R/anw_infsup.R

In SolveSAPHE: Solver Suite for Alkalinity-PH Equations

#
#    Copyright  2013, 2014, 2020, 2021 Guy Munhoven
#
#    This file is part of SolveSAPHE v. 2

#    SolveSAPHE is free software: you can redistribute it and/or modify
#    it under the terms of the GNU Lesser General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    SolveSAPHE 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 Lesser General Public License for more details.
#
#    You should have received a copy of the GNU Lesser General Public License
#    along with SolveSAPHE.  If not, see <http://www.gnu.org/licenses/>.
#


#===============================================================================
anw_infsup <- function (p_dictot, p_bortot,
                       p_po4tot, p_siltot, p_nh4tot, p_h2stot,
                       p_so4tot, p_flutot, p_api=0)
#===============================================================================
{
    # Subroutine returns the lower and upper bounds of "non-water-selfionization"
    # contributions to total alkalinity (the infimum and the supremum), i.e
    # inf(TA - [OH-] + [H+]) and sup(TA - [OH-] + [H+])

    # Input :
    # p_api    :  PI factors of dissociation constants
    
    # alknw_inf = -\Sum_i m_i Xtot_i

    # alknw_inf =-p_dictot*0._wp &          # n = 2, m = 0
    #              -p_bortot*0._wp &          # n = 1, m = 0
    #              -p_po4tot*1._wp &          # n = 3, m = 1
    #              -p_siltot*0._wp &          # n = 1, m = 0
    #              -p_nh4tot*0._wp &          # n = 1, m = 0
    #              -p_h2stot*0._wp &          # n = 1, m = 0
    #              -p_so4tot*1._wp &          # n = 1, m = 1
    #              -p_flutot*1._wp            # n = 1, m = 1

    alknw_inf =    -p_po4tot - p_so4tot - p_flutot


    # alknw_sup = \Sum_i (n_i - m_i) Xtot_i

    # alknw_sup = p_dictot*(2._wp-0._wp) &  # n = 2, m = 0
    #               p_bortot*(1._wp-0._wp) &  # n = 1, m = 0
    #               p_po4tot*(3._wp-1._wp) &  # n = 3, m = 1
    #               p_siltot*(1._wp-0._wp) &  # n = 1, m = 0
    #               p_nh4tot*(1._wp-0._wp) &  # n = 1, m = 0
    #               p_h2stot*(1._wp-0._wp) &  # n = 1, m = 0
    #               p_so4tot*(1._wp-1._wp) &  # n = 1, m = 1
    #               p_flutot*(1._wp-1._wp)    # n = 1, m = 1

    alknw_sup =   p_dictot + p_dictot + p_bortot +
                  p_po4tot + p_po4tot + p_siltot +
                  p_nh4tot + p_h2stot

    if (! missing(p_api)) 
    {
        alknw_asympt_coeff = p_dictot * p_api$api1_dic + p_bortot * p_api$api1_bor +
                    p_po4tot * p_api$api1_po4 + p_siltot * p_api$api1_sil +
                    p_nh4tot * p_api$api1_nh4 + p_h2stot * p_api$api1_h2s +
                    p_so4tot * p_api$api1_so4 + p_flutot * p_api$api1_flu
    }
    else 
    {
        alknw_asympt_coeff = 0
    }

    return (c(alknw_inf, alknw_sup, alknw_asympt_coeff))
}