &
690	chem_species(lsp)%cssws_av(j,i) + &
691	surf_def_h(0)%cssws(lsp,m)
692	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
693	m = surf_lsm_h%end_index(j,i)
694	chem_species(lsp)%cssws_av(j,i) = &
695	chem_species(lsp)%cssws_av(j,i) + &
696	surf_lsm_h%cssws(lsp,m)
697	ELSEIF ( match_usm ) THEN
698	m = surf_usm_h%end_index(j,i)
699	chem_species(lsp)%cssws_av(j,i) = &
700	chem_species(lsp)%cssws_av(j,i) + &
701	surf_usm_h%cssws(lsp,m)
702	ENDIF
703	ENDDO
704	ENDDO
705	ENDIF
706	ENDDO
707
708	ELSEIF ( mode == 'average' ) THEN
709	DO lsp = 1, nspec
710	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
711	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
712	DO i = nxlg, nxrg
713	DO j = nysg, nyng
714	DO k = nzb, nzt+1
715	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) / REAL( average_count_3d, KIND=wp )
716	ENDDO
717	ENDDO
718	ENDDO
719
720	ELSEIF (TRIM(variable(4:)) == TRIM('cssws*') ) THEN
721	DO i = nxlg, nxrg
722	DO j = nysg, nyng
723	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
724	ENDDO
725	ENDDO
726	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
727	ENDIF
728	ENDDO
729
730	ENDIF
731
732	ENDIF
733
734	END SUBROUTINE chem_3d_data_averaging
735
736	!
737	!------------------------------------------------------------------------------!
738	!
739	! Description:
740	! ------------
741	!> Subroutine to initialize and set all boundary conditions for chemical species
742	!------------------------------------------------------------------------------!
743
744	SUBROUTINE chem_boundary_conds( mode )
745
746	USE control_parameters, &
747	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
748
749	USE indices, &
750	ONLY: nxl, nxr, nzt
751
752	USE arrays_3d, &
753	ONLY: dzu
754
755	USE surface_mod, &
756	ONLY: bc_h
757
758	CHARACTER (len=*), INTENT(IN) :: mode
759	INTEGER(iwp) :: i !< grid index x direction.
760	INTEGER(iwp) :: j !< grid index y direction.
761	INTEGER(iwp) :: k !< grid index z direction.
762	INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing.
763	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
764	INTEGER(iwp) :: m !< running index surface elements.
765	INTEGER(iwp) :: lsp !< running index for chem spcs.
766
767
768	SELECT CASE ( TRIM( mode ) )
769	CASE ( 'init' )
770
771	IF ( bc_cs_b == 'dirichlet' ) THEN
772	ibc_cs_b = 0
773	ELSEIF ( bc_cs_b == 'neumann' ) THEN
774	ibc_cs_b = 1
775	ELSE
776	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
777	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 ) !<
778	ENDIF
779	!
780	!-- Set Integer flags and check for possible erroneous settings for top
781	!-- boundary condition.
782	IF ( bc_cs_t == 'dirichlet' ) THEN
783	ibc_cs_t = 0
784	ELSEIF ( bc_cs_t == 'neumann' ) THEN
785	ibc_cs_t = 1
786	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
787	ibc_cs_t = 2
788	ELSEIF ( bc_cs_t == 'nested' ) THEN
789	ibc_cs_t = 3
790	ELSE
791	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
792	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
793	ENDIF
794
795
796	CASE ( 'set_bc_bottomtop' )
797	!-- Bottom boundary condtions for chemical species
798	DO lsp = 1, nspec
799	IF ( ibc_cs_b == 0 ) THEN
800	DO l = 0, 1
801	!-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e.
802	!-- the chem_species(nspec)%conc_p value at the topography top (k-1)
803	!-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the
804	!-- value at the topography bottom (k+1) is set.
805
806	kb = MERGE( -1, 1, l == 0 )
807	!$OMP PARALLEL DO PRIVATE( i, j, k )
808	DO m = 1, bc_h(l)%ns
809	i = bc_h(l)%i(m)
810	j = bc_h(l)%j(m)
811	k = bc_h(l)%k(m)
812	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i)
813	ENDDO
814	ENDDO
815
816	ELSEIF ( ibc_cs_b == 1 ) THEN
817	!-- in boundary_conds there is som extra loop over m here for passive tracer
818	DO l = 0, 1
819	kb = MERGE( -1, 1, l == 0 )
820	!$OMP PARALLEL DO PRIVATE( i, j, k )
821	DO m = 1, bc_h(l)%ns
822	i = bc_h(l)%i(m)
823	j = bc_h(l)%j(m)
824	k = bc_h(l)%k(m)
825	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i)
826
827	ENDDO
828	ENDDO
829	ENDIF
830	ENDDO ! end lsp loop
831
832	!-- Top boundary conditions for chemical species - Should this not be done for all species?
833	IF ( ibc_cs_t == 0 ) THEN
834	DO lsp = 1, nspec
835	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
836	ENDDO
837	ELSEIF ( ibc_cs_t == 1 ) THEN
838	DO lsp = 1, nspec
839	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
840	ENDDO
841	ELSEIF ( ibc_cs_t == 2 ) THEN
842	DO lsp = 1, nspec
843	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
844	ENDDO
845	ENDIF
846	!
847	CASE ( 'set_bc_lateral' )
848	!-- Lateral boundary conditions for chem species at inflow boundary
849	!-- are automatically set when chem_species concentration is
850	!-- initialized. The initially set value at the inflow boundary is not
851	!-- touched during time integration, hence, this boundary value remains
852	!-- at a constant value, which is the concentration that flows into the
853	!-- domain.
854	!-- Lateral boundary conditions for chem species at outflow boundary
855
856	IF ( bc_radiation_s ) THEN
857	DO lsp = 1, nspec
858	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
859	ENDDO
860	ELSEIF ( bc_radiation_n ) THEN
861	DO lsp = 1, nspec
862	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
863	ENDDO
864	ELSEIF ( bc_radiation_l ) THEN
865	DO lsp = 1, nspec
866	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
867	ENDDO
868	ELSEIF ( bc_radiation_r ) THEN
869	DO lsp = 1, nspec
870	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
871	ENDDO
872	ENDIF
873
874	END SELECT
875
876	END SUBROUTINE chem_boundary_conds
877
878	!
879	!------------------------------------------------------------------------------!
880	! Description:
881	! ------------
882	!> Boundary conditions for prognostic variables in chemistry: decycling in the
883	!> x-direction
884	!-----------------------------------------------------------------------------
885	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
886
887	IMPLICIT NONE
888	INTEGER(iwp) :: boundary !<
889	INTEGER(iwp) :: ee !<
890	INTEGER(iwp) :: copied !<
891	INTEGER(iwp) :: i !<
892	INTEGER(iwp) :: j !<
893	INTEGER(iwp) :: k !<
894	INTEGER(iwp) :: ss !<
895	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
896	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
897	REAL(wp) :: flag !< flag to mask topography grid points
898
899	flag = 0.0_wp
900
901
902	!-- Left and right boundaries
903	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
904
905	DO boundary = 1, 2
906
907	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
908	!
909	!-- Initial profile is copied to ghost and first three layers
910	ss = 1
911	ee = 0
912	IF ( boundary == 1 .AND. nxl == 0 ) THEN
913	ss = nxlg
914	ee = nxl+2
915	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
916	ss = nxr-2
917	ee = nxrg
918	ENDIF
919
920	DO i = ss, ee
921	DO j = nysg, nyng
922	DO k = nzb+1, nzt
923	flag = MERGE( 1.0_wp, 0.0_wp, &
924	BTEST( wall_flags_0(k,j,i), 0 ) )
925	cs_3d(k,j,i) = cs_pr_init(k) * flag
926	ENDDO
927	ENDDO
928	ENDDO
929
930	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
931	!
932	!-- The value at the boundary is copied to the ghost layers to simulate
933	!-- an outlet with zero gradient
934	ss = 1
935	ee = 0
936	IF ( boundary == 1 .AND. nxl == 0 ) THEN
937	ss = nxlg
938	ee = nxl-1
939	copied = nxl
940	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
941	ss = nxr+1
942	ee = nxrg
943	copied = nxr
944	ENDIF
945
946	DO i = ss, ee
947	DO j = nysg, nyng
948	DO k = nzb+1, nzt
949	flag = MERGE( 1.0_wp, 0.0_wp, &
950	BTEST( wall_flags_0(k,j,i), 0 ) )
951	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
952	ENDDO
953	ENDDO
954	ENDDO
955
956	ELSE
957	WRITE(message_string,*) &
958	'unknown decycling method: decycle_method (', &
959	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
960	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
961	1, 2, 0, 6, 0 )
962	ENDIF
963	ENDDO
964	ENDIF
965
966
967	!-- South and north boundaries
968	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
969
970	DO boundary = 3, 4
971
972	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
973	!
974	!-- Initial profile is copied to ghost and first three layers
975	ss = 1
976	ee = 0
977	IF ( boundary == 3 .AND. nys == 0 ) THEN
978	ss = nysg
979	ee = nys+2
980	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
981	ss = nyn-2
982	ee = nyng
983	ENDIF
984
985	DO i = nxlg, nxrg
986	DO j = ss, ee
987	DO k = nzb+1, nzt
988	flag = MERGE( 1.0_wp, 0.0_wp, &
989	BTEST( wall_flags_0(k,j,i), 0 ) )
990	cs_3d(k,j,i) = cs_pr_init(k) * flag
991	ENDDO
992	ENDDO
993	ENDDO
994
995
996	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
997	!
998	!-- The value at the boundary is copied to the ghost layers to simulate
999	!-- an outlet with zero gradient
1000	ss = 1
1001	ee = 0
1002	IF ( boundary == 3 .AND. nys == 0 ) THEN
1003	ss = nysg
1004	ee = nys-1
1005	copied = nys
1006	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1007	ss = nyn+1
1008	ee = nyng
1009	copied = nyn
1010	ENDIF
1011
1012	DO i = nxlg, nxrg
1013	DO j = ss, ee
1014	DO k = nzb+1, nzt
1015	flag = MERGE( 1.0_wp, 0.0_wp, &
1016	BTEST( wall_flags_0(k,j,i), 0 ) )
1017	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1018	ENDDO
1019	ENDDO
1020	ENDDO
1021
1022	ELSE
1023	WRITE(message_string,*) &
1024	'unknown decycling method: decycle_method (', &
1025	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1026	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1027	1, 2, 0, 6, 0 )
1028	ENDIF
1029	ENDDO
1030	ENDIF
1031	END SUBROUTINE chem_boundary_conds_decycle
1032	!
1033	!------------------------------------------------------------------------------!
1034	!
1035	! Description:
1036	! ------------
1037	!> Subroutine for checking data output for chemical species
1038	!------------------------------------------------------------------------------!
1039
1040	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1041
1042
1043	IMPLICIT NONE
1044
1045	CHARACTER (LEN=*) :: unit !<
1046	CHARACTER (LEN=*) :: var !<
1047
1048	INTEGER(iwp) :: i
1049	INTEGER(iwp) :: lsp
1050	INTEGER(iwp) :: ilen
1051	INTEGER(iwp) :: k
1052
1053	CHARACTER(len=16) :: spec_name
1054
1055	!
1056	!-- Next statement is to avoid compiler warnings about unused variables
1057	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1058
1059	unit = 'illegal'
1060
1061	spec_name = TRIM(var(4:)) !< var 1:3 is 'kc_' or 'em_'.
1062
1063	IF ( TRIM(var(1:3)) == 'em_' ) THEN
1064	DO lsp=1,nspec
1065	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1066	unit = 'mol m-2 s-1'
1067	ENDIF
1068	!
1069	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1070	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1071	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1072	IF (spec_name(1:2) == 'PM') THEN
1073	unit = 'kg m-2 s-1'
1074	ENDIF
1075	ENDDO
1076
1077	ELSE
1078
1079	DO lsp=1,nspec
1080	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1081	unit = 'ppm'
1082	ENDIF
1083	!
1084	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1085	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1086	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1087	IF (spec_name(1:2) == 'PM') THEN
1088	unit = 'kg m-3'
1089	ENDIF
1090	ENDDO
1091
1092	DO lsp=1,nphot
1093	IF (TRIM(spec_name) == TRIM(phot_frequen(lsp)%name)) THEN
1094	unit = 'sec-1'
1095	ENDIF
1096	ENDDO
1097	ENDIF
1098
1099
1100	RETURN
1101	END SUBROUTINE chem_check_data_output
1102	!
1103	!------------------------------------------------------------------------------!
1104	!
1105	! Description:
1106	! ------------
1107	!> Subroutine for checking data output of profiles for chemistry model
1108	!------------------------------------------------------------------------------!
1109
1110	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1111
1112	USE arrays_3d
1113	USE control_parameters, &
1114	ONLY: air_chemistry, data_output_pr, message_string
1115	USE indices
1116	USE profil_parameter
1117	USE statistics
1118
1119
1120	IMPLICIT NONE
1121
1122	CHARACTER (LEN=*) :: unit !<
1123	CHARACTER (LEN=*) :: variable !<
1124	CHARACTER (LEN=*) :: dopr_unit
1125	CHARACTER(len=16) :: spec_name
1126
1127	INTEGER(iwp) :: var_count, lsp !<
1128
1129
1130	spec_name = TRIM(variable(4:))
1131
1132	IF ( .NOT. air_chemistry ) THEN
1133	message_string = 'data_output_pr = ' // &
1134	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1135	'lemented for air_chemistry = .FALSE.'
1136	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1137
1138	ELSE
1139	DO lsp = 1, nspec
1140	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1141	cs_pr_count = cs_pr_count+1
1142	cs_pr_index(cs_pr_count) = lsp
1143	dopr_index(var_count) = pr_palm+cs_pr_count
1144	dopr_unit = 'ppm'
1145	IF (spec_name(1:2) == 'PM') THEN
1146	dopr_unit = 'kg m-3'
1147	ENDIF
1148	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1149	unit = dopr_unit
1150	ENDIF
1151	ENDDO
1152	ENDIF
1153
1154	END SUBROUTINE chem_check_data_output_pr
1155
1156	!
1157	!------------------------------------------------------------------------------!
1158	! Description:
1159	! ------------
1160	!> Check parameters routine for chemistry_model_mod
1161	!------------------------------------------------------------------------------!
1162	SUBROUTINE chem_check_parameters
1163
1164	IMPLICIT NONE
1165
1166	LOGICAL :: found
1167	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1168	INTEGER (iwp) :: lsp !< running index for chem spcs.
1169	!
1170	!-- check for chemical reactions status
1171	IF ( chem_gasphase_on ) THEN
1172	message_string = 'Chemical reactions: ON'
1173	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1174	ELSEIF ( .not. (chem_gasphase_on) ) THEN
1175	message_string = 'Chemical reactions: OFF'
1176	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1177	ENDIF
1178
1179	!-- check for chemistry time-step
1180	IF ( call_chem_at_all_substeps ) THEN
1181	message_string = 'Chemistry is calculated at all meteorology time-step'
1182	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1183	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1184	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1185	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1186	ENDIF
1187
1188	!-- check for photolysis scheme
1189	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1190	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1191	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1192	ENDIF
1193
1194	!-- check for decycling of chem species
1195	IF ( (.not. any(decycle_method == 'neumann') ) .AND. (.not. any(decycle_method == 'dirichlet') ) ) THEN
1196	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1197	// 'dirichlet &available for decycling chemical species '
1198	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1199	ENDIF
1200	!-- check for chemical mechanism used
1201	CALL get_mechanism_name
1202	IF (chem_mechanism /= trim(cs_mech) ) THEN
1203	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1204	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1205	ENDIF
1206
1207
1208	!---------------------
1209	!-- chem_check_parameters is called before the array chem_species is allocated!
1210	!-- temporary switch of this part of the check
1211	! RETURN !bK commented
1212	CALL chem_init_internal
1213	!---------------------
1214
1215	!-- check for initial chem species input
1216	lsp_usr = 1
1217	lsp = 1
1218	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1219	found = .FALSE.
1220	DO lsp = 1, nvar
1221	IF ( TRIM(cs_name (lsp_usr)) == TRIM(chem_species(lsp)%name) ) THEN
1222	found = .TRUE.
1223	EXIT
1224	ENDIF
1225	ENDDO
1226	IF ( .not. found ) THEN
1227	message_string = 'Unused/incorrect input for initial surface value: ' // TRIM(cs_name(lsp_usr))
1228	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1229	ENDIF
1230	lsp_usr = lsp_usr + 1
1231	ENDDO
1232
1233	!-- check for surface emission flux chem species
1234
1235	lsp_usr = 1
1236	lsp = 1
1237	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1238	found = .FALSE.
1239	DO lsp = 1, nvar
1240	IF ( TRIM(surface_csflux_name (lsp_usr)) == TRIM(chem_species(lsp)%name) ) THEN
1241	found = .TRUE.
1242	EXIT
1243	ENDIF
1244	ENDDO
1245	IF ( .not. found ) THEN
1246	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1247	// TRIM(surface_csflux_name(lsp_usr))
1248	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1249	ENDIF
1250	lsp_usr = lsp_usr + 1
1251	ENDDO
1252
1253	END SUBROUTINE chem_check_parameters
1254
1255	!
1256	!------------------------------------------------------------------------------!
1257	!
1258	! Description:
1259	! ------------
1260	!> Subroutine defining 2D output variables for chemical species
1261	!> @todo: Remove "mode" from argument list, not used.
1262	!------------------------------------------------------------------------------!
1263
1264	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1265	two_d, nzb_do, nzt_do, fill_value )
1266
1267	USE indices
1268
1269	USE kinds
1270
1271	IMPLICIT NONE
1272
1273	CHARACTER (LEN=*) :: grid !<
1274	CHARACTER (LEN=*) :: mode !<
1275	CHARACTER (LEN=*) :: variable !<
1276	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1277	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1278	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1279	LOGICAL :: found !<
1280	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1281	REAL(wp) :: fill_value
1282	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1283
1284	!
1285	!-- local variables.
1286	CHARACTER(len=16) :: spec_name
1287	INTEGER(iwp) :: lsp
1288	INTEGER(iwp) :: i !< grid index along x-direction
1289	INTEGER(iwp) :: j !< grid index along y-direction
1290	INTEGER(iwp) :: k !< grid index along z-direction
1291	INTEGER(iwp) :: char_len !< length of a character string
1292
1293	!
1294	!-- Next statement is to avoid compiler warnings about unused variables
1295	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1296
1297	found = .FALSE.
1298	char_len = LEN_TRIM(variable)
1299
1300	spec_name = TRIM( variable(4:char_len-3) )
1301
1302	DO lsp=1,nspec
1303	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name) .AND. &
1304	( (variable(char_len-2:) == '_xy') .OR. &
1305	(variable(char_len-2:) == '_xz') .OR. &
1306	(variable(char_len-2:) == '_yz') ) ) THEN
1307	!
1308	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1309	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1310	! TRIM(chem_species(lsp)%name)
1311	IF (av == 0) THEN
1312	DO i = nxl, nxr
1313	DO j = nys, nyn
1314	DO k = nzb_do, nzt_do
1315	local_pf(i,j,k) = MERGE( &
1316	chem_species(lsp)%conc(k,j,i), &
1317	REAL( fill_value, KIND = wp ), &
1318	BTEST( wall_flags_0(k,j,i), 0 ) )
1319
1320
1321	ENDDO
1322	ENDDO
1323	ENDDO
1324
1325	ELSE
1326	DO i = nxl, nxr
1327	DO j = nys, nyn
1328	DO k = nzb_do, nzt_do
1329	local_pf(i,j,k) = MERGE( &
1330	chem_species(lsp)%conc_av(k,j,i), &
1331	REAL( fill_value, KIND = wp ), &
1332	BTEST( wall_flags_0(k,j,i), 0 ) )
1333	ENDDO
1334	ENDDO
1335	ENDDO
1336	ENDIF
1337	grid = 'zu'
1338	found = .TRUE.
1339	ENDIF
1340	ENDDO
1341
1342	RETURN
1343
1344	END SUBROUTINE chem_data_output_2d
1345
1346	!
1347	!------------------------------------------------------------------------------!
1348	!
1349	! Description:
1350	! ------------
1351	!> Subroutine defining 3D output variables for chemical species
1352	!------------------------------------------------------------------------------!
1353
1354	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1355
1356
1357	USE indices
1358
1359	USE kinds
1360
1361	USE surface_mod
1362
1363
1364	IMPLICIT NONE
1365
1366	CHARACTER (LEN=*) :: variable !<
1367	INTEGER(iwp) :: av !<
1368	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1369	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1370
1371	LOGICAL :: found !<
1372
1373	REAL(wp) :: fill_value !<
1374	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1375
1376
1377	!-- local variables
1378	CHARACTER(len=16) :: spec_name
1379	INTEGER(iwp) :: i
1380	INTEGER(iwp) :: j
1381	INTEGER(iwp) :: k
1382	INTEGER(iwp) :: m !< running indices for surfaces
1383	INTEGER(iwp) :: l
1384	INTEGER(iwp) :: lsp !< running index for chem spcs
1385
1386
1387	found = .FALSE.
1388	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1389	RETURN
1390	ENDIF
1391
1392	spec_name = TRIM(variable(4:))
1393
1394	IF ( variable(1:3) == 'em_' ) THEN
1395
1396	local_pf = 0.0_wp
1397
1398	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1399	IF ( TRIM(spec_name) == TRIM(chem_species(lsp)%name) ) THEN
1400	!
1401	!-- no average for now
1402	DO m = 1, surf_usm_h%ns
1403	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1404	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1405	ENDDO
1406	DO m = 1, surf_lsm_h%ns
1407	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1408	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1409	ENDDO
1410	DO l = 0, 3
1411	DO m = 1, surf_usm_v(l)%ns
1412	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1413	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) + surf_usm_v(l)%cssws(lsp,m)
1414	ENDDO
1415	DO m = 1, surf_lsm_v(l)%ns
1416	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1417	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) + surf_lsm_v(l)%cssws(lsp,m)
1418	ENDDO
1419	ENDDO
1420	found = .TRUE.
1421	ENDIF
1422	ENDDO
1423	ELSE
1424	DO lsp=1,nspec
1425	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1426	!
1427	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1428	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1429	! TRIM(chem_species(lsp)%name)
1430	IF (av == 0) THEN
1431	DO i = nxl, nxr
1432	DO j = nys, nyn
1433	DO k = nzb_do, nzt_do
1434	local_pf(i,j,k) = MERGE( &
1435	chem_species(lsp)%conc(k,j,i), &
1436	REAL( fill_value, KIND = wp ), &
1437	BTEST( wall_flags_0(k,j,i), 0 ) )
1438	ENDDO
1439	ENDDO
1440	ENDDO
1441
1442	ELSE
1443	DO i = nxl, nxr
1444	DO j = nys, nyn
1445	DO k = nzb_do, nzt_do
1446	local_pf(i,j,k) = MERGE( &
1447	chem_species(lsp)%conc_av(k,j,i),&
1448	REAL( fill_value, KIND = wp ), &
1449	BTEST( wall_flags_0(k,j,i), 0 ) )
1450	ENDDO
1451	ENDDO
1452	ENDDO
1453	ENDIF
1454	found = .TRUE.
1455	ENDIF
1456	ENDDO
1457	ENDIF
1458
1459	RETURN
1460
1461	END SUBROUTINE chem_data_output_3d
1462	!
1463	!------------------------------------------------------------------------------!
1464	!
1465	! Description:
1466	! ------------
1467	!> Subroutine defining mask output variables for chemical species
1468	!------------------------------------------------------------------------------!
1469
1470	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf )
1471
1472	USE control_parameters
1473	USE indices
1474	USE kinds
1475	USE surface_mod, &
1476	ONLY: get_topography_top_index_ji
1477
1478	IMPLICIT NONE
1479
1480	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1481
1482	CHARACTER (LEN=*):: variable !<
1483	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1484	LOGICAL :: found !<
1485	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1486	local_pf !<
1487
1488
1489	!-- local variables.
1490	CHARACTER(len=16) :: spec_name
1491	INTEGER(iwp) :: lsp
1492	INTEGER(iwp) :: i !< grid index along x-direction
1493	INTEGER(iwp) :: j !< grid index along y-direction
1494	INTEGER(iwp) :: k !< grid index along z-direction
1495	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1496
1497	found = .TRUE.
1498	grid = 's'
1499
1500	spec_name = TRIM( variable(4:) )
1501
1502	DO lsp=1,nspec
1503	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name) ) THEN
1504	!
1505	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1506	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1507	! TRIM(chem_species(lsp)%name)
1508	IF (av == 0) THEN
1509	IF ( .NOT. mask_surface(mid) ) THEN
1510
1511	DO i = 1, mask_size_l(mid,1)
1512	DO j = 1, mask_size_l(mid,2)
1513	DO k = 1, mask_size(mid,3)
1514	local_pf(i,j,k) = chem_species(lsp)%conc( &
1515	mask_k(mid,k), &
1516	mask_j(mid,j), &
1517	mask_i(mid,i) )
1518	ENDDO
1519	ENDDO
1520	ENDDO
1521
1522	ELSE
1523	!
1524	!-- Terrain-following masked output
1525	DO i = 1, mask_size_l(mid,1)
1526	DO j = 1, mask_size_l(mid,2)
1527	!
1528	!-- Get k index of highest horizontal surface
1529	topo_top_ind = get_topography_top_index_ji( &
1530	mask_j(mid,j), &
1531	mask_i(mid,i), &
1532	grid )
1533	!
1534	!-- Save output array
1535	DO k = 1, mask_size_l(mid,3)
1536	local_pf(i,j,k) = chem_species(lsp)%conc( &
1537	MIN( topo_top_ind+mask_k(mid,k), &
1538	nzt+1 ), &
1539	mask_j(mid,j), &
1540	mask_i(mid,i) )
1541	ENDDO
1542	ENDDO
1543	ENDDO
1544
1545	ENDIF
1546	ELSE
1547	IF ( .NOT. mask_surface(mid) ) THEN
1548
1549	DO i = 1, mask_size_l(mid,1)
1550	DO j = 1, mask_size_l(mid,2)
1551	DO k = 1, mask_size_l(mid,3)
1552	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1553	mask_k(mid,k), &
1554	mask_j(mid,j), &
1555	mask_i(mid,i) )
1556	ENDDO
1557	ENDDO
1558	ENDDO
1559
1560	ELSE
1561	!
1562	!-- Terrain-following masked output
1563	DO i = 1, mask_size_l(mid,1)
1564	DO j = 1, mask_size_l(mid,2)
1565	!
1566	!-- Get k index of highest horizontal surface
1567	topo_top_ind = get_topography_top_index_ji( &
1568	mask_j(mid,j), &
1569	mask_i(mid,i), &
1570	grid )
1571	!
1572	!-- Save output array
1573	DO k = 1, mask_size_l(mid,3)
1574	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1575	MIN( topo_top_ind+mask_k(mid,k), &
1576	nzt+1 ), &
1577	mask_j(mid,j), &
1578	mask_i(mid,i) )
1579	ENDDO
1580	ENDDO
1581	ENDDO
1582
1583	ENDIF
1584
1585
1586	ENDIF
1587	found = .FALSE.
1588	ENDIF
1589	ENDDO
1590
1591	RETURN
1592
1593	END SUBROUTINE chem_data_output_mask
1594
1595	!
1596	!------------------------------------------------------------------------------!
1597	!
1598	! Description:
1599	! ------------
1600	!> Subroutine defining appropriate grid for netcdf variables.
1601	!> It is called out from subroutine netcdf.
1602	!------------------------------------------------------------------------------!
1603	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1604
1605	IMPLICIT NONE
1606
1607	CHARACTER (LEN=*), INTENT(IN) :: var !<
1608	LOGICAL, INTENT(OUT) :: found !<
1609	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1610	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1611	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1612
1613	found = .TRUE.
1614
1615	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1616	grid_x = 'x'
1617	grid_y = 'y'
1618	grid_z = 'zu'
1619	ELSE
1620	found = .FALSE.
1621	grid_x = 'none'
1622	grid_y = 'none'
1623	grid_z = 'none'
1624	ENDIF
1625
1626
1627	END SUBROUTINE chem_define_netcdf_grid
1628	!
1629	!------------------------------------------------------------------------------!
1630	!
1631	! Description:
1632	! ------------
1633	!> Subroutine defining header output for chemistry model
1634	!------------------------------------------------------------------------------!
1635	SUBROUTINE chem_header( io )
1636
1637	IMPLICIT NONE
1638
1639	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1640	INTEGER(iwp) :: lsp !< running index for chem spcs
1641	INTEGER(iwp) :: cs_fixed
1642	CHARACTER (LEN=80) :: docsflux_chr
1643	CHARACTER (LEN=80) :: docsinit_chr
1644	!
1645	! Get name of chemical mechanism from chem_gasphase_mod
1646	CALL get_mechanism_name
1647
1648	!-- Write chemistry model header
1649	WRITE( io, 1 )
1650
1651	!-- Gasphase reaction status
1652	IF ( chem_gasphase_on ) THEN
1653	WRITE( io, 2 )
1654	ELSE
1655	WRITE( io, 3 )
1656	ENDIF
1657
1658	!
1659	!-- Chemistry time-step
1660	WRITE ( io, 4 ) cs_time_step
1661
1662	!-- Emission mode info
1663	IF ( mode_emis == "DEFAULT" ) THEN
1664	WRITE( io, 5 )
1665	ELSEIF ( mode_emis == "PARAMETERIZED" ) THEN
1666	WRITE( io, 6 )
1667	ELSEIF ( mode_emis == "PRE-PROCESSED" ) THEN
1668	WRITE( io, 7 )
1669	ENDIF
1670
1671	!-- Photolysis scheme info
1672	IF ( photolysis_scheme == "simple" ) THEN
1673	WRITE( io, 8 )
1674	ELSEIF (photolysis_scheme == "constant" ) THEN
1675	WRITE( io, 9 )
1676	ENDIF
1677
1678	!-- Emission flux info
1679	lsp = 1
1680	docsflux_chr ='Chemical species for surface emission flux: '
1681	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1682	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1683	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1684	WRITE ( io, 10 ) docsflux_chr
1685	docsflux_chr = ' '
1686	ENDIF
1687	lsp = lsp + 1
1688	ENDDO
1689
1690	IF ( docsflux_chr /= '' ) THEN
1691	WRITE ( io, 10 ) docsflux_chr
1692	ENDIF
1693
1694
1695	!-- initializatoin of Surface and profile chemical species
1696
1697	lsp = 1
1698	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1699	DO WHILE ( cs_name(lsp) /= 'novalue' )
1700	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1701	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1702	WRITE ( io, 11 ) docsinit_chr
1703	docsinit_chr = ' '
1704	ENDIF
1705	lsp = lsp + 1
1706	ENDDO
1707
1708	IF ( docsinit_chr /= '' ) THEN
1709	WRITE ( io, 11 ) docsinit_chr
1710	ENDIF
1711
1712	!-- number of variable and fix chemical species and number of reactions
1713	cs_fixed = nspec - nvar
1714
1715	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1716	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1717	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1718	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1719
1720
1721	1 FORMAT (//' Chemistry model information:'/ &
1722	' ----------------------------'/)
1723	2 FORMAT (' --> Chemical reactions are turned on')
1724	3 FORMAT (' --> Chemical reactions are turned off')
1725	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1726	5 FORMAT (' --> Emission mode = DEFAULT ')
1727	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1728	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1729	8 FORMAT (' --> Photolysis scheme used = simple ')
1730	9 FORMAT (' --> Photolysis scheme used = constant ')
1731	10 FORMAT (/' ',A)
1732	11 FORMAT (/' ',A)
1733	!
1734	!
1735	END SUBROUTINE chem_header
1736
1737	!
1738	!------------------------------------------------------------------------------!
1739	!
1740	! Description:
1741	! ------------
1742	!> Subroutine initializating chemistry_model_mod specific arrays
1743	!------------------------------------------------------------------------------!
1744	SUBROUTINE chem_init_arrays
1745
1746	!-- Please use this place to allocate required arrays
1747
1748	END SUBROUTINE chem_init_arrays
1749
1750	!
1751	!------------------------------------------------------------------------------!
1752	!
1753	! Description:
1754	! ------------
1755	!> Subroutine initializating chemistry_model_mod
1756	!------------------------------------------------------------------------------!
1757	SUBROUTINE chem_init
1758
1759	USE chem_emissions_mod, &
1760	ONLY: chem_emissions_init
1761
1762	USE netcdf_data_input_mod, &
1763	ONLY: init_3d
1764
1765	IMPLICIT NONE
1766
1767	INTEGER(iwp) :: i !< running index x dimension
1768	INTEGER(iwp) :: j !< running index y dimension
1769	INTEGER(iwp) :: n !< running index for chemical species
1770
1771	!
1772	!-- Next statement is to avoid compiler warning about unused variables
1773	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1774	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1775	ilu_urban ) == 0 ) CONTINUE
1776
1777
1778
1779	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1780	!
1781	!-- Chemistry variables will be initialized if availabe from dynamic
1782	!-- input file. Note, it is possible to initialize only part of the chemistry
1783	!-- variables from dynamic input.
1784	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1785	DO n = 1, nspec
1786	IF ( init_3d%from_file_chem(n) ) THEN
1787	DO i = nxlg, nxrg
1788	DO j = nysg, nyng
1789	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1790	ENDDO
1791	ENDDO
1792	ENDIF
1793	ENDDO
1794	ENDIF
1795
1796
1797	END SUBROUTINE chem_init
1798
1799	!
1800	!------------------------------------------------------------------------------!
1801	!
1802	! Description:
1803	! ------------
1804	!> Subroutine initializating chemistry_model_mod
1805	!> internal workaround for chem_species dependency in chem_check_parameters
1806	!------------------------------------------------------------------------------!
1807	SUBROUTINE chem_init_internal
1808
1809	USE pegrid
1810
1811	USE netcdf_data_input_mod, &
1812	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1813	netcdf_data_input_chemistry_data
1814
1815	IMPLICIT NONE
1816
1817	!
1818	!-- Local variables
1819	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1820	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1821	INTEGER(iwp) :: lsp !< running index for chem spcs
1822	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1823
1824	IF ( emissions_anthropogenic ) THEN
1825	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1826	ENDIF
1827	!
1828	!-- Allocate memory for chemical species
1829	ALLOCATE( chem_species(nspec) )
1830	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1831	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1832	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1833	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1834	ALLOCATE( phot_frequen(nphot) )
1835	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1836	ALLOCATE( bc_cs_t_val(nspec) )
1837	!
1838	!-- Initialize arrays
1839	spec_conc_1 (:,:,:,:) = 0.0_wp
1840	spec_conc_2 (:,:,:,:) = 0.0_wp
1841	spec_conc_3 (:,:,:,:) = 0.0_wp
1842	spec_conc_av(:,:,:,:) = 0.0_wp
1843
1844
1845	DO lsp = 1, nspec
1846	chem_species(lsp)%name = spc_names(lsp)
1847
1848	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1849	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1850	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1851	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1852
1853	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1854	chem_species(lsp)%cssws_av = 0.0_wp
1855	!
1856	!-- The following block can be useful when emission module is not applied. &
1857	!-- if emission module is applied the following block will be overwritten.
1858	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1859	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1860	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1861	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1862	chem_species(lsp)%flux_s_cs = 0.0_wp
1863	chem_species(lsp)%flux_l_cs = 0.0_wp
1864	chem_species(lsp)%diss_s_cs = 0.0_wp
1865	chem_species(lsp)%diss_l_cs = 0.0_wp
1866	!
1867	!-- Allocate memory for initial concentration profiles
1868	!-- (concentration values come from namelist)
1869	!-- (@todo (FK): Because of this, chem_init is called in palm before
1870	!-- check_parameters, since conc_pr_init is used there.
1871	!-- We have to find another solution since chem_init should
1872	!-- eventually be called from init_3d_model!!)
1873	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1874	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1875
1876	ENDDO
1877
1878	!
1879	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1880	!-- and cs_heights in the namelist &chemistry_parameters
1881	CALL chem_init_profiles
1882	!
1883	!-- In case there is dynamic input file, create a list of names for chemistry
1884	!-- initial input files. Also, initialize array that indicates whether the
1885	!-- respective variable is on file or not.
1886	IF ( input_pids_dynamic ) THEN
1887	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1888	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1889	init_3d%from_file_chem(:) = .FALSE.
1890
1891	DO lsp = 1, nspec
1892	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1893	ENDDO
1894	ENDIF
1895
1896
1897
1898	!
1899	!-- Initialize model variables
1900	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1901	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1902
1903
1904	!-- First model run of a possible job queue.
1905	!-- Initial profiles of the variables must be computed.
1906	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1907	CALL location_message( 'initializing with 1D chemistry model profiles', .FALSE. )
1908	!
1909	!-- Transfer initial profiles to the arrays of the 3D model
1910	DO lsp = 1, nspec
1911	DO i = nxlg, nxrg
1912	DO j = nysg, nyng
1913	DO lpr_lev = 1, nz + 1
1914	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1915	ENDDO
1916	ENDDO
1917	ENDDO
1918	ENDDO
1919
1920	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1921	THEN
1922	CALL location_message( 'initializing with constant chemistry profiles', .FALSE. )
1923
1924	DO lsp = 1, nspec
1925	DO i = nxlg, nxrg
1926	DO j = nysg, nyng
1927	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
1928	ENDDO
1929	ENDDO
1930	ENDDO
1931
1932	ENDIF
1933
1934	!
1935	!-- If required, change the surface chem spcs at the start of the 3D run
1936	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
1937	DO lsp = 1, nspec
1938	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
1939	cs_surface_initial_change(lsp)
1940	ENDDO
1941	ENDIF
1942	!
1943	!-- Initiale old and new time levels.
1944	DO lsp = 1, nvar
1945	chem_species(lsp)%tconc_m = 0.0_wp
1946	chem_species(lsp)%conc_p = chem_species(lsp)%conc
1947	ENDDO
1948
1949	ENDIF
1950
1951
1952
1953	!--- new code add above this line
1954	DO lsp = 1, nphot
1955	phot_frequen(lsp)%name = phot_names(lsp)
1956	!
1957	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1958	! IF( myid == 0 ) THEN
1959	! WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM(phot_names(lsp))
1960	! ENDIF
1961	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
1962	ENDDO
1963
1964	! CALL photolysis_init ! probably also required for restart
1965
1966	RETURN
1967
1968	END SUBROUTINE chem_init_internal
1969
1970	!
1971	!------------------------------------------------------------------------------!
1972	!
1973	! Description:
1974	! ------------
1975	!> Subroutine defining initial vertical profiles of chemical species (given by
1976	!> namelist parameters chem_profiles and chem_heights) --> which should work
1977	!> analogue to parameters u_profile, v_profile and uv_heights)
1978	!------------------------------------------------------------------------------!
1979	SUBROUTINE chem_init_profiles !< SUBROUTINE is called from chem_init in case of
1980	!< TRIM( initializing_actions ) /= 'read_restart_data'
1981	!< We still need to see what has to be done in case of restart run
1982	USE chem_modules
1983
1984	IMPLICIT NONE
1985
1986	!-- Local variables
1987	INTEGER :: lsp !< running index for number of species in derived data type species_def
1988	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
1989	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
1990	INTEGER :: npr_lev !< the next available profile lev
1991
1992	!-----------------
1993	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
1994	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
1995	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
1996	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
1997	!-- "cs_surface".
1998	!
1999	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2000	lsp_usr = 1
2001	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2002	DO lsp = 1, nspec !
2003	!-- create initial profile (conc_pr_init) for each chemical species
2004	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2005	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2006	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2007	DO lpr_lev = 0, nzt+1
2008	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2009	ENDDO
2010	ELSE
2011	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2012	message_string = 'The surface value of cs_heights must be 0.0'
2013	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2014	ENDIF
2015
2016	use_prescribed_profile_data = .TRUE.
2017
2018	npr_lev = 1
2019	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2020	DO lpr_lev = 1, nz+1
2021	IF ( npr_lev < 100 ) THEN
2022	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2023	npr_lev = npr_lev + 1
2024	IF ( npr_lev == 100 ) THEN
2025	message_string = 'number of chem spcs exceeding the limit'
2026	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2027	EXIT
2028	ENDIF
2029	ENDDO
2030	ENDIF
2031	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr, npr_lev + 1) /= 9999999.9_wp ) THEN
2032	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2033	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2034	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2035	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2036	ELSE
2037	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2038	ENDIF
2039	ENDDO
2040	ENDIF
2041	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2042	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2043	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2044	ENDIF
2045	ENDDO
2046	lsp_usr = lsp_usr + 1
2047	ENDDO
2048	ENDIF
2049
2050	END SUBROUTINE chem_init_profiles
2051	!
2052	!------------------------------------------------------------------------------!
2053	!
2054	! Description:
2055	! ------------
2056	!> Subroutine to integrate chemical species in the given chemical mechanism
2057	!------------------------------------------------------------------------------!
2058
2059	SUBROUTINE chem_integrate_ij( i, j )
2060
2061	USE statistics, &
2062	ONLY: weight_pres
2063
2064	USE control_parameters, &
2065	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2066
2067	IMPLICIT NONE
2068
2069	INTEGER,INTENT(IN) :: i
2070	INTEGER,INTENT(IN) :: j
2071
2072	!-- local variables
2073	INTEGER(iwp) :: lsp !< running index for chem spcs.
2074	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2075	INTEGER, DIMENSION(20) :: istatus
2076	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2077	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2078	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2079	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2080	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2081	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2082	!< molecules cm^{-3} and ppm
2083
2084	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2085	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2086
2087	REAL(wp) :: conv !< conversion factor
2088	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2089	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2090	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2091	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2092	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2093	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2094	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2095	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2096
2097	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2098
2099
2100	REAL(kind=wp) :: dt_chem
2101
2102	!
2103	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2104	IF (chem_gasphase_on) THEN
2105	nacc = 0
2106	nrej = 0
2107
2108	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2109	!
2110	!-- ppm to molecules/cm**3
2111	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp * hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2112	conv = ppm2fr * xna / vmolcm
2113	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2114	tmp_fact_i = 1.0_wp/tmp_fact
2115
2116	IF ( humidity ) THEN
2117	IF ( bulk_cloud_model ) THEN
2118	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2119	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2120	ELSE
2121	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2122	ENDIF
2123	ELSE
2124	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2125	ENDIF
2126
2127	DO lsp = 1,nspec
2128	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2129	ENDDO
2130
2131	DO lph = 1,nphot
2132	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2133	ENDDO
2134	!
2135	!-- todo: remove (kanani)
2136	! IF(myid == 0 .AND. chem_debug0 ) THEN
2137	! IF (i == 10 .AND. j == 10) WRITE(0,*) 'begin chemics step ',dt_3d
2138	! ENDIF
2139
2140	!-- Compute length of time step
2141	IF ( call_chem_at_all_substeps ) THEN
2142	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2143	ELSE
2144	dt_chem = dt_3d
2145	ENDIF
2146
2147	cs_time_step = dt_chem
2148
2149	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2150	IF( time_since_reference_point <= 2*dt_3d) THEN
2151	rcntrl_local = 0
2152	ELSE
2153	rcntrl_local = rcntrl
2154	ENDIF
2155	ELSE
2156	rcntrl_local = 0
2157	END IF
2158
2159	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2160	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2161
2162	DO lsp = 1,nspec
2163	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2164	ENDDO
2165
2166
2167	ENDIF
2168
2169	RETURN
2170	END SUBROUTINE chem_integrate_ij
2171	!
2172	!------------------------------------------------------------------------------!
2173	!
2174	! Description:
2175	! ------------
2176	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2177	!------------------------------------------------------------------------------!
2178	SUBROUTINE chem_parin
2179
2180	USE chem_modules
2181	USE control_parameters
2182
2183	USE kinds
2184	USE pegrid
2185	USE statistics
2186
2187	IMPLICIT NONE
2188
2189	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2190
2191	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2192	INTEGER(iwp) :: i !<
2193	INTEGER(iwp) :: max_pr_cs_tmp !<
2194
2195
2196	NAMELIST /chemistry_parameters/ bc_cs_b, &
2197	bc_cs_t, &
2198	call_chem_at_all_substeps, &
2199	chem_debug0, &
2200	chem_debug1, &
2201	chem_debug2, &
2202	chem_gasphase_on, &
2203	chem_mechanism, &
2204	cs_heights, &
2205	cs_name, &
2206	cs_profile, &
2207	cs_surface, &
2208	cs_surface_initial_change, &
2209	cs_vertical_gradient_level, &
2210	daytype_mdh, &
2211	decycle_chem_lr, &
2212	decycle_chem_ns, &
2213	decycle_method, &
2214	deposition_dry, &
2215	emissions_anthropogenic &
2216	emiss_factor_main, &
2217	emiss_factor_side, &
2218	icntrl, &
2219	main_street_id, &
2220	max_street_id, &
2221	mode_emis, &
2222	my_steps, &
2223	nest_chemistry, &
2224	rcntrl, &
2225	side_street_id, &
2226	photolysis_scheme, &
2227	wall_csflux, &
2228	cs_vertical_gradient, &
2229	top_csflux, &
2230	surface_csflux, &
2231	surface_csflux_name, &
2232	time_fac_type,
2233
2234	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2235	!-- so this way we could prescribe a specific flux value for each species
2236	!> chemistry_parameters for initial profiles
2237	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2238	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2239	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2240	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2241	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2242	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2243
2244	!
2245	!-- Read chem namelist
2246
2247	CHARACTER(LEN=8) :: solver_type
2248
2249	icntrl = 0
2250	rcntrl = 0.0_wp
2251	my_steps = 0.0_wp
2252	photolysis_scheme = 'simple'
2253	atol = 1.0_wp
2254	rtol = 0.01_wp
2255	!
2256	!-- Try to find chemistry package
2257	REWIND ( 11 )
2258	line = ' '
2259	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2260	READ ( 11, '(A)', END=20 ) line
2261	ENDDO
2262	BACKSPACE ( 11 )
2263	!
2264	!-- Read chemistry namelist
2265	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2266	!
2267	!-- Enable chemistry model
2268	air_chemistry = .TRUE.
2269	GOTO 20
2270
2271	10 BACKSPACE( 11 )
2272	READ( 11 , '(A)') line
2273	CALL parin_fail_message( 'chemistry_parameters', line )
2274
2275	20 CONTINUE
2276
2277	!
2278	!-- check for emission mode for chem species
2279	IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2280	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2281	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2282	ENDIF
2283
2284	t_steps = my_steps
2285
2286	!-- Determine the number of user-defined profiles and append them to the
2287	!-- standard data output (data_output_pr)
2288	max_pr_cs_tmp = 0
2289	i = 1
2290
2291	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2292	IF ( TRIM( data_output_pr(i)(1:3)) == 'kc_' ) THEN
2293	max_pr_cs_tmp = max_pr_cs_tmp+1
2294	ENDIF
2295	i = i +1
2296	ENDDO
2297
2298	IF ( max_pr_cs_tmp > 0 ) THEN
2299	cs_pr_namelist_found = .TRUE.
2300	max_pr_cs = max_pr_cs_tmp
2301	ENDIF
2302
2303	! Set Solver Type
2304	IF(icntrl(3) == 0) THEN
2305	solver_type = 'rodas3' !Default
2306	ELSE IF(icntrl(3) == 1) THEN
2307	solver_type = 'ros2'
2308	ELSE IF(icntrl(3) == 2) THEN
2309	solver_type = 'ros3'
2310	ELSE IF(icntrl(3) == 3) THEN
2311	solver_type = 'ro4'
2312	ELSE IF(icntrl(3) == 4) THEN
2313	solver_type = 'rodas3'
2314	ELSE IF(icntrl(3) == 5) THEN
2315	solver_type = 'rodas4'
2316	ELSE IF(icntrl(3) == 6) THEN
2317	solver_type = 'Rang3'
2318	ELSE
2319	message_string = 'illegal solver type'
2320	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2321	END IF
2322
2323	!
2324	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2325	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM(solver_type)
2326	!kk Has to be changed to right calling sequence
2327	!kk CALL location_message( TRIM(text), .FALSE. )
2328	! IF(myid == 0) THEN
2329	! write(9,*) ' '
2330	! write(9,*) 'kpp setup '
2331	! write(9,*) ' '
2332	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM(solver_type)
2333	! write(9,*) ' '
2334	! write(9,*) ' Hstart = ',rcntrl(3)
2335	! write(9,*) ' FacMin = ',rcntrl(4)
2336	! write(9,*) ' FacMax = ',rcntrl(5)
2337	! write(9,*) ' '
2338	! IF(vl_dim > 1) THEN
2339	! write(9,*) ' Vector mode vektor length = ',vl_dim
2340	! ELSE
2341	! write(9,*) ' Scalar mode'
2342	! ENDIF
2343	! write(9,*) ' '
2344	! END IF
2345
2346	RETURN
2347
2348	END SUBROUTINE chem_parin
2349
2350	!
2351	!------------------------------------------------------------------------------!
2352	!
2353	! Description:
2354	! ------------
2355	!> Subroutine calculating prognostic equations for chemical species
2356	!> (vector-optimized).
2357	!> Routine is called separately for each chemical species over a loop from
2358	!> prognostic_equations.
2359	!------------------------------------------------------------------------------!
2360	SUBROUTINE chem_prognostic_equations( cs_scalar_p, cs_scalar, tcs_scalar_m, &
2361	pr_init_cs, ilsp )
2362
2363	USE advec_s_pw_mod, &
2364	ONLY: advec_s_pw
2365	USE advec_s_up_mod, &
2366	ONLY: advec_s_up
2367	USE advec_ws, &
2368	ONLY: advec_s_ws
2369	USE diffusion_s_mod, &
2370	ONLY: diffusion_s
2371	USE indices, &
2372	ONLY: nxl, nxr, nyn, nys, wall_flags_0
2373	USE pegrid
2374	USE surface_mod, &
2375	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, &
2376	surf_usm_v
2377
2378	IMPLICIT NONE
2379
2380	INTEGER :: i !< running index
2381	INTEGER :: j !< running index
2382	INTEGER :: k !< running index
2383
2384	INTEGER(iwp),INTENT(IN) :: ilsp !<
2385
2386	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2387
2388	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar !<
2389	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p !<
2390	REAL(wp), DIMENSION(:,:,:), POINTER :: tcs_scalar_m !<
2391
2392
2393	!
2394	!-- Tendency terms for chemical species
2395	tend = 0.0_wp
2396	!
2397	!-- Advection terms
2398	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2399	IF ( ws_scheme_sca ) THEN
2400	CALL advec_s_ws( cs_scalar, 'kc' )
2401	ELSE
2402	CALL advec_s_pw( cs_scalar )
2403	ENDIF
2404	ELSE
2405	CALL advec_s_up( cs_scalar )
2406	ENDIF
2407	!
2408	!-- Diffusion terms (the last three arguments are zero)
2409	CALL diffusion_s( cs_scalar, &
2410	surf_def_h(0)%cssws(ilsp,:), &
2411	surf_def_h(1)%cssws(ilsp,:), &
2412	surf_def_h(2)%cssws(ilsp,:), &
2413	surf_lsm_h%cssws(ilsp,:), &
2414	surf_usm_h%cssws(ilsp,:), &
2415	surf_def_v(0)%cssws(ilsp,:), &
2416	surf_def_v(1)%cssws(ilsp,:), &
2417	surf_def_v(2)%cssws(ilsp,:), &
2418	surf_def_v(3)%cssws(ilsp,:), &
2419	surf_lsm_v(0)%cssws(ilsp,:), &
2420	surf_lsm_v(1)%cssws(ilsp,:), &
2421	surf_lsm_v(2)%cssws(ilsp,:), &
2422	surf_lsm_v(3)%cssws(ilsp,:), &
2423	surf_usm_v(0)%cssws(ilsp,:), &
2424	surf_usm_v(1)%cssws(ilsp,:), &
2425	surf_usm_v(2)%cssws(ilsp,:), &
2426	surf_usm_v(3)%cssws(ilsp,:) )
2427	!
2428	!-- Prognostic equation for chemical species
2429	DO i = nxl, nxr
2430	DO j = nys, nyn
2431	DO k = nzb+1, nzt
2432	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) &
2433	+ ( dt_3d * &
2434	( tsc(2) * tend(k,j,i) &
2435	+ tsc(3) * tcs_scalar_m(k,j,i) &
2436	) &
2437	- tsc(5) * rdf_sc(k) &
2438	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2439	) &
2440	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2441
2442	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i)
2443	ENDDO
2444	ENDDO
2445	ENDDO
2446	!
2447	!-- Calculate tendencies for the next Runge-Kutta step
2448	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2449	IF ( intermediate_timestep_count == 1 ) THEN
2450	DO i = nxl, nxr
2451	DO j = nys, nyn
2452	DO k = nzb+1, nzt
2453	tcs_scalar_m(k,j,i) = tend(k,j,i)
2454	ENDDO
2455	ENDDO
2456	ENDDO
2457	ELSEIF ( intermediate_timestep_count < &
2458	intermediate_timestep_count_max ) THEN
2459	DO i = nxl, nxr
2460	DO j = nys, nyn
2461	DO k = nzb+1, nzt
2462	tcs_scalar_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2463	+ 5.3125_wp * tcs_scalar_m(k,j,i)
2464	ENDDO
2465	ENDDO
2466	ENDDO
2467	ENDIF
2468	ENDIF
2469
2470	END SUBROUTINE chem_prognostic_equations
2471
2472	!------------------------------------------------------------------------------!
2473	!
2474	! Description:
2475	! ------------
2476	!> Subroutine calculating prognostic equations for chemical species
2477	!> (cache-optimized).
2478	!> Routine is called separately for each chemical species over a loop from
2479	!> prognostic_equations.
2480	!------------------------------------------------------------------------------!
2481	SUBROUTINE chem_prognostic_equations_ij( cs_scalar_p, cs_scalar, tcs_scalar_m, pr_init_cs, &
2482	i, j, i_omp_start, tn, ilsp, flux_s_cs, diss_s_cs, &
2483	flux_l_cs, diss_l_cs )
2484	USE pegrid
2485	USE advec_ws, &
2486	ONLY: advec_s_ws
2487	USE advec_s_pw_mod, &
2488	ONLY: advec_s_pw
2489	USE advec_s_up_mod, &
2490	ONLY: advec_s_up
2491	USE diffusion_s_mod, &
2492	ONLY: diffusion_s
2493	USE indices, &
2494	ONLY: wall_flags_0
2495	USE surface_mod, &
2496	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
2497
2498
2499	IMPLICIT NONE
2500
2501	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p, cs_scalar, tcs_scalar_m
2502
2503	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn, ilsp
2504	REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: flux_s_cs !<
2505	REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: diss_s_cs !<
2506	REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: flux_l_cs !<
2507	REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: diss_l_cs !<
2508	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2509
2510	!
2511	!-- local variables
2512
2513	INTEGER :: k
2514	!
2515	!-- Tendency-terms for chem spcs.
2516	tend(:,j,i) = 0.0_wp
2517	!
2518	!-- Advection terms
2519	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2520	IF ( ws_scheme_sca ) THEN
2521	CALL advec_s_ws( i, j, cs_scalar, 'kc', flux_s_cs, diss_s_cs, &
2522	flux_l_cs, diss_l_cs, i_omp_start, tn )
2523	ELSE
2524	CALL advec_s_pw( i, j, cs_scalar )
2525	ENDIF
2526	ELSE
2527	CALL advec_s_up( i, j, cs_scalar )
2528	ENDIF
2529
2530	!
2531
2532	!-- Diffusion terms (the last three arguments are zero)
2533
2534	CALL diffusion_s( i, j, cs_scalar, &
2535	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2536	surf_def_h(2)%cssws(ilsp,:), &
2537	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2538	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2539	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2540	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2541	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2542	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2543	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2544
2545	!
2546	!-- Prognostic equation for chem spcs
2547	DO k = nzb+1, nzt
2548	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) + ( dt_3d * &
2549	( tsc(2) * tend(k,j,i) + &
2550	tsc(3) * tcs_scalar_m(k,j,i) ) &
2551	- tsc(5) * rdf_sc(k) &
2552	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2553	) &
2554	* MERGE( 1.0_wp, 0.0_wp, &
2555	BTEST( wall_flags_0(k,j,i), 0 ) &
2556	)
2557
2558	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i) !FKS6
2559	ENDDO
2560
2561	!
2562	!-- Calculate tendencies for the next Runge-Kutta step
2563	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2564	IF ( intermediate_timestep_count == 1 ) THEN
2565	DO k = nzb+1, nzt
2566	tcs_scalar_m(k,j,i) = tend(k,j,i)
2567	ENDDO
2568	ELSEIF ( intermediate_timestep_count < &
2569	intermediate_timestep_count_max ) THEN
2570	DO k = nzb+1, nzt
2571	tcs_scalar_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2572	5.3125_wp * tcs_scalar_m(k,j,i)
2573	ENDDO
2574	ENDIF
2575	ENDIF
2576
2577	END SUBROUTINE chem_prognostic_equations_ij
2578
2579	!
2580	!------------------------------------------------------------------------------!
2581	!
2582	! Description:
2583	! ------------
2584	!> Subroutine to read restart data of chemical species
2585	!------------------------------------------------------------------------------!
2586
2587	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2588	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2589	nys_on_file, tmp_3d, found )
2590
2591	USE control_parameters
2592
2593	USE indices
2594
2595	USE pegrid
2596
2597	IMPLICIT NONE
2598
2599	CHARACTER (LEN=20) :: spc_name_av !<
2600
2601	INTEGER(iwp) :: lsp !<
2602	INTEGER(iwp) :: k !<
2603	INTEGER(iwp) :: nxlc !<
2604	INTEGER(iwp) :: nxlf !<
2605	INTEGER(iwp) :: nxl_on_file !<
2606	INTEGER(iwp) :: nxrc !<
2607	INTEGER(iwp) :: nxrf !<
2608	INTEGER(iwp) :: nxr_on_file !<
2609	INTEGER(iwp) :: nync !<
2610	INTEGER(iwp) :: nynf !<
2611	INTEGER(iwp) :: nyn_on_file !<
2612	INTEGER(iwp) :: nysc !<
2613	INTEGER(iwp) :: nysf !<
2614	INTEGER(iwp) :: nys_on_file !<
2615
2616	LOGICAL, INTENT(OUT) :: found
2617
2618	REAL(wp), DIMENSION(nzb:nzt+1,nys_on_file-nbgp:nyn_on_file+nbgp,nxl_on_file-nbgp:nxr_on_file+nbgp) :: tmp_3d !< 3D array to temp store data
2619
2620
2621	found = .FALSE.
2622
2623
2624	IF ( ALLOCATED(chem_species) ) THEN
2625
2626	DO lsp = 1, nspec
2627
2628	!< for time-averaged chemical conc.
2629	spc_name_av = TRIM(chem_species(lsp)%name)//'_av'
2630
2631	IF ( restart_string(1:length) == TRIM(chem_species(lsp)%name) ) &
2632	THEN
2633	!< read data into tmp_3d
2634	IF ( k == 1 ) READ ( 13 ) tmp_3d
2635	!< fill ..%conc in the restart run
2636	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2637	nxlc-nbgp:nxrc+nbgp) = &
2638	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2639	found = .TRUE.
2640	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2641	IF ( k == 1 ) READ ( 13 ) tmp_3d
2642	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2643	nxlc-nbgp:nxrc+nbgp) = &
2644	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2645	found = .TRUE.
2646	ENDIF
2647
2648	ENDDO
2649
2650	ENDIF
2651
2652
2653	END SUBROUTINE chem_rrd_local
2654	!
2655	!-------------------------------------------------------------------------------!
2656	!> Description:
2657	!> Calculation of horizontally averaged profiles
2658	!> This routine is called for every statistic region (sr) defined by the user,
2659	!> but at least for the region "total domain" (sr=0).
2660	!> quantities.
2661	!------------------------------------------------------------------------------!
2662	SUBROUTINE chem_statistics( mode, sr, tn )
2663
2664
2665	USE arrays_3d
2666	USE indices
2667	USE kinds
2668	USE pegrid
2669	USE statistics
2670
2671	IMPLICIT NONE
2672
2673	CHARACTER (LEN=*) :: mode !<
2674
2675	INTEGER(iwp) :: i !< running index on x-axis
2676	INTEGER(iwp) :: j !< running index on y-axis
2677	INTEGER(iwp) :: k !< vertical index counter
2678	INTEGER(iwp) :: sr !< statistical region
2679	INTEGER(iwp) :: tn !< thread number
2680	INTEGER(iwp) :: lpr !< running index chem spcs
2681
2682	IF ( mode == 'profiles' ) THEN
2683	!
2684	!-- Sample on how to calculate horizontally averaged profiles of user-
2685	!-- defined quantities. Each quantity is identified by the index
2686	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2687	!-- user-profile-numbers must also be assigned to the respective strings
2688	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2689	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2690	! wpt), dim-4 = statistical region.
2691
2692	!$OMP DO
2693	DO i = nxl, nxr
2694	DO j = nys, nyn
2695	DO k = nzb, nzt+1
2696	DO lpr = 1, cs_pr_count
2697
2698	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2699	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2700	rmask(j,i,sr) * &
2701	MERGE( 1.0_wp, 0.0_wp, &
2702	BTEST( wall_flags_0(k,j,i), 22 ) )
2703	ENDDO
2704	ENDDO
2705	ENDDO
2706	ENDDO
2707	ELSEIF ( mode == 'time_series' ) THEN
2708	! @todo
2709	ENDIF
2710
2711	END SUBROUTINE chem_statistics
2712
2713	!
2714	!------------------------------------------------------------------------------!
2715	!
2716	! Description:
2717	! ------------
2718	!> Subroutine for swapping of timelevels for chemical species
2719	!> called out from subroutine swap_timelevel
2720	!------------------------------------------------------------------------------!
2721
2722	SUBROUTINE chem_swap_timelevel( level )
2723
2724	IMPLICIT NONE
2725
2726	INTEGER(iwp), INTENT(IN) :: level
2727	!
2728	!-- local variables
2729	INTEGER(iwp) :: lsp
2730
2731
2732	IF ( level == 0 ) THEN
2733	DO lsp=1, nvar
2734	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2735	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2736	ENDDO
2737	ELSE
2738	DO lsp=1, nvar
2739	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2740	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2741	ENDDO
2742	ENDIF
2743
2744	RETURN
2745	END SUBROUTINE chem_swap_timelevel
2746	!
2747	!------------------------------------------------------------------------------!
2748	!
2749	! Description:
2750	! ------------
2751	!> Subroutine to write restart data for chemistry model
2752	!------------------------------------------------------------------------------!
2753	SUBROUTINE chem_wrd_local
2754
2755	IMPLICIT NONE
2756
2757	INTEGER(iwp) :: lsp !<
2758
2759	DO lsp = 1, nspec
2760	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
2761	WRITE ( 14 ) chem_species(lsp)%conc
2762	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
2763	WRITE ( 14 ) chem_species(lsp)%conc_av
2764	ENDDO
2765
2766	END SUBROUTINE chem_wrd_local
2767
2768
2769
2770	!-------------------------------------------------------------------------------!
2771	!
2772	! Description:
2773	! ------------
2774	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
2775	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
2776	!> considered. The deposition of particles is derived following Zhang et al.,
2777	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
2778	!>
2779	!> @TODO: Consider deposition on vertical surfaces
2780	!> @TODO: Consider overlaying horizontal surfaces
2781	!> @TODO: Consider resolved vegetation
2782	!> @TODO: Check error messages
2783	!-------------------------------------------------------------------------------!
2784
2785	SUBROUTINE chem_depo( i, j )
2786
2787	USE control_parameters, &
2788	ONLY: dt_3d, intermediate_timestep_count, latitude
2789
2790	USE arrays_3d, &
2791	ONLY: dzw, rho_air_zw
2792
2793	USE date_and_time_mod, &
2794	ONLY: day_of_year
2795
2796	USE surface_mod, &
2797	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
2798	surf_type, surf_usm_h
2799
2800	USE radiation_model_mod, &
2801	ONLY: zenith
2802
2803
2804
2805	IMPLICIT NONE
2806
2807	INTEGER(iwp), INTENT(IN) :: i
2808	INTEGER(iwp), INTENT(IN) :: j
2809
2810	INTEGER(iwp) :: k !< matching k to surface m at i,j
2811	INTEGER(iwp) :: lsp !< running index for chem spcs.
2812	! INTEGER(iwp) :: lu !< running index for landuse classes
2813	INTEGER(iwp) :: lu_palm !< index of PALM LSM vegetation_type at current surface element
2814	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
2815	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
2816	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
2817	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
2818	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
2819	INTEGER(iwp) :: lu_dep !< matching DEPAC LU to lu_palm
2820	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
2821	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
2822	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
2823	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
2824	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
2825	INTEGER(iwp) :: m !< index for horizontal surfaces
2826
2827	INTEGER(iwp) :: pspec !< running index
2828	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
2829
2830	!
2831	!-- Vegetation !<Match to DEPAC
2832	INTEGER(iwp) :: ind_lu_user = 0 !< --> ERROR
2833	INTEGER(iwp) :: ind_lu_b_soil = 1 !< --> ilu_desert
2834	INTEGER(iwp) :: ind_lu_mixed_crops = 2 !< --> ilu_arable
2835	INTEGER(iwp) :: ind_lu_s_grass = 3 !< --> ilu_grass
2836	INTEGER(iwp) :: ind_lu_ev_needle_trees = 4 !< --> ilu_coniferous_forest
2837	INTEGER(iwp) :: ind_lu_de_needle_trees = 5 !< --> ilu_coniferous_forest
2838	INTEGER(iwp) :: ind_lu_ev_broad_trees = 6 !< --> ilu_tropical_forest
2839	INTEGER(iwp) :: ind_lu_de_broad_trees = 7 !< --> ilu_deciduous_forest
2840	INTEGER(iwp) :: ind_lu_t_grass = 8 !< --> ilu_grass
2841	INTEGER(iwp) :: ind_lu_desert = 9 !< --> ilu_desert
2842	INTEGER(iwp) :: ind_lu_tundra = 10 !< --> ilu_other
2843	INTEGER(iwp) :: ind_lu_irr_crops = 11 !< --> ilu_arable
2844	INTEGER(iwp) :: ind_lu_semidesert = 12 !< --> ilu_other
2845	INTEGER(iwp) :: ind_lu_ice = 13 !< --> ilu_ice
2846	INTEGER(iwp) :: ind_lu_marsh = 14 !< --> ilu_other
2847	INTEGER(iwp) :: ind_lu_ev_shrubs = 15 !< --> ilu_mediterrean_scrub
2848	INTEGER(iwp) :: ind_lu_de_shrubs = 16 !< --> ilu_mediterrean_scrub
2849	INTEGER(iwp) :: ind_lu_mixed_forest = 17 !< --> ilu_coniferous_forest (ave(decid+conif))
2850	INTEGER(iwp) :: ind_lu_intrup_forest = 18 !< --> ilu_other (ave(other+decid))
2851
2852	!
2853	!-- Water
2854	INTEGER(iwp) :: ind_luw_user = 0 !< --> ERROR
2855	INTEGER(iwp) :: ind_luw_lake = 1 !< --> ilu_water_inland
2856	INTEGER(iwp) :: ind_luw_river = 2 !< --> ilu_water_inland
2857	INTEGER(iwp) :: ind_luw_ocean = 3 !< --> ilu_water_sea
2858	INTEGER(iwp) :: ind_luw_pond = 4 !< --> ilu_water_inland
2859	INTEGER(iwp) :: ind_luw_fountain = 5 !< --> ilu_water_inland
2860
2861	!
2862	!-- Pavement
2863	INTEGER(iwp) :: ind_lup_user = 0 !< --> ERROR
2864	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< --> ilu_desert
2865	INTEGER(iwp) :: ind_lup_asph = 2 !< --> ilu_desert
2866	INTEGER(iwp) :: ind_lup_conc = 3 !< --> ilu_desert
2867	INTEGER(iwp) :: ind_lup_sett = 4 !< --> ilu_desert
2868	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< --> ilu_desert
2869	INTEGER(iwp) :: ind_lup_cobblest = 6 !< --> ilu_desert
2870	INTEGER(iwp) :: ind_lup_metal = 7 !< --> ilu_desert
2871	INTEGER(iwp) :: ind_lup_wood = 8 !< --> ilu_desert
2872	INTEGER(iwp) :: ind_lup_gravel = 9 !< --> ilu_desert
2873	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< --> ilu_desert
2874	INTEGER(iwp) :: ind_lup_pebblest = 11 !< --> ilu_desert
2875	INTEGER(iwp) :: ind_lup_woodchips = 12 !< --> ilu_desert
2876	INTEGER(iwp) :: ind_lup_tartan = 13 !< --> ilu_desert
2877	INTEGER(iwp) :: ind_lup_art_turf = 14 !< --> ilu_desert
2878	INTEGER(iwp) :: ind_lup_clay = 15 !< --> ilu_desert
2879
2880
2881	!
2882	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
2883	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
2884	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
2885	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
2886
2887	INTEGER(iwp) :: part_type
2888
2889	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
2890
2891	REAL(wp) :: dt_chem
2892	REAL(wp) :: dh
2893	REAL(wp) :: inv_dh
2894	REAL(wp) :: dt_dh
2895
2896	REAL(wp) :: dens !< density at layer k at i,j
2897	REAL(wp) :: r_aero_lu !< aerodynamic resistance (s/m) at current surface element
2898	REAL(wp) :: ustar_lu !< ustar at current surface element
2899	REAL(wp) :: z0h_lu !< roughness length for heat at current surface element
2900	REAL(wp) :: glrad !< rad_sw_in at current surface element
2901	REAL(wp) :: ppm_to_ugm3 !< conversion factor
2902	REAL(wp) :: relh !< relative humidity at current surface element
2903	REAL(wp) :: lai !< leaf area index at current surface element
2904	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
2905
2906	REAL(wp) :: slinnfac
2907	REAL(wp) :: visc !< Viscosity
2908	REAL(wp) :: vs !< Sedimentation velocity
2909	REAL(wp) :: vd_lu !< deposition velocity (m/s)
2910	REAL(wp) :: Rs !< Sedimentaion resistance (s/m)
2911	REAL(wp) :: Rb !< quasi-laminar boundary layer resistance (s/m)
2912	REAL(wp) :: Rc_tot !< total canopy resistance Rc (s/m)
2913
2914	REAL(wp) :: catm !< gasconc. at i, j, k in ug/m3
2915	REAL(wp) :: diffc !< diffusivity
2916
2917
2918	REAL(wp), DIMENSION(nspec) :: bud_now_lu !< budget for LSM vegetation type at current surface element
2919	REAL(wp), DIMENSION(nspec) :: bud_now_lup !< budget for LSM pavement type at current surface element
2920	REAL(wp), DIMENSION(nspec) :: bud_now_luw !< budget for LSM water type at current surface element
2921	REAL(wp), DIMENSION(nspec) :: bud_now_luu !< budget for USM walls/roofs at current surface element
2922	REAL(wp), DIMENSION(nspec) :: bud_now_lug !< budget for USM green surfaces at current surface element
2923	REAL(wp), DIMENSION(nspec) :: bud_now_lud !< budget for USM windows at current surface element
2924	REAL(wp), DIMENSION(nspec) :: bud_now !< overall budget at current surface element
2925	REAL(wp), DIMENSION(nspec) :: cc !< concentration i,j,k
2926	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3)
2927	!< For now kept to zero for all species!
2928
2929	REAL(wp) :: ttemp !< temperatur at i,j,k
2930	REAL(wp) :: ts !< surface temperatur in degrees celsius
2931	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
2932
2933	!
2934	!-- Particle parameters (PM10 (1), PM25 (2))
2935	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
2936	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
2937	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
2938	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
2939	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
2940	/), (/ 3, 2 /) )
2941
2942
2943	LOGICAL :: match_lsm !< flag indicating natural-type surface
2944	LOGICAL :: match_usm !< flag indicating urban-type surface
2945
2946
2947	!
2948	!-- List of names of possible tracers
2949	CHARACTER(len=*), PARAMETER :: pspecnames(nposp) = (/ &
2950	'NO2 ', & !< NO2
2951	'NO ', & !< NO
2952	'O3 ', & !< O3
2953	'CO ', & !< CO
2954	'form ', & !< FORM
2955	'ald ', & !< ALD
2956	'pan ', & !< PAN
2957	'mgly ', & !< MGLY
2958	'par ', & !< PAR
2959	'ole ', & !< OLE
2960	'eth ', & !< ETH
2961	'tol ', & !< TOL
2962	'cres ', & !< CRES
2963	'xyl ', & !< XYL
2964	'SO4a_f ', & !< SO4a_f
2965	'SO2 ', & !< SO2
2966	'HNO2 ', & !< HNO2
2967	'CH4 ', & !< CH4
2968	'NH3 ', & !< NH3
2969	'NO3 ', & !< NO3
2970	'OH ', & !< OH
2971	'HO2 ', & !< HO2
2972	'N2O5 ', & !< N2O5
2973	'SO4a_c ', & !< SO4a_c
2974	'NH4a_f ', & !< NH4a_f
2975	'NO3a_f ', & !< NO3a_f
2976	'NO3a_c ', & !< NO3a_c
2977	'C2O3 ', & !< C2O3
2978	'XO2 ', & !< XO2
2979	'XO2N ', & !< XO2N
2980	'cro ', & !< CRO
2981	'HNO3 ', & !< HNO3
2982	'H2O2 ', & !< H2O2
2983	'iso ', & !< ISO
2984	'ispd ', & !< ISPD
2985	'to2 ', & !< TO2
2986	'open ', & !< OPEN
2987	'terp ', & !< TERP
2988	'ec_f ', & !< EC_f
2989	'ec_c ', & !< EC_c
2990	'pom_f ', & !< POM_f
2991	'pom_c ', & !< POM_c
2992	'ppm_f ', & !< PPM_f
2993	'ppm_c ', & !< PPM_c
2994	'na_ff ', & !< Na_ff
2995	'na_f ', & !< Na_f
2996	'na_c ', & !< Na_c
2997	'na_cc ', & !< Na_cc
2998	'na_ccc ', & !< Na_ccc
2999	'dust_ff ', & !< dust_ff
3000	'dust_f ', & !< dust_f
3001	'dust_c ', & !< dust_c
3002	'dust_cc ', & !< dust_cc
3003	'dust_ccc ', & !< dust_ccc
3004	'tpm10 ', & !< tpm10
3005	'tpm25 ', & !< tpm25
3006	'tss ', & !< tss
3007	'tdust ', & !< tdust
3008	'tc ', & !< tc
3009	'tcg ', & !< tcg
3010	'tsoa ', & !< tsoa
3011	'tnmvoc ', & !< tnmvoc
3012	'SOxa ', & !< SOxa
3013	'NOya ', & !< NOya
3014	'NHxa ', & !< NHxa
3015	'NO2_obs ', & !< NO2_obs
3016	'tpm10_biascorr', & !< tpm10_biascorr
3017	'tpm25_biascorr', & !< tpm25_biascorr
3018	'O3_biascorr ' /) !< o3_biascorr
3019
3020
3021	!
3022	!-- tracer mole mass:
3023	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3024	xm_O * 2 + xm_N, & !< NO2
3025	xm_O + xm_N, & !< NO
3026	xm_O * 3, & !< O3
3027	xm_C + xm_O, & !< CO
3028	xm_H * 2 + xm_C + xm_O, & !< FORM
3029	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3030	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3031	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3032	xm_H * 3 + xm_C, & !< PAR
3033	xm_H * 3 + xm_C * 2, & !< OLE
3034	xm_H * 4 + xm_C * 2, & !< ETH
3035	xm_H * 8 + xm_C * 7, & !< TOL
3036	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3037	xm_H * 10 + xm_C * 8, & !< XYL
3038	xm_S + xm_O * 4, & !< SO4a_f
3039	xm_S + xm_O * 2, & !< SO2
3040	xm_H + xm_O * 2 + xm_N, & !< HNO2
3041	xm_H * 4 + xm_C, & !< CH4
3042	xm_H * 3 + xm_N, & !< NH3
3043	xm_O * 3 + xm_N, & !< NO3
3044	xm_H + xm_O, & !< OH
3045	xm_H + xm_O * 2, & !< HO2
3046	xm_O * 5 + xm_N * 2, & !< N2O5
3047	xm_S + xm_O * 4, & !< SO4a_c
3048	xm_H * 4 + xm_N, & !< NH4a_f
3049	xm_O * 3 + xm_N, & !< NO3a_f
3050	xm_O * 3 + xm_N, & !< NO3a_c
3051	xm_C * 2 + xm_O * 3, & !< C2O3
3052	xm_dummy, & !< XO2
3053	xm_dummy, & !< XO2N
3054	xm_dummy, & !< CRO
3055	xm_H + xm_O * 3 + xm_N, & !< HNO3
3056	xm_H * 2 + xm_O * 2, & !< H2O2
3057	xm_H * 8 + xm_C * 5, & !< ISO
3058	xm_dummy, & !< ISPD
3059	xm_dummy, & !< TO2
3060	xm_dummy, & !< OPEN
3061	xm_H * 16 + xm_C * 10, & !< TERP
3062	xm_dummy, & !< EC_f
3063	xm_dummy, & !< EC_c
3064	xm_dummy, & !< POM_f
3065	xm_dummy, & !< POM_c
3066	xm_dummy, & !< PPM_f
3067	xm_dummy, & !< PPM_c
3068	xm_Na, & !< Na_ff
3069	xm_Na, & !< Na_f
3070	xm_Na, & !< Na_c
3071	xm_Na, & !< Na_cc
3072	xm_Na, & !< Na_ccc
3073	xm_dummy, & !< dust_ff
3074	xm_dummy, & !< dust_f
3075	xm_dummy, & !< dust_c
3076	xm_dummy, & !< dust_cc
3077	xm_dummy, & !< dust_ccc
3078	xm_dummy, & !< tpm10
3079	xm_dummy, & !< tpm25
3080	xm_dummy, & !< tss
3081	xm_dummy, & !< tdust
3082	xm_dummy, & !< tc
3083	xm_dummy, & !< tcg
3084	xm_dummy, & !< tsoa
3085	xm_dummy, & !< tnmvoc
3086	xm_dummy, & !< SOxa
3087	xm_dummy, & !< NOya
3088	xm_dummy, & !< NHxa
3089	xm_O * 2 + xm_N, & !< NO2_obs
3090	xm_dummy, & !< tpm10_biascorr
3091	xm_dummy, & !< tpm25_biascorr
3092	xm_O * 3 /) !< o3_biascorr
3093
3094
3095	!
3096	!-- Initialize surface element m
3097	m = 0
3098	k = 0
3099	!
3100	!-- LSM or USM surface present at i,j:
3101	!-- Default surfaces are NOT considered for deposition
3102	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3103	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3104
3105
3106	!
3107	!--For LSM surfaces
3108
3109	IF ( match_lsm ) THEN
3110
3111	!
3112	!-- Get surface element information at i,j:
3113	m = surf_lsm_h%start_index(j,i)
3114	k = surf_lsm_h%k(m)
3115
3116	!
3117	!-- Get needed variables for surface element m
3118	ustar_lu = surf_lsm_h%us(m)
3119	z0h_lu = surf_lsm_h%z0h(m)
3120	r_aero_lu = surf_lsm_h%r_a(m)
3121	glrad = surf_lsm_h%rad_sw_in(m)
3122	lai = surf_lsm_h%lai(m)
3123	sai = lai + 1
3124
3125	!
3126	!-- For small grid spacing neglect R_a
3127	IF ( dzw(k) <= 1.0 ) THEN
3128	r_aero_lu = 0.0_wp
3129	ENDIF
3130
3131	!
3132	!--Initialize lu's
3133	lu_palm = 0
3134	lu_dep = 0
3135	lup_palm = 0
3136	lup_dep = 0
3137	luw_palm = 0
3138	luw_dep = 0
3139
3140	!
3141	!--Initialize budgets
3142	bud_now_lu = 0.0_wp
3143	bud_now_lup = 0.0_wp
3144	bud_now_luw = 0.0_wp
3145
3146
3147	!
3148	!-- Get land use for i,j and assign to DEPAC lu
3149	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3150	lu_palm = surf_lsm_h%vegetation_type(m)
3151	IF ( lu_palm == ind_lu_user ) THEN
3152	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3153	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3154	ELSEIF ( lu_palm == ind_lu_b_soil ) THEN
3155	lu_dep = 9
3156	ELSEIF ( lu_palm == ind_lu_mixed_crops ) THEN
3157	lu_dep = 2
3158	ELSEIF ( lu_palm == ind_lu_s_grass ) THEN
3159	lu_dep = 1
3160	ELSEIF ( lu_palm == ind_lu_ev_needle_trees ) THEN
3161	lu_dep = 4
3162	ELSEIF ( lu_palm == ind_lu_de_needle_trees ) THEN
3163	lu_dep = 4
3164	ELSEIF ( lu_palm == ind_lu_ev_broad_trees ) THEN
3165	lu_dep = 12
3166	ELSEIF ( lu_palm == ind_lu_de_broad_trees ) THEN
3167	lu_dep = 5
3168	ELSEIF ( lu_palm == ind_lu_t_grass ) THEN
3169	lu_dep = 1
3170	ELSEIF ( lu_palm == ind_lu_desert ) THEN
3171	lu_dep = 9
3172	ELSEIF ( lu_palm == ind_lu_tundra ) THEN
3173	lu_dep = 8
3174	ELSEIF ( lu_palm == ind_lu_irr_crops ) THEN
3175	lu_dep = 2
3176	ELSEIF ( lu_palm == ind_lu_semidesert ) THEN
3177	lu_dep = 8
3178	ELSEIF ( lu_palm == ind_lu_ice ) THEN
3179	lu_dep = 10
3180	ELSEIF ( lu_palm == ind_lu_marsh ) THEN
3181	lu_dep = 8
3182	ELSEIF ( lu_palm == ind_lu_ev_shrubs ) THEN
3183	lu_dep = 14
3184	ELSEIF ( lu_palm == ind_lu_de_shrubs ) THEN
3185	lu_dep = 14
3186	ELSEIF ( lu_palm == ind_lu_mixed_forest ) THEN
3187	lu_dep = 4
3188	ELSEIF ( lu_palm == ind_lu_intrup_forest ) THEN
3189	lu_dep = 8
3190	ENDIF
3191	ENDIF
3192
3193	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3194	lup_palm = surf_lsm_h%pavement_type(m)
3195	IF ( lup_palm == ind_lup_user ) THEN
3196	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3197	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3198	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3199	lup_dep = 9
3200	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3201	lup_dep = 9
3202	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3203	lup_dep = 9
3204	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3205	lup_dep = 9
3206	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3207	lup_dep = 9
3208	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3209	lup_dep = 9
3210	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3211	lup_dep = 9
3212	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3213	lup_dep = 9
3214	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3215	lup_dep = 9
3216	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3217	lup_dep = 9
3218	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3219	lup_dep = 9
3220	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3221	lup_dep = 9
3222	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3223	lup_dep = 9
3224	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3225	lup_dep = 9
3226	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3227	lup_dep = 9
3228	ENDIF
3229	ENDIF
3230
3231	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3232	luw_palm = surf_lsm_h%water_type(m)
3233	IF ( luw_palm == ind_luw_user ) THEN
3234	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3235	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3236	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3237	luw_dep = 13
3238	ELSEIF ( luw_palm == ind_luw_river ) THEN
3239	luw_dep = 13
3240	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3241	luw_dep = 6
3242	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3243	luw_dep = 13
3244	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3245	luw_dep = 13
3246	ENDIF
3247	ENDIF
3248
3249
3250	!
3251	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3252	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3253	nwet = 1
3254	ELSE
3255	nwet = 0
3256	ENDIF
3257
3258	!
3259	!--Compute length of time step
3260	IF ( call_chem_at_all_substeps ) THEN
3261	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3262	ELSE
3263	dt_chem = dt_3d
3264	ENDIF
3265
3266
3267	dh = dzw(k)
3268	inv_dh = 1.0_wp / dh
3269	dt_dh = dt_chem/dh
3270
3271	!
3272	!-- Concentration at i,j,k
3273	DO lsp = 1, nspec
3274	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3275	ENDDO
3276
3277
3278	!
3279	!-- Temperature at i,j,k
3280	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3281
3282	ts = ttemp - 273.15 !< in degrees celcius
3283
3284	!
3285	!-- Viscosity of air
3286	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3287
3288	!
3289	!-- Air density at k
3290	dens = rho_air_zw(k)
3291
3292	!
3293	!-- Calculate relative humidity from specific humidity for DEPAC
3294	qv_tmp = MAX(q(k,j,i),0.0_wp)
3295	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(k) )
3296
3297
3298
3299	!
3300	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3301	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3302
3303	!
3304	!-- Vegetation
3305	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3306
3307
3308	slinnfac = 1.0_wp
3309
3310	!
3311	!-- Get deposition velocity vd
3312	DO lsp = 1, nvar
3313	!
3314	!-- Initialize
3315	vs = 0.0_wp
3316	vd_lu = 0.0_wp
3317	Rs = 0.0_wp
3318	Rb = 0.0_wp
3319	Rc_tot = 0.0_wp
3320	IF ( spc_names(lsp) == 'PM10' ) THEN
3321	part_type = 1
3322	!
3323	!-- Sedimentation velocity
3324	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3325	particle_pars(ind_p_size, part_type), &
3326	particle_pars(ind_p_slip, part_type), &
3327	visc)
3328
3329	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3330	vs, &
3331	particle_pars(ind_p_size, part_type), &
3332	particle_pars(ind_p_slip, part_type), &
3333	nwet, ttemp, dens, visc, &
3334	lu_dep, &
3335	r_aero_lu, ustar_lu )
3336
3337	bud_now_lu(lsp) = - cc(lsp) * &
3338	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3339
3340
3341	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3342	part_type = 2
3343	!
3344	!-- Sedimentation velocity
3345	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3346	particle_pars(ind_p_size, part_type), &
3347	particle_pars(ind_p_slip, part_type), &
3348	visc)
3349
3350
3351	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3352	vs, &
3353	particle_pars(ind_p_size, part_type), &
3354	particle_pars(ind_p_slip, part_type), &
3355	nwet, ttemp, dens, visc, &
3356	lu_dep , &
3357	r_aero_lu, ustar_lu )
3358
3359	bud_now_lu(lsp) = - cc(lsp) * &
3360	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3361
3362
3363	ELSE !< GASES
3364
3365	!
3366	!-- Read spc_name of current species for gas parameter
3367
3368	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3369	i_pspec = 0
3370	DO pspec = 1, nposp
3371	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3372	i_pspec = pspec
3373	END IF
3374	ENDDO
3375
3376	ELSE
3377	!
3378	!-- For now species not deposited
3379	CYCLE
3380	ENDIF
3381
3382	!
3383	!-- Factor used for conversion from ppb to ug/m3 :
3384	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3385	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3386	! c 1e-9 xm_tracer 1e9 / xm_air dens
3387	!-- thus:
3388	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3389	!-- Use density at k:
3390
3391	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3392
3393	!
3394	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3395	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3396	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3397
3398	!
3399	!-- Diffusivity for DEPAC relevant gases
3400	!-- Use default value
3401	diffc = 0.11e-4
3402	!
3403	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3404	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3405	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3406	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3407	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3408	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3409	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3410	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3411
3412
3413	!
3414	!-- Get quasi-laminar boundary layer resistance Rb:
3415	CALL get_rb_cell( (lu_dep == ilu_water_sea) .OR. (lu_dep == ilu_water_inland), &
3416	z0h_lu, ustar_lu, diffc, &
3417	Rb )
3418
3419	!
3420	!-- Get Rc_tot
3421	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3422	relh, lai, sai, nwet, lu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3423	r_aero_lu , Rb )
3424
3425
3426	!
3427	!-- Calculate budget
3428	IF ( Rc_tot <= 0.0 ) THEN
3429
3430	bud_now_lu(lsp) = 0.0_wp
3431
3432	ELSE
3433
3434	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3435
3436	bud_now_lu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3437	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3438	ENDIF
3439
3440	ENDIF
3441	ENDDO
3442	ENDIF
3443
3444
3445	!
3446	!-- Pavement
3447	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3448
3449
3450	!
3451	!-- No vegetation on pavements:
3452	lai = 0.0_wp
3453	sai = 0.0_wp
3454
3455	slinnfac = 1.0_wp
3456
3457	!
3458	!-- Get vd
3459	DO lsp = 1, nvar
3460	!
3461	!-- Initialize
3462	vs = 0.0_wp
3463	vd_lu = 0.0_wp
3464	Rs = 0.0_wp
3465	Rb = 0.0_wp
3466	Rc_tot = 0.0_wp
3467	IF ( spc_names(lsp) == 'PM10' ) THEN
3468	part_type = 1
3469	!
3470	!-- Sedimentation velocity:
3471	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3472	particle_pars(ind_p_size, part_type), &
3473	particle_pars(ind_p_slip, part_type), &
3474	visc)
3475
3476	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3477	vs, &
3478	particle_pars(ind_p_size, part_type), &
3479	particle_pars(ind_p_slip, part_type), &
3480	nwet, ttemp, dens, visc, &
3481	lup_dep, &
3482	r_aero_lu, ustar_lu )
3483
3484	bud_now_lup(lsp) = - cc(lsp) * &
3485	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3486
3487
3488	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3489	part_type = 2
3490	!
3491	!-- Sedimentation velocity:
3492	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3493	particle_pars(ind_p_size, part_type), &
3494	particle_pars(ind_p_slip, part_type), &
3495	visc)
3496
3497
3498	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3499	vs, &
3500	particle_pars(ind_p_size, part_type), &
3501	particle_pars(ind_p_slip, part_type), &
3502	nwet, ttemp, dens, visc, &
3503	lup_dep, &
3504	r_aero_lu, ustar_lu )
3505
3506	bud_now_lup(lsp) = - cc(lsp) * &
3507	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3508
3509
3510	ELSE !<GASES
3511
3512	!
3513	!-- Read spc_name of current species for gas parameter
3514
3515	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3516	i_pspec = 0
3517	DO pspec = 1, nposp
3518	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3519	i_pspec = pspec
3520	END IF
3521	ENDDO
3522
3523	ELSE
3524	!
3525	!-- For now species not deposited
3526	CYCLE
3527	ENDIF
3528
3529	!-- Factor used for conversion from ppb to ug/m3 :
3530	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3531	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3532	! c 1e-9 xm_tracer 1e9 / xm_air dens
3533	!-- thus:
3534	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3535	!-- Use density at lowest layer:
3536
3537	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3538
3539	!
3540	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3541	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3542	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3543
3544	!
3545	!-- Diffusivity for DEPAC relevant gases
3546	!-- Use default value
3547	diffc = 0.11e-4
3548	!
3549	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3550	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3551	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3552	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3553	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3554	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3555	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3556	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3557
3558
3559	!
3560	!-- Get quasi-laminar boundary layer resistance Rb:
3561	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3562	z0h_lu, ustar_lu, diffc, &
3563	Rb )
3564
3565
3566	!
3567	!-- Get Rc_tot
3568	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3569	relh, lai, sai, nwet, lup_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3570	r_aero_lu , Rb )
3571
3572
3573	!
3574	!-- Calculate budget
3575	IF ( Rc_tot <= 0.0 ) THEN
3576
3577	bud_now_lup(lsp) = 0.0_wp
3578
3579	ELSE
3580
3581	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3582
3583	bud_now_lup(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3584	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3585	ENDIF
3586
3587
3588	ENDIF
3589	ENDDO
3590	ENDIF
3591
3592
3593	!
3594	!-- Water
3595	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3596
3597
3598	!
3599	!-- No vegetation on water:
3600	lai = 0.0_wp
3601	sai = 0.0_wp
3602
3603	slinnfac = 1.0_wp
3604
3605	!
3606	!-- Get vd
3607	DO lsp = 1, nvar
3608	!
3609	!-- Initialize
3610	vs = 0.0_wp
3611	vd_lu = 0.0_wp
3612	Rs = 0.0_wp
3613	Rb = 0.0_wp
3614	Rc_tot = 0.0_wp
3615	IF ( spc_names(lsp) == 'PM10' ) THEN
3616	part_type = 1
3617	!
3618	!-- Sedimentation velocity:
3619	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3620	particle_pars(ind_p_size, part_type), &
3621	particle_pars(ind_p_slip, part_type), &
3622	visc)
3623
3624	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3625	vs, &
3626	particle_pars(ind_p_size, part_type), &
3627	particle_pars(ind_p_slip, part_type), &
3628	nwet, ttemp, dens, visc, &
3629	luw_dep, &
3630	r_aero_lu, ustar_lu )
3631
3632	bud_now_luw(lsp) = - cc(lsp) * &
3633	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3634
3635
3636	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3637	part_type = 2
3638	!
3639	!-- Sedimentation velocity:
3640	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3641	particle_pars(ind_p_size, part_type), &
3642	particle_pars(ind_p_slip, part_type), &
3643	visc)
3644
3645
3646	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3647	vs, &
3648	particle_pars(ind_p_size, part_type), &
3649	particle_pars(ind_p_slip, part_type), &
3650	nwet, ttemp, dens, visc, &
3651	luw_dep, &
3652	r_aero_lu, ustar_lu )
3653
3654	bud_now_luw(lsp) = - cc(lsp) * &
3655	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3656
3657
3658	ELSE !<GASES
3659
3660	!
3661	!-- Read spc_name of current species for gas PARAMETER
3662
3663	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3664	i_pspec = 0
3665	DO pspec = 1, nposp
3666	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3667	i_pspec = pspec
3668	END IF
3669	ENDDO
3670
3671	ELSE
3672	!
3673	!-- For now species not deposited
3674	CYCLE
3675	ENDIF
3676
3677	!-- Factor used for conversion from ppb to ug/m3 :
3678	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3679	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3680	! c 1e-9 xm_tracer 1e9 / xm_air dens
3681	!-- thus:
3682	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3683	!-- Use density at lowest layer:
3684
3685	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3686
3687	!
3688	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3689	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3690	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3691
3692	!
3693	!-- Diffusivity for DEPAC relevant gases
3694	!-- Use default value
3695	diffc = 0.11e-4
3696	!
3697	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3698	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3699	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3700	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3701	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3702	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3703	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3704	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3705
3706
3707	!
3708	!-- Get quasi-laminar boundary layer resistance Rb:
3709	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3710	z0h_lu, ustar_lu, diffc, &
3711	Rb )
3712
3713	!
3714	!-- Get Rc_tot
3715	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3716	relh, lai, sai, nwet, luw_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3717	r_aero_lu , Rb )
3718
3719
3720	! Calculate budget
3721	IF ( Rc_tot <= 0.0 ) THEN
3722
3723	bud_now_luw(lsp) = 0.0_wp
3724
3725	ELSE
3726
3727	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3728
3729	bud_now_luw(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3730	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3731	ENDIF
3732
3733	ENDIF
3734	ENDDO
3735	ENDIF
3736
3737
3738	bud_now = 0.0_wp
3739	!
3740	!-- Calculate overall budget for surface m and adapt concentration
3741	DO lsp = 1, nspec
3742
3743
3744	bud_now(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_now_lu(lsp) + &
3745	surf_lsm_h%frac(ind_pav_green,m) * bud_now_lup(lsp) + &
3746	surf_lsm_h%frac(ind_wat_win,m) * bud_now_luw(lsp)
3747
3748	!
3749	!-- Compute new concentration:
3750	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
3751
3752	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, cc(lsp))
3753
3754	ENDDO
3755
3756	ENDIF
3757
3758
3759
3760
3761	!
3762	!-- For USM surfaces
3763
3764	IF ( match_usm ) THEN
3765
3766	!
3767	!-- Get surface element information at i,j:
3768	m = surf_usm_h%start_index(j,i)
3769	k = surf_usm_h%k(m)
3770
3771	!
3772	!-- Get needed variables for surface element m
3773	ustar_lu = surf_usm_h%us(m)
3774	z0h_lu = surf_usm_h%z0h(m)
3775	r_aero_lu = surf_usm_h%r_a(m)
3776	glrad = surf_usm_h%rad_sw_in(m)
3777	lai = surf_usm_h%lai(m)
3778	sai = lai + 1
3779
3780	!
3781	!-- For small grid spacing neglect R_a
3782	IF ( dzw(k) <= 1.0 ) THEN
3783	r_aero_lu = 0.0_wp
3784	ENDIF
3785
3786	!
3787	!-- Initialize lu's
3788	luu_palm = 0
3789	luu_dep = 0
3790	lug_palm = 0
3791	lug_dep = 0
3792	lud_palm = 0
3793	lud_dep = 0
3794
3795	!
3796	!-- Initialize budgets
3797	bud_now_luu = 0.0_wp
3798	bud_now_lug = 0.0_wp
3799	bud_now_lud = 0.0_wp
3800
3801
3802	!
3803	!-- Get land use for i,j and assign to DEPAC lu
3804	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3805	!
3806	!-- For green urban surfaces (e.g. green roofs
3807	!-- assume LU short grass
3808	lug_palm = ind_lu_s_grass
3809	IF ( lug_palm == ind_lu_user ) THEN
3810	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3811	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
3812	ELSEIF ( lug_palm == ind_lu_b_soil ) THEN
3813	lug_dep = 9
3814	ELSEIF ( lug_palm == ind_lu_mixed_crops ) THEN
3815	lug_dep = 2
3816	ELSEIF ( lug_palm == ind_lu_s_grass ) THEN
3817	lug_dep = 1
3818	ELSEIF ( lug_palm == ind_lu_ev_needle_trees ) THEN
3819	lug_dep = 4
3820	ELSEIF ( lug_palm == ind_lu_de_needle_trees ) THEN
3821	lug_dep = 4
3822	ELSEIF ( lug_palm == ind_lu_ev_broad_trees ) THEN
3823	lug_dep = 12
3824	ELSEIF ( lug_palm == ind_lu_de_broad_trees ) THEN
3825	lug_dep = 5
3826	ELSEIF ( lug_palm == ind_lu_t_grass ) THEN
3827	lug_dep = 1
3828	ELSEIF ( lug_palm == ind_lu_desert ) THEN
3829	lug_dep = 9
3830	ELSEIF ( lug_palm == ind_lu_tundra ) THEN
3831	lug_dep = 8
3832	ELSEIF ( lug_palm == ind_lu_irr_crops ) THEN
3833	lug_dep = 2
3834	ELSEIF ( lug_palm == ind_lu_semidesert ) THEN
3835	lug_dep = 8
3836	ELSEIF ( lug_palm == ind_lu_ice ) THEN
3837	lug_dep = 10
3838	ELSEIF ( lug_palm == ind_lu_marsh ) THEN
3839	lug_dep = 8
3840	ELSEIF ( lug_palm == ind_lu_ev_shrubs ) THEN
3841	lug_dep = 14
3842	ELSEIF ( lug_palm == ind_lu_de_shrubs ) THEN
3843	lug_dep = 14
3844	ELSEIF ( lug_palm == ind_lu_mixed_forest ) THEN
3845	lug_dep = 4
3846	ELSEIF ( lug_palm == ind_lu_intrup_forest ) THEN
3847	lug_dep = 8
3848	ENDIF
3849	ENDIF
3850
3851	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3852	!
3853	!-- For walls in USM assume concrete walls/roofs,
3854	!-- assumed LU class desert as also assumed for
3855	!-- pavements in LSM
3856	luu_palm = ind_lup_conc
3857	IF ( luu_palm == ind_lup_user ) THEN
3858	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3859	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
3860	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
3861	luu_dep = 9
3862	ELSEIF ( luu_palm == ind_lup_asph ) THEN
3863	luu_dep = 9
3864	ELSEIF ( luu_palm == ind_lup_conc ) THEN
3865	luu_dep = 9
3866	ELSEIF ( luu_palm == ind_lup_sett ) THEN
3867	luu_dep = 9
3868	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
3869	luu_dep = 9
3870	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
3871	luu_dep = 9
3872	ELSEIF ( luu_palm == ind_lup_metal ) THEN
3873	luu_dep = 9
3874	ELSEIF ( luu_palm == ind_lup_wood ) THEN
3875	luu_dep = 9
3876	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
3877	luu_dep = 9
3878	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
3879	luu_dep = 9
3880	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
3881	luu_dep = 9
3882	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
3883	luu_dep = 9
3884	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
3885	luu_dep = 9
3886	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
3887	luu_dep = 9
3888	ELSEIF ( luu_palm == ind_lup_clay ) THEN
3889	luu_dep = 9
3890	ENDIF
3891	ENDIF
3892
3893	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
3894	!
3895	!-- For windows in USM assume metal as this is
3896	!-- as close as we get, assumed LU class desert
3897	!-- as also assumed for pavements in LSM
3898	lud_palm = ind_lup_metal
3899	IF ( lud_palm == ind_lup_user ) THEN
3900	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3901	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
3902	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
3903	lud_dep = 9
3904	ELSEIF ( lud_palm == ind_lup_asph ) THEN
3905	lud_dep = 9
3906	ELSEIF ( lud_palm == ind_lup_conc ) THEN
3907	lud_dep = 9
3908	ELSEIF ( lud_palm == ind_lup_sett ) THEN
3909	lud_dep = 9
3910	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
3911	lud_dep = 9
3912	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
3913	lud_dep = 9
3914	ELSEIF ( lud_palm == ind_lup_metal ) THEN
3915	lud_dep = 9
3916	ELSEIF ( lud_palm == ind_lup_wood ) THEN
3917	lud_dep = 9
3918	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
3919	lud_dep = 9
3920	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
3921	lud_dep = 9
3922	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
3923	lud_dep = 9
3924	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
3925	lud_dep = 9
3926	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
3927	lud_dep = 9
3928	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
3929	lud_dep = 9
3930	ELSEIF ( lud_palm == ind_lup_clay ) THEN
3931	lud_dep = 9
3932	ENDIF
3933	ENDIF
3934
3935
3936	!
3937	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
3938	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
3939	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
3940	! nwet = 1
3941	!ELSE
3942	nwet = 0
3943	!ENDIF
3944
3945	!
3946	!-- Compute length of time step
3947	IF ( call_chem_at_all_substeps ) THEN
3948	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3949	ELSE
3950	dt_chem = dt_3d
3951	ENDIF
3952
3953
3954	dh = dzw(k)
3955	inv_dh = 1.0_wp / dh
3956	dt_dh = dt_chem/dh
3957
3958	!
3959	!-- Concentration at i,j,k
3960	DO lsp = 1, nspec
3961	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3962	ENDDO
3963
3964	!
3965	!-- Temperature at i,j,k
3966	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3967
3968	ts = ttemp - 273.15 !< in degrees celcius
3969
3970	!
3971	!-- Viscosity of air
3972	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3973
3974	!
3975	!-- Air density at k
3976	dens = rho_air_zw(k)
3977
3978	!
3979	!-- Calculate relative humidity from specific humidity for DEPAC
3980	qv_tmp = MAX(q(k,j,i),0.0_wp)
3981	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(nzb) )
3982
3983
3984
3985	!
3986	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3987	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3988
3989	!
3990	!-- Walls/roofs
3991	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3992
3993
3994	!
3995	!-- No vegetation on non-green walls:
3996	lai = 0.0_wp
3997	sai = 0.0_wp
3998
3999	slinnfac = 1.0_wp
4000
4001	!
4002	!-- Get vd
4003	DO lsp = 1, nvar
4004	!
4005	!-- Initialize
4006	vs = 0.0_wp
4007	vd_lu = 0.0_wp
4008	Rs = 0.0_wp
4009	Rb = 0.0_wp
4010	Rc_tot = 0.0_wp
4011	IF (spc_names(lsp) == 'PM10' ) THEN
4012	part_type = 1
4013	!
4014	!-- Sedimentation velocity
4015	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4016	particle_pars(ind_p_size, part_type), &
4017	particle_pars(ind_p_slip, part_type), &
4018	visc)
4019
4020	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4021	vs, &
4022	particle_pars(ind_p_size, part_type), &
4023	particle_pars(ind_p_slip, part_type), &
4024	nwet, ttemp, dens, visc, &
4025	luu_dep, &
4026	r_aero_lu, ustar_lu )
4027
4028	bud_now_luu(lsp) = - cc(lsp) * &
4029	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4030
4031
4032	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4033	part_type = 2
4034	!
4035	!-- Sedimentation velocity
4036	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4037	particle_pars(ind_p_size, part_type), &
4038	particle_pars(ind_p_slip, part_type), &
4039	visc)
4040
4041
4042	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4043	vs, &
4044	particle_pars(ind_p_size, part_type), &
4045	particle_pars(ind_p_slip, part_type), &
4046	nwet, ttemp, dens, visc, &
4047	luu_dep , &
4048	r_aero_lu, ustar_lu )
4049
4050	bud_now_luu(lsp) = - cc(lsp) * &
4051	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4052
4053
4054	ELSE !< GASES
4055
4056	!
4057	!-- Read spc_name of current species for gas parameter
4058
4059	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4060	i_pspec = 0
4061	DO pspec = 1, nposp
4062	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4063	i_pspec = pspec
4064	END IF
4065	ENDDO
4066	ELSE
4067	!
4068	!-- For now species not deposited
4069	CYCLE
4070	ENDIF
4071
4072	!
4073	!-- Factor used for conversion from ppb to ug/m3 :
4074	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4075	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4076	! c 1e-9 xm_tracer 1e9 / xm_air dens
4077	!-- thus:
4078	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4079	!-- Use density at k:
4080
4081	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4082
4083	!
4084	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4085	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4086	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4087
4088	!
4089	!-- Diffusivity for DEPAC relevant gases
4090	!-- Use default value
4091	diffc = 0.11e-4
4092	!
4093	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4094	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4095	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4096	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4097	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4098	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4099	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4100	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4101
4102
4103	!
4104	!-- Get quasi-laminar boundary layer resistance Rb:
4105	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4106	z0h_lu, ustar_lu, diffc, &
4107	Rb )
4108
4109	!
4110	!-- Get Rc_tot
4111	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4112	relh, lai, sai, nwet, luu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4113	r_aero_lu , Rb )
4114
4115
4116	!
4117	!-- Calculate budget
4118	IF ( Rc_tot <= 0.0 ) THEN
4119
4120	bud_now_luu(lsp) = 0.0_wp
4121
4122	ELSE
4123
4124	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4125
4126	bud_now_luu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4127	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4128	ENDIF
4129
4130	ENDIF
4131	ENDDO
4132	ENDIF
4133
4134
4135	!
4136	!-- Green usm surfaces
4137	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4138
4139
4140	slinnfac = 1.0_wp
4141
4142	!
4143	!-- Get vd
4144	DO lsp = 1, nvar
4145	!
4146	!-- Initialize
4147	vs = 0.0_wp
4148	vd_lu = 0.0_wp
4149	Rs = 0.0_wp
4150	Rb = 0.0_wp
4151	Rc_tot = 0.0_wp
4152	IF ( spc_names(lsp) == 'PM10' ) THEN
4153	part_type = 1
4154	! Sedimentation velocity
4155	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4156	particle_pars(ind_p_size, part_type), &
4157	particle_pars(ind_p_slip, part_type), &
4158	visc)
4159
4160	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4161	vs, &
4162	particle_pars(ind_p_size, part_type), &
4163	particle_pars(ind_p_slip, part_type), &
4164	nwet, ttemp, dens, visc, &
4165	lug_dep, &
4166	r_aero_lu, ustar_lu )
4167
4168	bud_now_lug(lsp) = - cc(lsp) * &
4169	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4170
4171
4172	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4173	part_type = 2
4174	! Sedimentation velocity
4175	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4176	particle_pars(ind_p_size, part_type), &
4177	particle_pars(ind_p_slip, part_type), &
4178	visc)
4179
4180
4181	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4182	vs, &
4183	particle_pars(ind_p_size, part_type), &
4184	particle_pars(ind_p_slip, part_type), &
4185	nwet, ttemp, dens, visc, &
4186	lug_dep, &
4187	r_aero_lu, ustar_lu )
4188
4189	bud_now_lug(lsp) = - cc(lsp) * &
4190	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4191
4192
4193	ELSE !< GASES
4194
4195	!
4196	!-- Read spc_name of current species for gas parameter
4197
4198	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4199	i_pspec = 0
4200	DO pspec = 1, nposp
4201	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4202	i_pspec = pspec
4203	END IF
4204	ENDDO
4205	ELSE
4206	!
4207	!-- For now species not deposited
4208	CYCLE
4209	ENDIF
4210
4211	!
4212	!-- Factor used for conversion from ppb to ug/m3 :
4213	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4214	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4215	! c 1e-9 xm_tracer 1e9 / xm_air dens
4216	!-- thus:
4217	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4218	!-- Use density at k:
4219
4220	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4221
4222	!
4223	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4224	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4225	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4226
4227	!
4228	!-- Diffusivity for DEPAC relevant gases
4229	!-- Use default value
4230	diffc = 0.11e-4
4231	!
4232	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4233	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4234	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4235	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4236	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4237	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4238	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4239	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4240
4241
4242	!
4243	!-- Get quasi-laminar boundary layer resistance Rb:
4244	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4245	z0h_lu, ustar_lu, diffc, &
4246	Rb )
4247
4248
4249	!
4250	!-- Get Rc_tot
4251	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4252	relh, lai, sai, nwet, lug_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4253	r_aero_lu , Rb )
4254
4255
4256	!
4257	!-- Calculate budget
4258	IF ( Rc_tot <= 0.0 ) THEN
4259
4260	bud_now_lug(lsp) = 0.0_wp
4261
4262	ELSE
4263
4264	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4265
4266	bud_now_lug(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4267	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4268	ENDIF
4269
4270
4271	ENDIF
4272	ENDDO
4273	ENDIF
4274
4275
4276	!
4277	!-- Windows
4278	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4279
4280
4281	!
4282	!-- No vegetation on windows:
4283	lai = 0.0_wp
4284	sai = 0.0_wp
4285
4286	slinnfac = 1.0_wp
4287
4288	!
4289	!-- Get vd
4290	DO lsp = 1, nvar
4291	!
4292	!-- Initialize
4293	vs = 0.0_wp
4294	vd_lu = 0.0_wp
4295	Rs = 0.0_wp
4296	Rb = 0.0_wp
4297	Rc_tot = 0.0_wp
4298	IF ( spc_names(lsp) == 'PM10' ) THEN
4299	part_type = 1
4300	!
4301	!-- Sedimentation velocity
4302	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4303	particle_pars(ind_p_size, part_type), &
4304	particle_pars(ind_p_slip, part_type), &
4305	visc)
4306
4307	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4308	vs, &
4309	particle_pars(ind_p_size, part_type), &
4310	particle_pars(ind_p_slip, part_type), &
4311	nwet, ttemp, dens, visc, &
4312	lud_dep, &
4313	r_aero_lu, ustar_lu )
4314
4315	bud_now_lud(lsp) = - cc(lsp) * &
4316	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4317
4318
4319	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4320	part_type = 2
4321	!
4322	!-- Sedimentation velocity
4323	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4324	particle_pars(ind_p_size, part_type), &
4325	particle_pars(ind_p_slip, part_type), &
4326	visc)
4327
4328
4329	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4330	vs, &
4331	particle_pars(ind_p_size, part_type), &
4332	particle_pars(ind_p_slip, part_type), &
4333	nwet, ttemp, dens, visc, &
4334	lud_dep, &
4335	r_aero_lu, ustar_lu )
4336
4337	bud_now_lud(lsp) = - cc(lsp) * &
4338	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4339
4340
4341	ELSE !< GASES
4342
4343	!
4344	!-- Read spc_name of current species for gas PARAMETER
4345
4346	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4347	i_pspec = 0
4348	DO pspec = 1, nposp
4349	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4350	i_pspec = pspec
4351	END IF
4352	ENDDO
4353	ELSE
4354	! For now species not deposited
4355	CYCLE
4356	ENDIF
4357
4358	!
4359	!-- Factor used for conversion from ppb to ug/m3 :
4360	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4361	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4362	! c 1e-9 xm_tracer 1e9 / xm_air dens
4363	!-- thus:
4364	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4365	!-- Use density at k:
4366
4367	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4368
4369	!
4370	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4371	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4372	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4373
4374	!
4375	!-- Diffusivity for DEPAC relevant gases
4376	!-- Use default value
4377	diffc = 0.11e-4
4378	!
4379	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4380	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4381	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4382	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4383	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4384	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4385	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4386	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4387
4388
4389	!
4390	!-- Get quasi-laminar boundary layer resistance Rb:
4391	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4392	z0h_lu, ustar_lu, diffc, &
4393	Rb )
4394
4395	!
4396	!-- Get Rc_tot
4397	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4398	relh, lai, sai, nwet, lud_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4399	r_aero_lu , Rb )
4400
4401
4402	!
4403	!-- Calculate budget
4404	IF ( Rc_tot <= 0.0 ) THEN
4405
4406	bud_now_lud(lsp) = 0.0_wp
4407
4408	ELSE
4409
4410	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4411
4412	bud_now_lud(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4413	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4414	ENDIF
4415
4416	ENDIF
4417	ENDDO
4418	ENDIF
4419
4420
4421	bud_now = 0.0_wp
4422	!
4423	!-- Calculate overall budget for surface m and adapt concentration
4424	DO lsp = 1, nspec
4425
4426
4427	bud_now(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_now_luu(lsp) + &
4428	surf_usm_h%frac(ind_pav_green,m) * bud_now_lug(lsp) + &
4429	surf_usm_h%frac(ind_wat_win,m) * bud_now_lud(lsp)
4430
4431	!
4432	!-- Compute new concentration
4433	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
4434
4435	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, cc(lsp) )
4436
4437	ENDDO
4438
4439	ENDIF
4440
4441
4442
4443	END SUBROUTINE chem_depo
4444
4445
4446
4447	!----------------------------------------------------------------------------------
4448	!
4449	!> DEPAC:
4450	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4451	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4452	!
4453	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4454	!> van Zanten et al., 2010.
4455	!---------------------------------------------------------------------------------
4456	!
4457	!----------------------------------------------------------------------------------
4458	!
4459	!> depac: compute total canopy (or surface) resistance Rc for gases
4460	!----------------------------------------------------------------------------------
4461
4462	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, glrad, sinphi, &
4463	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, catm, diffc, &
4464	ra, rb )
4465
4466
4467	!
4468	!--Some of depac arguments are OPTIONAL:
4469	!
4470	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4471	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4472	!
4473	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4474	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4475	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4476	!
4477	!-- C. compute effective Rc based on compensation points (used for OPS):
4478	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4479	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4480	! ra, rb, rc_eff)
4481	!-- X1. Extra (OPTIONAL) output variables:
4482	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4483	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4484	! ra, rb, rc_eff, &
4485	! gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4486	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4487	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4488	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4489	! ra, rb, rc_eff, &
4490	! gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4491	! calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4492
4493
4494	IMPLICIT NONE
4495
4496	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4497	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4498	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4499	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4500	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4501	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4502	!< iratns = 1: low NH3/SO2
4503	!< iratns = 2: high NH3/SO2
4504	!< iratns = 3: very low NH3/SO2
4505	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4506	REAL(wp), INTENT(IN) :: t !< temperature (C)
4507	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4508	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4509	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4510	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4511	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4512	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4513	REAL(wp), INTENT(IN) :: diffc !< diffusivity
4514	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4515	REAL(wp), INTENT(IN) :: catm !< actual atmospheric concentration (ug/m3)
4516	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4517	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4518
4519	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4520	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4521	!< [= 0 for species that don't have a compensation
4522	!
4523	!-- Local variables:
4524	!
4525	!-- Component number taken from component name, paramteres matched with include files
4526	INTEGER(iwp) :: icmp
4527
4528	!
4529	!-- Component numbers:
4530	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4531	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4532	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4533	INTEGER(iwp), PARAMETER :: icmp_no = 4
4534	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4535	INTEGER(iwp), PARAMETER :: icmp_co = 6
4536	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4537	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4538	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4539	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4540
4541	LOGICAL :: ready !< Rc has been set:
4542	!< = 1 -> constant Rc
4543	!< = 2 -> temperature dependent Rc
4544	!
4545	!-- Vegetation indicators:
4546	LOGICAL :: lai_present !< leaves are present for current land use type
4547	LOGICAL :: sai_present !< vegetation is present for current land use type
4548
4549	! REAL(wp) :: laimax !< maximum leaf area index (-)
4550	REAL(wp) :: gw !< external leaf conductance (m/s)
4551	REAL(wp) :: gstom !< stomatal conductance (m/s)
4552	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4553	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4554	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4555	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4556	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4557
4558
4559	!
4560	!-- Next statement is just to avoid compiler warning about unused variable
4561	IF ( day_of_year == 0 .OR. ( catm + lat + ra + rb ) > 0.0_wp ) CONTINUE
4562
4563
4564	!
4565	!-- Define component number
4566	SELECT CASE ( TRIM( compnam ) )
4567
4568	CASE ( 'O3', 'o3' )
4569	icmp = icmp_o3
4570
4571	CASE ( 'SO2', 'so2' )
4572	icmp = icmp_so2
4573
4574	CASE ( 'NO2', 'no2' )
4575	icmp = icmp_no2
4576
4577	CASE ( 'NO', 'no' )
4578	icmp = icmp_no
4579
4580	CASE ( 'NH3', 'nh3' )
4581	icmp = icmp_nh3
4582
4583	CASE ( 'CO', 'co' )
4584	icmp = icmp_co
4585
4586	CASE ( 'NO3', 'no3' )
4587	icmp = icmp_no3
4588
4589	CASE ( 'HNO3', 'hno3' )
4590	icmp = icmp_hno3
4591
4592	CASE ( 'N2O5', 'n2o5' )
4593	icmp = icmp_n2o5
4594
4595	CASE ( 'H2O2', 'h2o2' )
4596	icmp = icmp_h2o2
4597
4598	CASE default
4599	!
4600	!-- Component not part of DEPAC --> not deposited
4601	RETURN
4602
4603	END SELECT
4604
4605	!
4606	!-- Inititalize
4607	gw = 0.0_wp
4608	gstom = 0.0_wp
4609	gsoil_eff = 0.0_wp
4610	gc_tot = 0.0_wp
4611	cw = 0.0_wp
4612	cstom = 0.0_wp
4613	csoil = 0.0_wp
4614
4615
4616	!
4617	!-- Check whether vegetation is present:
4618	lai_present = ( lai > 0.0 )
4619	sai_present = ( sai > 0.0 )
4620
4621	!
4622	!-- Set Rc (i.e. rc_tot) in special cases:
4623	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4624
4625	!
4626	!-- If Rc is not set:
4627	IF ( .NOT. ready ) then
4628
4629	!
4630	!-- External conductance:
4631	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4632
4633	!
4634	!-- Stomatal conductance:
4635	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4636	!
4637	!-- Effective soil conductance:
4638	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4639
4640	!
4641	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4642	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4643
4644	!
4645	!-- Needed to include compensation point for NH3
4646	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4647	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4648	! lai_present, sai_present, &
4649	! ccomp_tot, &
4650	! catm=catm,c_ave_prev_nh3=c_ave_prev_nh3, &
4651	! c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4652	! tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4653	!
4654	!-- Effective Rc based on compensation points:
4655	! IF ( present(rc_eff) ) then
4656	! check on required arguments:
4657	! IF ( (.not. present(catm)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4658	! stop 'output argument rc_eff requires input arguments catm, ra and rb'
4659	! END IF
4660	!-- Compute rc_eff :
4661	! CALL rc_comp_point_rc_eff(ccomp_tot,catm,ra,rb,rc_tot,rc_eff)
4662	! ENDIF
4663	ENDIF
4664
4665	END SUBROUTINE drydepos_gas_depac
4666
4667
4668
4669	!-------------------------------------------------------------------
4670	!> rc_special: compute total canopy resistance in special CASEs
4671	!-------------------------------------------------------------------
4672	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4673
4674	IMPLICIT NONE
4675
4676	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4677
4678	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4679	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4680	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4681
4682	REAL(wp), INTENT(IN) :: t !< temperature (C)
4683
4684	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4685	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4686
4687	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4688	!< = 1 -> constant Rc
4689	!< = 2 -> temperature dependent Rc
4690
4691	!
4692	!-- Next line is to avoid compiler warning about unused variable
4693	IF ( icmp == 0 ) CONTINUE
4694
4695	!
4696	!-- rc_tot is not yet set:
4697	ready = .FALSE.
4698
4699	!
4700	!-- Default compensation point in special CASEs = 0:
4701	ccomp_tot = 0.0_wp
4702
4703	SELECT CASE( TRIM( compnam ) )
4704	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4705	!
4706	!-- No separate resistances for HNO3; just one total canopy resistance:
4707	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4708	!
4709	!-- T < 5 C and snow:
4710	rc_tot = 50.0_wp
4711	ELSE
4712	!
4713	!-- all other circumstances:
4714	rc_tot = 10.0_wp
4715	ENDIF
4716	ready = .TRUE.
4717
4718	CASE( 'NO', 'CO' )
4719	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4720	rc_tot = 2000.0_wp
4721	ready = .TRUE.
4722	ELSEIF ( nwet == 1 ) THEN !< wet
4723	rc_tot = 2000.0_wp
4724	ready = .TRUE.
4725	ENDIF
4726	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4727	!
4728	!-- snow surface:
4729	IF ( nwet == 9 ) THEN
4730	!
4731	!-- To be activated when snow is implemented
4732	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4733	ready = .TRUE.
4734	ENDIF
4735	CASE default
4736	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4737	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4738	END SELECT
4739
4740	END SUBROUTINE rc_special
4741
4742
4743
4744	!-------------------------------------------------------------------
4745	!> rc_gw: compute external conductance
4746	!-------------------------------------------------------------------
4747	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4748
4749	IMPLICIT NONE
4750
4751	!
4752	!-- Input/output variables:
4753	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4754
4755	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4756	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4757	!< iratns = 1: low NH3/SO2
4758	!< iratns = 2: high NH3/SO2
4759	!< iratns = 3: very low NH3/SO2
4760
4761	LOGICAL, INTENT(IN) :: sai_present
4762
4763	REAL(wp), INTENT(IN) :: t !< temperature (C)
4764	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4765	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4766
4767	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4768
4769
4770	SELECT CASE( TRIM( compnam ) )
4771
4772	CASE( 'NO2' )
4773	CALL rw_constant( 2000.0_wp, sai_present, gw )
4774
4775	CASE( 'NO', 'CO' )
4776	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4777
4778	CASE( 'O3' )
4779	CALL rw_constant( 2500.0_wp, sai_present, gw )
4780
4781	CASE( 'SO2' )
4782	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4783
4784	CASE( 'NH3' )
4785	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4786
4787	!
4788	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4789	gw = sai * gw
4790
4791	CASE default
4792	message_string = 'Component '// TRIM(compnam) // ' not supported'
4793	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4794	END SELECT
4795
4796	END SUBROUTINE rc_gw
4797
4798
4799
4800	!-------------------------------------------------------------------
4801	!> rw_so2: compute external leaf conductance for SO2
4802	!-------------------------------------------------------------------
4803	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4804
4805	IMPLICIT NONE
4806
4807	!
4808	!-- Input/output variables:
4809	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4810	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4811	!< iratns = 1: low NH3/SO2
4812	!< iratns = 2: high NH3/SO2
4813	!< iratns = 3: very low NH3/SO2
4814	LOGICAL, INTENT(IN) :: sai_present
4815
4816	REAL(wp), INTENT(IN) :: t !< temperature (C)
4817	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4818
4819	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4820
4821	!
4822	!-- Local variables:
4823	REAL(wp) :: rw !< external leaf resistance (s/m)
4824
4825
4826	!
4827	!-- Check if vegetation present:
4828	IF ( sai_present ) THEN
4829
4830	IF ( nwet == 0 ) THEN
4831	!--------------------------
4832	! dry surface
4833	!--------------------------
4834	! T > -1 C
4835	IF ( t > -1.0_wp ) THEN
4836	IF ( rh < 81.3_wp ) THEN
4837	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4838	ELSE
4839	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4840	ENDIF
4841	ELSE
4842	! -5 C < T <= -1 C
4843	IF ( t > -5.0_wp ) THEN
4844	rw = 200.0_wp
4845	ELSE
4846	! T <= -5 C
4847	rw = 500.0_wp
4848	ENDIF
4849	ENDIF
4850	ELSE
4851	!--------------------------
4852	! wet surface
4853	!--------------------------
4854	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4855	ENDIF
4856
4857	! very low NH3/SO2 ratio:
4858	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4859
4860	! Conductance:
4861	gw = 1.0_wp / rw
4862	ELSE
4863	! no vegetation:
4864	gw = 0.0_wp
4865	ENDIF
4866
4867	END SUBROUTINE rw_so2
4868
4869
4870
4871	!-------------------------------------------------------------------
4872	!> rw_nh3_sutton: compute external leaf conductance for NH3,
4873	!> following Sutton & Fowler, 1993
4874	!-------------------------------------------------------------------
4875	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
4876
4877	IMPLICIT NONE
4878
4879	!
4880	!-- Input/output variables:
4881	LOGICAL, INTENT(IN) :: sai_present
4882
4883	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
4884	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4885
4886	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4887
4888	!
4889	!-- Local variables:
4890	REAL(wp) :: rw !< external leaf resistance (s/m)
4891	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
4892
4893	!
4894	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
4895	sai_grass_haarweg = 3.5_wp
4896
4897	!
4898	!-- Calculation rw:
4899	! 100 - rh
4900	! rw = 2.0 * exp(----------)
4901	! 12
4902
4903	IF ( sai_present ) THEN
4904
4905	! External resistance according to Sutton & Fowler, 1993
4906	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
4907	rw = sai_grass_haarweg * rw
4908
4909	! Frozen soil (from Depac v1):
4910	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
4911
4912	! Conductance:
4913	gw = 1.0_wp / rw
4914	ELSE
4915	! no vegetation:
4916	gw = 0.0_wp
4917	ENDIF
4918
4919	END SUBROUTINE rw_nh3_sutton
4920
4921
4922
4923	!-------------------------------------------------------------------
4924	!> rw_constant: compute constant external leaf conductance
4925	!-------------------------------------------------------------------
4926	SUBROUTINE rw_constant( rw_val, sai_present, gw )
4927
4928	IMPLICIT NONE
4929
4930	!
4931	!-- Input/output variables:
4932	LOGICAL, INTENT(IN) :: sai_present
4933
4934	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
4935
4936	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
4937
4938	!
4939	!-- Compute conductance:
4940	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
4941	gw = 1.0_wp / rw_val
4942	ELSE
4943	gw = 0.0_wp
4944	ENDIF
4945
4946	END SUBROUTINE rw_constant
4947
4948
4949
4950	!-------------------------------------------------------------------
4951	!> rc_gstom: compute stomatal conductance
4952	!-------------------------------------------------------------------
4953	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4954
4955	IMPLICIT NONE
4956
4957	!
4958	!-- input/output variables:
4959	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4960
4961	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4962	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
4963
4964	LOGICAL, INTENT(IN) :: lai_present
4965
4966	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
4967	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4968	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4969	REAL(wp), INTENT(IN) :: t !< temperature (C)
4970	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4971	REAL(wp), INTENT(IN) :: diffc !< diffusion coefficient of the gas involved
4972
4973	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
4974
4975	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
4976
4977	!
4978	!-- Local variables
4979	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
4980
4981	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
4982
4983	!
4984	!-- Next line is to avoid compiler warning about unused variables
4985	IF ( icmp == 0 ) CONTINUE
4986
4987	SELECT CASE( TRIM(compnam) )
4988
4989	CASE( 'NO', 'CO' )
4990	!
4991	!-- For no stomatal uptake is neglected:
4992	gstom = 0.0_wp
4993
4994	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4995
4996	!
4997	!-- if vegetation present:
4998	IF ( lai_present ) THEN
4999
5000	IF ( glrad > 0.0_wp ) THEN
5001	CALL rc_get_vpd( t, rh, vpd )
5002	CALL rc_gstom_emb( lu, glrad, t, vpd, lai_present, lai, sinphi, gstom, p )
5003	gstom = gstom * diffc / dO3 !< Gstom of Emberson is derived for ozone
5004	ELSE
5005	gstom = 0.0_wp
5006	ENDIF
5007	ELSE
5008	!
5009	!--no vegetation; zero conductance (infinite resistance):
5010	gstom = 0.0_wp
5011	ENDIF
5012
5013	CASE default
5014	message_string = 'Component '// TRIM(compnam) // ' not supported'
5015	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5016	END SELECT
5017
5018	END SUBROUTINE rc_gstom
5019
5020
5021
5022	!-------------------------------------------------------------------
5023	!> rc_gstom_emb: stomatal conductance according to Emberson
5024	!-------------------------------------------------------------------
5025	SUBROUTINE rc_gstom_emb( lu, glrad, T, vpd, lai_present, lai, sinp, Gsto, p )
5026	!
5027	!-- History
5028	!> Original code from Lotos-Euros, TNO, M. Schaap
5029	!> 2009-08, M.C. van Zanten, Rivm
5030	!> Updated and extended.
5031	!> 2009-09, Arjo Segers, TNO
5032	!> Limitted temperature influence to range to avoid
5033	!> floating point exceptions.
5034	!
5035	!> Method
5036	!
5037	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5038	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5039	!
5040	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5041	!> parametrizations of Norman 1982 are applied
5042	!
5043	!> f_phen and f_SWP are set to 1
5044	!
5045	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5046	!> DEPAC Emberson
5047	!> 1 = grass GR = grassland
5048	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5049	!< 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5050	!< 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5051	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5052	!> 6 = water W = water
5053	!> 7 = urban U = urban
5054	!> 8 = other GR = grassland
5055	!> 9 = desert DE = desert
5056
5057	IMPLICIT NONE
5058
5059	!
5060	!-- Emberson specific declarations
5061
5062	!
5063	!-- Input/output variables:
5064	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5065
5066	LOGICAL, INTENT(IN) :: lai_present
5067
5068	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
5069	REAL(wp), INTENT(IN) :: t !< temperature (C)
5070	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5071
5072	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5073	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5074
5075	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5076
5077	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5078
5079	!
5080	!-- Local variables:
5081	REAL(wp) :: f_light
5082	REAL(wp) :: f_phen
5083	REAL(wp) :: f_temp
5084	REAL(wp) :: f_vpd
5085	REAL(wp) :: f_swp
5086	REAL(wp) :: bt
5087	REAL(wp) :: f_env
5088	REAL(wp) :: pardir
5089	REAL(wp) :: pardiff
5090	REAL(wp) :: parshade
5091	REAL(wp) :: parsun
5092	REAL(wp) :: laisun
5093	REAL(wp) :: laishade
5094	REAL(wp) :: sinphi
5095	REAL(wp) :: pres
5096	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5097
5098
5099	!
5100	!-- Check whether vegetation is present:
5101	IF ( lai_present ) THEN
5102
5103	! calculation of correction factors for stomatal conductance
5104	IF ( sinp <= 0.0_wp ) THEN
5105	sinphi = 0.0001_wp
5106	ELSE
5107	sinphi = sinp
5108	END IF
5109
5110	!
5111	!-- ratio between actual and sea-level pressure is used
5112	!-- to correct for height in the computation of par;
5113	!-- should not exceed sea-level pressure therefore ...
5114	IF ( present(p) ) THEN
5115	pres = min( p, p_sealevel )
5116	ELSE
5117	pres = p_sealevel
5118	ENDIF
5119
5120	!
5121	!-- direct and diffuse par, Photoactive (=visible) radiation:
5122	CALL par_dir_diff( glrad, sinphi, pres, p_sealevel, pardir, pardiff )
5123
5124	!
5125	!-- par for shaded leaves (canopy averaged):
5126	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
5127	IF ( glrad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5128	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
5129	END IF
5130
5131	!
5132	!-- par for sunlit leaves (canopy averaged):
5133	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5134	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5135	IF ( glrad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5136	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5137	END IF
5138
5139	!
5140	!-- leaf area index for sunlit and shaded leaves:
5141	IF ( sinphi > 0 ) THEN
5142	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
5143	laishade = lai - laisun
5144	ELSE
5145	laisun = 0
5146	laishade = lai
5147	END IF
5148
5149	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5150	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5151
5152	f_light = MAX(f_light,f_min(lu))
5153
5154	!
5155	!-- temperature influence; only non-zero within range [tmin,tmax]:
5156	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5157	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5158	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5159	ELSE
5160	f_temp = 0.0_wp
5161	END IF
5162	f_temp = MAX( f_temp, f_min(lu) )
5163
5164	! vapour pressure deficit influence
5165	f_vpd = MIN( 1.0_wp, ( ( 1.0_wp - f_min(lu) ) * ( vpd_min(lu) - vpd ) / ( vpd_min(lu) - vpd_max(lu) ) + f_min(lu) ) )
5166	f_vpd = MAX( f_vpd, f_min(lu) )
5167
5168	f_swp = 1.0_wp
5169
5170	! influence of phenology on stom. conductance
5171	! ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5172	! When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5173	f_phen = 1.0_wp
5174
5175	! evaluate total stomatal conductance
5176	f_env = f_temp * f_vpd * f_swp
5177	f_env = MAX( f_env,f_min(lu) )
5178	gsto = g_max(lu) * f_light * f_phen * f_env
5179
5180	! gstom expressed per m2 leafarea;
5181	! this is converted with lai to m2 surface.
5182	gsto = lai * gsto ! in m/s
5183
5184	ELSE
5185	gsto = 0.0_wp
5186	ENDIF
5187
5188	END SUBROUTINE rc_gstom_emb
5189
5190
5191
5192	!-------------------------------------------------------------------
5193	!> par_dir_diff
5194	!
5195	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5196	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5197	!> 34, 205-213.
5198	!
5199	!> From a SUBROUTINE obtained from Leiming Zhang,
5200	!> Meteorological Service of Canada
5201	!
5202	!> Leiming uses solar irradiance. This should be equal to global radiation and
5203	!> Willem Asman set it to global radiation
5204	!>
5205	!> @todo Check/connect/replace with radiation_model_mod variables
5206	!-------------------------------------------------------------------
5207	SUBROUTINE par_dir_diff( glrad, sinphi, pres, pres_0, par_dir, par_diff )
5208
5209	IMPLICIT NONE
5210
5211	REAL(wp), INTENT(IN) :: glrad !< global radiation (W m-2)
5212	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5213	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5214	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5215
5216	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5217	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5218
5219
5220	REAL(wp) :: sv !< total visible radiation
5221	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5222	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5223	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5224	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5225	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5226	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5227	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5228	REAL(wp) :: rv !< visible radiation (W m-2)
5229	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5230
5231
5232
5233	!
5234	!-- Calculate visible (PAR) direct beam radiation
5235	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5236	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5237	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5238
5239	!
5240	!-- Calculate potential visible diffuse radiation
5241	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5242
5243	!
5244	!-- Calculate the water absorption in the-near infrared
5245	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5246
5247	!
5248	!-- Calculate potential direct beam near-infrared radiation
5249	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5250
5251	!
5252	!-- Calculate potential diffuse near-infrared radiation
5253	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5254
5255	!
5256	!-- Compute visible and near-infrared radiation
5257	rv = MAX( 0.1_wp, rdu + rdv )
5258	rn = MAX( 0.01_wp, rdm + rdn )
5259
5260	!
5261	!-- Compute ratio between input global radiation and total radiation computed here
5262	ratio = MIN( 0.89_wp, glrad / ( rv + rn ) )
5263
5264	!
5265	!-- Calculate total visible radiation
5266	sv = ratio * rv
5267
5268	!
5269	!-- Calculate fraction of par in the direct beam
5270	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5271	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5272
5273	!
5274	!-- Compute direct and diffuse parts of par
5275	par_dir = fv * sv
5276	par_diff = sv - par_dir
5277
5278	END SUBROUTINE par_dir_diff
5279
5280
5281	!-------------------------------------------------------------------
5282	!> rc_get_vpd: get vapour pressure deficit (kPa)
5283	!-------------------------------------------------------------------
5284	SUBROUTINE rc_get_vpd( temp, relh, vpd )
5285
5286	IMPLICIT NONE
5287
5288	!
5289	!-- Input/output variables:
5290	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5291	REAL(wp), INTENT(IN) :: relh !< relative humidity (%)
5292
5293	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5294
5295	!
5296	!-- Local variables:
5297	REAL(wp) :: esat
5298
5299	!
5300	!-- fit parameters:
5301	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5302	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5303	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5304	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5305	REAL(wp), PARAMETER :: a5 = 2.16e-07
5306	REAL(wp), PARAMETER :: a6 = 3.0e-09
5307
5308	!
5309	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5310	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5311	vpd = esat * ( 1 - relh / 100 )
5312
5313	END SUBROUTINE rc_get_vpd
5314
5315
5316
5317	!-------------------------------------------------------------------
5318	!> rc_gsoil_eff: compute effective soil conductance
5319	!-------------------------------------------------------------------
5320	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5321
5322	IMPLICIT NONE
5323
5324	!
5325	!-- Input/output variables:
5326	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5327	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5328	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5329	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5330	!< N.B. this routine cannot be called with nwet = 9,
5331	!< nwet = 9 should be handled outside this routine.
5332
5333	REAL(wp), INTENT(IN) :: sai !< surface area index
5334	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5335	REAL(wp), INTENT(IN) :: t !< temperature (C)
5336
5337	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5338
5339	!
5340	!-- local variables:
5341	REAL(wp) :: rinc !< in canopy resistance (s/m)
5342	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5343
5344
5345	!
5346	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5347	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5348	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5349	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5350	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5351	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5352	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5353	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5354	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5355	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5356	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5357	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5358	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5359	(/nlu_dep,ncmp/) )
5360
5361	!
5362	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5363	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5364	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5365
5366
5367
5368	!
5369	!-- Compute in canopy (in crop) resistance:
5370	CALL rc_rinc( lu, sai, ust, rinc )
5371
5372	!
5373	!-- Check for missing deposition path:
5374	IF ( missing(rinc) ) THEN
5375	rsoil_eff = -9999.0_wp
5376	ELSE
5377	!
5378	!-- Frozen soil (temperature below 0):
5379	IF ( t < 0.0_wp ) THEN
5380	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5381	rsoil_eff = -9999.0_wp
5382	ELSE
5383	rsoil_eff = rsoil_frozen( icmp ) + rinc
5384	ENDIF
5385	ELSE
5386	!
5387	!-- Non-frozen soil; dry:
5388	IF ( nwet == 0 ) THEN
5389	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5390	rsoil_eff = -9999.0_wp
5391	ELSE
5392	rsoil_eff = rsoil( lu, icmp ) + rinc
5393	ENDIF
5394
5395	!
5396	!-- Non-frozen soil; wet:
5397	ELSEIF ( nwet == 1 ) THEN
5398	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5399	rsoil_eff = -9999.0_wp
5400	ELSE
5401	rsoil_eff = rsoil_wet( icmp ) + rinc
5402	ENDIF
5403	ELSE
5404	message_string = 'nwet can only be 0 or 1'
5405	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5406	ENDIF
5407	ENDIF
5408	ENDIF
5409
5410	!
5411	!-- Compute conductance:
5412	IF ( rsoil_eff > 0.0_wp ) THEN
5413	gsoil_eff = 1.0_wp / rsoil_eff
5414	ELSE
5415	gsoil_eff = 0.0_wp
5416	ENDIF
5417
5418	END SUBROUTINE rc_gsoil_eff
5419
5420
5421	!-------------------------------------------------------------------
5422	!> rc_rinc: compute in canopy (or in crop) resistance
5423	!> van Pul and Jacobs, 1993, BLM
5424	!-------------------------------------------------------------------
5425	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5426
5427	IMPLICIT NONE
5428
5429	!
5430	!-- Input/output variables:
5431	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5432
5433	REAL(wp), INTENT(IN) :: sai !< surface area index
5434	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5435
5436	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5437
5438	!
5439	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5440	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5441	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5442	14, 14 /)
5443	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5444	1 , 1 /)
5445
5446	!
5447	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5448	IF ( b(lu) > 0.0_wp ) THEN
5449	!
5450	!-- Check for u* > 0 (otherwise denominator = 0):
5451	IF ( ust > 0.0_wp ) THEN
5452	rinc = b(lu) * h(lu) * sai/ust
5453	ELSE
5454	rinc = 1000.0_wp
5455	ENDIF
5456	ELSE
5457	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5458	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5459	ELSE
5460	rinc = 0.0_wp !< no in-canopy resistance
5461	ENDIF
5462	ENDIF
5463
5464	END SUBROUTINE rc_rinc
5465
5466
5467
5468	!-------------------------------------------------------------------
5469	!> rc_rctot: compute total canopy (or surface) resistance Rc
5470	!-------------------------------------------------------------------
5471	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5472
5473	IMPLICIT NONE
5474
5475	!
5476	!-- Input/output variables:
5477	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5478	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5479	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5480
5481	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5482	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5483
5484	!
5485	!-- Total conductance:
5486	gc_tot = gstom + gsoil_eff + gw
5487
5488	!
5489	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5490	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5491	rc_tot = -9999.0_wp
5492	ELSE
5493	rc_tot = 1.0_wp / gc_tot
5494	ENDIF
5495
5496	END SUBROUTINE rc_rctot
5497
5498
5499
5500	!-------------------------------------------------------------------
5501	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5502	!> based on one or more compensation points
5503	!-------------------------------------------------------------------
5504	!
5505	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5506	!> Sutton 1998 AE 473-480)
5507	!>
5508	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5509	!> FS 2009-01-29: variable names made consistent with DEPAC
5510	!> FS 2009-03-04: use total compensation point
5511	!>
5512	!> C: with total compensation point ! D: approximation of C
5513	!> ! with classical approach
5514	!> zr --------- Catm ! zr --------- Catm
5515	!> \| ! \|
5516	!> Ra ! Ra
5517	!> \| ! \|
5518	!> Rb ! Rb
5519	!> \| ! \|
5520	!> z0 --------- Cc ! z0 --------- Cc
5521	!> \| ! \|
5522	!> Rc ! Rc_eff
5523	!> \| ! \|
5524	!> --------- Ccomp_tot ! --------- C=0
5525	!>
5526	!>
5527	!> The effective Rc is defined such that instead of using
5528	!>
5529	!> F = -vd*[Catm - Ccomp_tot] (1)
5530	!>
5531	!> we can use the 'normal' flux formula
5532	!>
5533	!> F = -vd'*Catm, (2)
5534	!>
5535	!> with vd' = 1/(Ra + Rb + Rc') (3)
5536	!>
5537	!> and Rc' the effective Rc (rc_eff).
5538	!> (Catm - Ccomp_tot)
5539	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5540	!> Catm
5541	!>
5542	!> (Catm - Ccomp_tot)
5543	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5544	!> Catm
5545	!>
5546	!> Catm
5547	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5548	!> (Catm - Ccomp_tot)
5549	!>
5550	!> Catm
5551	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5552	!> (Catm - Ccomp_tot)
5553	!>
5554	!> Catm Catm
5555	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5556	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5557	!>
5558	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5559	!>
5560	! -------------------------------------------------------------------------------------------
5561
5562	! SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, catm, ra, rb, rc_tot, rc_eff )
5563	!
5564	! IMPLICIT NONE
5565	!
5566	! !
5567	! !-- Input/output variables:
5568	! REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5569	! REAL(wp), INTENT(IN) :: catm !< atmospheric concentration (ug/m3)
5570	! REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5571	! REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5572	! REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5573	!
5574	! REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5575	!
5576	! !
5577	! !-- Compute effective resistance:
5578	! IF ( ccomp_tot == 0.0_wp ) THEN
5579	! !
5580	! !-- trace with no compensiation point ( or compensation point equal to zero)
5581	! rc_eff = rc_tot
5582	!
5583	! ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( catm - ccomp_tot ) < 1.e-8 ) ) THEN
5584	! !
5585	! !--surface concentration (almost) equal to atmospheric concentration
5586	! !-- no exchange between surface and atmosphere, infinite RC --> vd=0
5587	! rc_eff = 9999999999.0_wp
5588	!
5589	! ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5590	! !
5591	! !-- compensation point available, calculate effective resistance
5592	! rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * catm ) / ( catm - ccomp_tot )
5593	!
5594	! ELSE
5595	! rc_eff = -999.0_wp
5596	! message_string = 'This should not be possible, check ccomp_tot'
5597	! CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5598	! ENDIF
5599	!
5600	! RETURN
5601	!
5602	! END SUBROUTINE rc_comp_point_rc_eff
5603
5604
5605
5606	!-------------------------------------------------------------------
5607	!> missing: check for data that correspond with a missing deposition path
5608	!> this data is represented by -999
5609	!-------------------------------------------------------------------
5610
5611	LOGICAL function missing( x )
5612
5613	REAL(wp), INTENT(IN) :: x
5614
5615	!
5616	!-- bandwidth for checking (in)equalities of floats
5617	REAL(wp), PARAMETER :: eps = 1.0e-5
5618
5619	missing = (abs(x + 999.0_wp) <= eps)
5620
5621	END function missing
5622
5623
5624
5625	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5626
5627
5628	IMPLICIT NONE
5629
5630	!
5631	!-- in/out
5632
5633	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5634	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5635	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5636	REAL(wp), INTENT(IN) :: visc !< viscosity
5637
5638	REAL(wp) :: vs
5639
5640	!
5641	!-- acceleration of gravity:
5642	REAL(wp), PARAMETER :: grav = 9.80665 !< m/s2
5643
5644
5645
5646	!
5647	!-- sedimentation velocity
5648	vs = rhopart * ( partsize*2.0_wp ) grav * slipcor / ( 18.0_wp * visc )
5649
5650	END FUNCTION sedimentation_velocity
5651
5652
5653	!------------------------------------------------------------------------
5654	!> Boundary-layer deposition resistance following Zhang (2001)
5655	!------------------------------------------------------------------------
5656	SUBROUTINE drydepo_aero_zhang_vd( vd, Rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5657	luc, ftop_lu, ustar_lu )
5658
5659
5660	IMPLICIT NONE
5661
5662	! -- in/out
5663
5664	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5665	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5666
5667	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5668	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5669	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5670	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5671	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5672	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5673	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5674	REAL(wp), INTENT(IN) :: ustar_lu !< friction velocity u*
5675
5676	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5677	REAL(wp), INTENT(OUT) :: Rs !< sedimentaion resistance (s/m)
5678
5679
5680	!
5681	!-- constants
5682
5683	REAL(wp), PARAMETER :: grav = 9.80665 !< acceleration of gravity (m/s2)
5684
5685	REAL(wp), PARAMETER :: beta = 2.0
5686	REAL(wp), PARAMETER :: epsilon0 = 3.0
5687	REAL(wp), PARAMETER :: kb = 1.38066e-23
5688	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5689
5690	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5691	(/1.2, 1.2, 1.2, 1.0, 1.0, 100.0, 1.5, 1.2, 50.0, 100.0, 1.2, 1.0, 100.0, 1.2, 50.0/)
5692	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5693	(/0.54, 0.54, 0.54, 0.56, 0.56, 0.50, 0.56, 0.54, 0.58, 0.50, 0.54, 0.56, 0.50, 0.54, 0.54/)
5694	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5695	(/3.0, 3.0, 2.0, 2.0, 7.0, -99., 10.0, 3.0, -99., -99., 3.0, 7.0, -99., 2.0, -99./)
5696	!
5697	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5698
5699	!
5700	!-- local
5701
5702	REAL(wp) :: kinvisc
5703	REAL(wp) :: diff_part
5704	REAL(wp) :: schmidt
5705	REAL(wp) :: stokes
5706	REAL(wp) :: Ebrown
5707	REAL(wp) :: Eimpac
5708	REAL(wp) :: Einterc
5709	REAL(wp) :: Reffic
5710
5711
5712	!
5713	!-- kinetic viscosity & diffusivity
5714	kinvisc = viscos1 / dens1 !< only needed at surface
5715
5716	diff_part = kb * tsurf * slipcor / ( 3 * pi * viscos1 * partsize )
5717
5718	!
5719	!-- Schmidt number
5720	schmidt = kinvisc / diff_part
5721
5722	!
5723	!-- calculate collection efficiencie E
5724	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5725	!
5726	!-- determine Stokes number, interception efficiency
5727	!-- and sticking efficiency R (1 = no rebound)
5728	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5729	stokes = vs1 * ustar_lu*2 / ( grav kinvisc )
5730	Einterc = 0.0_wp
5731	Reffic = 1.0_wp
5732	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5733	stokes = vs1 * ustar_lu*2 / ( grav kinvisc )
5734	Einterc = 0.0_wp
5735	Reffic = exp( -Stokes**0.5_wp )
5736	ELSE
5737	stokes = vs1 * ustar_lu / (grav * A_lu(luc) * 1.e-3)
5738	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1e-3 ) )**2
5739	Reffic = exp( -Stokes**0.5_wp )
5740	END IF
5741	!
5742	!-- when surface is wet all particles do not rebound:
5743	IF ( nwet==1 ) Reffic = 1.0_wp
5744	!
5745	!-- determine impaction efficiency:
5746	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**beta
5747
5748	!
5749	!-- sedimentation resistance:
5750	Rs = 1.0_wp / ( epsilon0 * ustar_lu * ( Ebrown + Eimpac + Einterc ) * Reffic )
5751
5752	!
5753	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5754	!
5755	! 1
5756	! vd = ------------------ + vs
5757	! Ra + Rs + RaRsvs
5758	!
5759	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5760	!
5761	!
5762
5763	vd = 1.0_wp / ( ftop_lu + Rs + ftop_lu * Rs * vs1) + vs1
5764
5765
5766	END SUBROUTINE drydepo_aero_zhang_vd
5767
5768
5769	!-------------------------------------------------------------------------------------
5770	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5771	!> Original EMEP formulation by (Simpson et al, 2003) is used
5772	!-------------------------------------------------------------------------------------
5773	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffc, Rb )
5774
5775
5776	IMPLICIT NONE
5777
5778	!-- in/out
5779
5780	LOGICAL , INTENT(IN) :: is_water
5781
5782	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5783	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5784	REAL(wp), INTENT(IN) :: diffc !< coefficient of diffusivity
5785
5786	REAL(wp), INTENT(OUT) :: Rb !< boundary layer resistance
5787
5788	!
5789	!-- const
5790
5791	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5792	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5793
5794	!
5795	!-- Next line is to avoid compiler warning about unused variable
5796	IF ( is_water .OR. ( z0h + kappa_stab ) > 0.0_wp ) CONTINUE
5797
5798	!
5799	!-- Use Simpson et al. (2003)
5800	!-- @TODO: Check Rb over water calculation, until then leave commented lines
5801	!IF ( is_water ) THEN
5802	! org: Rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffckappa_stabMAX(0.01_wp,ustar))
5803	! Rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffckappa_stabMAX(0.1_wp,ustar))
5804	!ELSE
5805	Rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffc )**0.67_wp
5806	!END IF
5807
5808	END SUBROUTINE get_rb_cell
5809
5810
5811	!-----------------------------------------------------------------
5812	!> Compute water vapor partial pressure (e_w)
5813	!> given specific humidity Q [(kg water)/(kg air)].
5814	!>
5815	!> Use that gas law for volume V with temperature T
5816	!> holds for the total mixture as well as the water part:
5817	!>
5818	!> R T / V = p_air / n_air = p_water / n_water
5819	!>
5820	!> thus:
5821	!>
5822	!> p_water = p_air n_water / n_air
5823	!>
5824	!> Use:
5825	!> n_air = m_air / xm_air
5826	!> [kg air] / [(kg air)/(mole air)]
5827	!> and:
5828	!> n_water = m_air * Q / xm_water
5829	!> [kg water] / [(kg water)/(mole water)]
5830	!> thus:
5831	!> p_water = p_air Q / (xm_water/xm_air)
5832	!------------------------------------------------------------------
5833
5834	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5835
5836	IMPLICIT NONE
5837
5838	!
5839	!-- in/out
5840
5841	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5842	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5843
5844	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5845
5846	!
5847	!-- const
5848
5849	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5850
5851	!
5852	!-- partial pressure of water vapor:
5853	p_w = p * q / eps
5854
5855	END function watervaporpartialpressure
5856
5857
5858
5859	!------------------------------------------------------------------
5860	!> Saturation vapor pressure.
5861	!> From (Stull 1988, eq. 7.5.2d):
5862	!>
5863	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5864	!>
5865	!> where:
5866	!> p0 = 611.2 [Pa] : reference pressure
5867	!>
5868	!> Arguments:
5869	!> T [K] : air temperature
5870	!> Result:
5871	!> e_sat_w [Pa] : saturation vapor pressure
5872	!>
5873	!> References:
5874	!> Roland B. Stull, 1988
5875	!> An introduction to boundary layer meteorology.
5876	!-----------------------------------------------------------------
5877
5878	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5879
5880
5881	IMPLICIT NONE
5882
5883	!
5884	!-- in/out
5885
5886	REAL(wp), INTENT(IN) :: t !< temperature [K]
5887
5888	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5889
5890	!
5891	!-- const
5892	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5893
5894	!
5895	!-- saturation vapor pressure:
5896	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5897
5898	END FUNCTION saturationvaporpressure
5899
5900
5901
5902	!------------------------------------------------------------------------
5903	!> Relative humidity RH [%] is by definition:
5904	!>
5905	!> e_w water vapor partial pressure
5906	!> Rh = -------- * 100
5907	!> e_sat_w saturation vapor pressure
5908	!------------------------------------------------------------------------
5909
5910	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5911
5912
5913	IMPLICIT NONE
5914
5915	!
5916	!-- in/out
5917
5918	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5919	REAL(wp), INTENT(IN) :: t !< temperature [K]
5920	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5921
5922	REAL(wp) :: rh !< relative humidity [%]
5923
5924	!
5925	!-- relative humidity:
5926	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
5927
5928	END FUNCTION relativehumidity_from_specifichumidity
5929
5930
5931
5932	END MODULE chemistry_model_mod
5933

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