Line data    Source code

       1             : //* This file is part of the MOOSE framework
       2             : //* https://mooseframework.inl.gov
       3             : //*
       4             : //* All rights reserved, see COPYRIGHT for full restrictions
       5             : //* https://github.com/idaholab/moose/blob/master/COPYRIGHT
       6             : //*
       7             : //* Licensed under LGPL 2.1, please see LICENSE for details
       8             : //* https://www.gnu.org/licenses/lgpl-2.1.html
       9             : 
      10             : #pragma once
      11             : 
      12             : #include "PertinentGeochemicalSystem.h"
      13             : 
      14             : /**
      15             :  * Base class to compute activity coefficients for non-minerals and non-gases (since these species
      16             :  * do not have activity coefficients). Also computes the activity of water.
      17             :  */
      18             : class GeochemistryActivityCoefficients
      19             : {
      20             : public:
      21        1210 :   GeochemistryActivityCoefficients(){};
      22             : 
      23             :   bool operator==(const GeochemistryActivityCoefficients & /*rhs*/) const { return true; };
      24             : 
      25             :   /**
      26             :    * Sets internal parameters, such as the ionic strength and Debye-Huckel parameters, prior to
      27             :    * computing activity coefficients and activity of water.  If using a Debye-Huckel activity model,
      28             :    * you must ensure the ionic strength calculator (eg, maxIonicStrength) is set appropriately
      29             :    * before calling this function.
      30             :    * @param temperature the temperature in degC
      31             :    * @param mgd the Model Geochemical database
      32             :    * @param basis_species_molality Molalities of the basis species in mgd
      33             :    * @param eqm_species_molality Molalities of the equilibrium species in mgd
      34             :    * @param kin_species_molality Molalities of the kinetic species
      35             :    */
      36             :   virtual void setInternalParameters(Real temperature,
      37             :                                      const ModelGeochemicalDatabase & mgd,
      38             :                                      const std::vector<Real> & basis_species_molality,
      39             :                                      const std::vector<Real> & eqm_species_molality,
      40             :                                      const std::vector<Real> & kin_species_molality) = 0;
      41             : 
      42             :   /**
      43             :    * Computes and returns the activity of water.  Note that you will probably want to call
      44             :    * setInternalParameters prior to calling this method
      45             :    * @return the activity of water
      46             :    */
      47             :   virtual Real waterActivity() const = 0;
      48             : 
      49             :   /**
      50             :    * Compute the activity coefficients and store them in basis_activity_coef and eqm_activity_coef
      51             :    * Note:
      52             :    * - you will probably want to call setInternalParameters prior to calling this method
      53             :    * - the activity coefficient for water (basis species = 0) is not computed since it is
      54             :    * meaningless: use getWaterActivity() instead
      55             :    * - the activity coefficient for any mineral is not computed since minerals do not have activity
      56             :    * coefficients
      57             :    * - the activity coefficient for any gas is not computed since gases do not have activity
      58             :    * coefficients
      59             :    *  Hence, the elements in basis_activity_coef and eqm_activity_coef corresponding to
      60             :    * these species will be undefined after this method returns
      61             :    */
      62             :   virtual void buildActivityCoefficients(const ModelGeochemicalDatabase & mgd,
      63             :                                          std::vector<Real> & basis_activity_coef,
      64             :                                          std::vector<Real> & eqm_activity_coef) const = 0;
      65             : };