GeochemicalModelInterrogator.h

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

#pragma once

#include "GeochemicalModelDefinition.h"
#include "GeochemistrySpeciesSwapper.h"
#include "Output.h"
#include "UserObjectInterface.h"

class GeochemicalModelInterrogator : public Output, public UserObjectInterface
{
public:
  static InputParameters sharedParams();

  static InputParameters validParams();

  GeochemicalModelInterrogator(const InputParameters & parameters);

protected:
  virtual void output() override;

  ModelGeochemicalDatabase _mgd;
  GeochemistrySpeciesSwapper _swapper;
  const std::vector<std::string> _swap_out;
  const std::vector<std::string> _swap_in;
  const unsigned _precision;
  const enum class InterrogationChoiceEnum { REACTION, ACTIVITY, EQM_TEMPERATURE } _interrogation;
  const Real _temperature;
  const std::vector<std::string> _activity_species;
  const std::vector<Real> _activity_values;
  const std::string _equilibrium_species;

private:
  std::vector<std::string> eqmSpeciesOfInterest() const;

  void outputReaction(const std::string & eqm_species) const;

  void outputActivity(const std::string & eqm_species) const;

  void outputTemperature(const std::string & eqm_species) const;

  bool knownActivity(const std::string & species) const;

  Real getActivity(const std::string & species) const;

  Real solveForT(const DenseMatrix<Real> & reference_log10K, Real rhs) const;
};