File: atchem.f90

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!-------------------------------------------------------------------------------

! This file is part of Code_Saturne, a general-purpose CFD tool.
!
! Copyright (C) 1998-2016 EDF S.A.
!
! This program is free software; you can redistribute it and/or modify it under
! the terms of the GNU General Public License as published by the Free Software
! Foundation; either version 2 of the License, or (at your option) any later
! version.
!
! This program is distributed in the hope that it will be useful, but WITHOUT
! ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
! FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
! details.
!
! You should have received a copy of the GNU General Public License along with
! this program; if not, write to the Free Software Foundation, Inc., 51 Franklin
! Street, Fifth Floor, Boston, MA 02110-1301, USA.

!-------------------------------------------------------------------------------

!> \file atchem.f90
!> \brief Module for chemistry in the atmospheric module

module atchem

!=============================================================================

use ppppar, only: nozppm

!=============================================================================
!> \defgroup at_gaseous_chemistry Gaseous chemistry parameters for the
!>                                atmospheric module

!> \addtogroup at_gaseous_chemistry
!> \{
! Useful constants for chemistry
!> Avogadro constant (molecules/mol)
double precision :: navo
!> Molar mass of dry air constant (Kg/mol)
double precision :: Mair
parameter (navo = 6.022d+23)         ! Molecules/mol
parameter (Mair = 28.9d-3)           ! Kg/mol

!> Choice of chemistry resolution scheme
!> - 0 --> no atmospheric chemistry
!> - 1 --> quasi steady equilibrium NOx scheme with 4 species and 5 reactions
!> - 2 --> scheme with 20 species and 34 reactions
!> - 3 --> scheme CB05 with 52 species and 155 reactions
!> - 4 --> user defined schema

integer, save :: ichemistry

!> ifilechemistry: choice to read (=1,2,3,4, according to the scheme) or not (0)
!> a concentration profile file
integer, save :: ifilechemistry
!> isepchemistry: splitted (=1) or semi-coupled (=2, pu-sun) resolution
!> of chemistry
integer, save :: isepchemistry
!> iphotolysis: inclusion (=1) or not (=2) of photolysis reactions
integer, save :: iphotolysis
!> nespg: number of chemical species
integer, save :: nespg
!> nrg: number of chemical reactions
integer, save :: nrg

!> scalar id for chemical species
integer, allocatable, dimension(:)          ::  isca_chem
!> molar mass of chemical species (Kg/mol)
double precision, allocatable, dimension(:) ::  dmmk
!> conversion factors for reaction rates jaccobian matrix
double precision, allocatable, dimension(:) ::  conv_factor_jac
!> kinetics constants
double precision, allocatable, dimension(:) ::  reacnum
!> pointer to deal with different orders of chemical species
integer, allocatable, dimension(:)          ::  chempoint

!> maximal time step for chemistry resolution
double precision dtchemmax

!> latitude and longitude in degres
double precision, save ::  lat, lon

!> logical unit of the concentration profiles file
integer, save         ::  impmec
!> name of the concentration profiles file
character(len=10), save    ::  ficmec
!> number of time steps for the concentration profiles file
integer, save         ::  nbchim
!> number of altitudes for the concentration profiles file
integer, save         ::  nbchmz
!> number of initialized chemical species in the concentration profiles file
integer, save         ::  nespgi

!> indices of chemical species in the concentration profiles file
integer, allocatable, dimension(:)          :: idespgi
!> concentration profiles
double precision, allocatable, dimension(:) :: espnum
!> altitudes of the concentration profiles
double precision, allocatable, dimension(:) :: zproc
!> time steps of the concentration profiles
double precision, allocatable, dimension(:) :: tchem
!> X coordinates of concentration profiles
double precision, allocatable, dimension(:) :: xchem
!> Y coordinates of concentration profiles
double precision, allocatable, dimension(:) :: ychem
!> read zone boundary conditions from profile
integer, save :: iprofc(nozppm)

!> \}

contains

!=============================================================================
!> \brief Allocate space
subroutine init_chemistry

use mesh, only: ncel

implicit none

integer imode, ii

! First reading of concentration profiles file
imode = 0

call atlecc(imode)

! Dynamical allocations

! dmmk may have already been allocated in atini1 if a default
! chemical scheme is used
if (.not. allocated(dmmk)) allocate(dmmk(nespg))
! chempoint may have already been allocated in atini1 if a default
! chemical scheme is used
if (.not. allocated(chempoint)) then
  allocate(chempoint(nespg))
  chempoint=(/ (ii,ii=1,nespg,1) /)
endif
allocate(conv_factor_jac(nespg*nespg))
allocate(reacnum(ncel*nrg))
allocate(idespgi(nespgi))
allocate(espnum(nespg*nbchim*nbchmz))
allocate(zproc(nbchmz))
allocate(tchem(nbchim))
allocate(xchem(nbchim))
allocate(ychem(nbchim))

!--------
! Formats
!--------

end subroutine init_chemistry

!=============================================================================
!> \brief deallocate the space
subroutine finalize_chemistry

implicit none

deallocate(isca_chem)
deallocate(dmmk)
deallocate(chempoint)
deallocate(conv_factor_jac)
deallocate(reacnum)
deallocate(idespgi)
deallocate(espnum)
deallocate(zproc)
deallocate(tchem)
deallocate(xchem)
deallocate(ychem)

end subroutine finalize_chemistry

end module atchem