PorousFlowMassFractionAqueousEquilibriumChemistry.h

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//* This file is part of the MOOSE framework
//* https://www.mooseframework.org
//*
//* All rights reserved, see COPYRIGHT for full restrictions
//* https://github.com/idaholab/moose/blob/master/COPYRIGHT
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//* Licensed under LGPL 2.1, please see LICENSE for details
//* https://www.gnu.org/licenses/lgpl-2.1.html

#pragma once

#include "PorousFlowMassFraction.h"

class PorousFlowMassFractionAqueousEquilibriumChemistry : public PorousFlowMassFraction
{
public:
  static InputParameters validParams();

  PorousFlowMassFractionAqueousEquilibriumChemistry(const InputParameters & parameters);

protected:
  virtual void initQpStatefulProperties() override;
  virtual void computeQpProperties() override;

  Real stoichiometry(unsigned reaction_num, unsigned primary_num) const;

  virtual void computeQpSecondaryConcentrations();

  virtual void initQpSecondaryConcentrations();

  void findZeroConcentration(unsigned & zero_conc_index, unsigned & zero_count) const;

  virtual void dQpSecondaryConcentration_dprimary(unsigned reaction_num,
                                                  std::vector<Real> & dsc) const;

  virtual Real dQpSecondaryConcentration_dT(unsigned reaction_num) const;

  MaterialProperty<std::vector<Real>> & _sec_conc;

  MaterialProperty<std::vector<std::vector<Real>>> & _dsec_conc_dvar;

  const MaterialProperty<Real> & _temperature;

  const MaterialProperty<std::vector<Real>> & _dtemperature_dvar;

  const unsigned int _num_primary;

  const unsigned int _aq_ph;

  const unsigned int _aq_i;

  const unsigned int _num_reactions;

  const bool _equilibrium_constants_as_log10;

  const unsigned _num_equilibrium_constants;

  std::vector<const VariableValue *> _equilibrium_constants;

  const std::vector<Real> _primary_activity_coefficients;

  const std::vector<Real> _reactions;

  const std::vector<Real> _secondary_activity_coefficients;
};