mole_priv.h

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/* This file is part of Cloudy and is copyright (C)1978-2023 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */

#ifndef MOLE_PRIV_H_
#define MOLE_PRIV_H_

#include "container_classes.h"

class molecule;
class mole_reaction;
class chem_element;
class chem_nuclide;

namespace mole_priv {
        extern map <string,shared_ptr<molecule> > spectab;
        extern map <string,shared_ptr<mole_reaction> > reactab;
        extern map <string,shared_ptr<chem_element> > elemtab;
        extern map <string,shared_ptr<mole_reaction> > functab;
}

class GroupMap {
public:
        multi_arr<double,2> fion;
        valarray<double> molElems;
        void updateMolecules(const valarray<double> &b2);
        void setup(double *b0vec);
        GroupMap (size_t size)
        {
                molElems.resize( size );
                fion.reserve(size);
                for( unsigned long i = 0; i < size; ++i )
                        fion.reserve(i,size+1);
                fion.alloc();
        }
};

typedef map<string,shared_ptr<mole_reaction> >::iterator mole_reaction_i;
typedef map<string,shared_ptr<mole_reaction> >::const_iterator mole_reaction_ci;
typedef map<string,shared_ptr<molecule> >::iterator molecule_i;
typedef map<string,shared_ptr<chem_element> >::iterator chem_element_i;

extern vector<molecule *> groupspecies;

#define MAXREACTANTS 3
#define MAXPRODUCTS  4

/* Structure containing reaction data */
class mole_reaction {
 public:
        string label;
        int nreactants, nproducts, photon;
        molecule *reactants[MAXREACTANTS];
        molecule *rvector[MAXREACTANTS];
        molecule *rvector_excit[MAXREACTANTS];
        molecule *products[MAXPRODUCTS];
        molecule *pvector[MAXPRODUCTS];
        molecule *pvector_excit[MAXPRODUCTS];
        double reduced_mass, a, b, c;
        int udfastate;
        int source;
        long index;
        virtual double rk() const = 0;
        virtual mole_reaction* Create() const = 0;
        virtual const char *name() = 0;
        virtual ~mole_reaction() {};
};

enum udfastate {ABSENT, CORRECT, CONFLICT};

extern void mole_eval_balance(long int n, double *b, bool lgJac, multi_arr<double,2> &c);
extern double mole_solve( void );

extern void mole_eval_sources(long int num_total);

extern realnum mole_return_cached_species(const GroupMap &MoleMap);

extern double frac_H2star_hminus();

extern void mole_update_rks( void );

#endif /* MOLE_PRIV_H_ */