species.h

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/* This file is part of Cloudy and is copyright (C)1978-2022 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */

#ifndef SPECIES_H_
#define SPECIES_H_

/*The species structure is used to hold information about a particular atom,ion or molecule
mentioned in the species.ini file.The name of the atom/ion/molecule is used to obtain the density
of molecules in the case of the Leiden Database and along with atomic number and ion stage the 
density of atoms/ions in the case of the CHIANTI database */
class species
{
public:
        species()
        {
                chLabel = NULL;
                database = "";
                dataset = "";
                index = INT_MAX;
                numLevels_max = -INT_MAX;
                setLevels = -1;
                numLevels_local = -INT_MAX;
                numLevels_masterlist = -1;
                fmolweight = realnum(0.);
                lgMolecular = false;
                fracType = realnum(0.);
                fracIsotopologue = realnum(0.);
                CoolTotal = 0.;
                lgActive = false;
                maxWN = 0.;
                lgLTE = false;
                lgPrtMatrix = false;
                lgImgMatrix = false;
        }
        ~species()
        {
                delete[] chLabel;
        }
        /*Name of the atom/ion/ molecule*/
        char *chLabel;
        /* Database origin */
        string database;
        /* nickname of alternate dataset, empty string for default set */
        string dataset;
        // index in chemistry
        long index;
        /*Actual Number of energy levels in the data file*/
        long numLevels_max;
        /*Number of levels defined in "species" command */
        long setLevels;
        /*Number of energy levels used locally*/
        long numLevels_local;
        long numLevels_masterlist;
        /*Molecular weight*/
        realnum fmolweight;
        /* is molecular? */
        bool lgMolecular;
        /* fraction in this "type" (e.g. para, ortho) */
        realnum fracType;
        /* chemical fractionation */
        realnum fracIsotopologue;
        double CoolTotal;
        bool lgActive;
        /* maximum wavenumber in chianti */
        double maxWN;
        bool lgLTE;
        bool lgPrtMatrix;
        bool lgImgMatrix;
};

struct t_pseudo_cont
{
        realnum wlLo;
        realnum wlHi;
        long nBins;
};

extern t_pseudo_cont pseudoContDef;

void db_basename_to_spectral( const string& chBasename, string &chElement,
                                char *chSpecLabel );

void parsespect(const char* chLabel, long& nelem, long& IonStg);
string makeChemical(long nelem, long ion);
void makeChemical(char* chLabelChemical, long nelem, long ion);

void spectral_to_chemical( char *chLabelSpec, const char* chLabelChem );

void spectral_to_chemical( string &chLabelSpec, const char* chLabelChem );

bool parse_chemical( const string &chLabelChem,
                        string &chElemMol, long &spCharge );

void chemical_to_spectral( const string &chLabelChem, string &chLabelSpec );

bool isSpeciesActive( const string &chSpecLabel );

bool isAtomicIonValid( const long element_index, const long spCharge );

bool isBareNucleus( const long element_index, const long spCharge );

#endif /* SPECIES_ */