species_pseudo_cont.cpp

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/* This file is part of Cloudy and is copyright (C)1978-2017 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */
/*SaveSpecies generate output for the save species command */
#include "cddefines.h"
#include "continuum.h"
#include "trace.h"
#include "save.h"
#include "radius.h"
#include "generic_state.h"
#include "mole.h"
#include "species.h"
#include "lines.h"
#include "lines_service.h"



t_pseudo_cont pseudoContDef;


enum intenType
{
        UNSET = 0,
        INWARD = 1,
        OUTWARD = 2,
        TOTAL = 3
};

STATIC string getIntenTypeStr( const int ipContType )
{
        DEBUG_ENTRY( "getIntenTypeStr()" );

        switch( ipContType )
        {
                case UNSET:
                        return "Not Set";
                case INWARD:
                        return "Inward";
                case OUTWARD:
                        return "Outward";
                case TOTAL:
                        return "Total";
                default:
                        TotalInsanity();
        }
}

void getSpecies( const string &speciesLabel, genericState &species )
{
        DEBUG_ENTRY( "getSpecies()" );

        vector<genericState> v = matchGeneric( speciesLabel.c_str(), false );
        if( v.size() != 1 )
        {
                fprintf( ioQQQ, "Error: Incorrect number of matches (%d) for species '%s'\n",
                                int(v.size()), speciesLabel.c_str() );
                cdEXIT( EXIT_FAILURE );
        }
        //      printf( "sp= '%s'\n", v[0].label().c_str() );
        species = v[0];
}



/*==============================================================================*/
/*                                 BASE CLASS                                   */
/*==============================================================================*/
class band_cont
{
protected:
        string speciesLabel;
        long int nBins;
        genericState species;
        vector<realnum> inten_inward,
                        inten_outward;
public:
        string label() const { return speciesLabel; }
        long bins() const { return nBins; }
protected:
        bool check_index( const long ibin ) const
        {
                return  (ibin < 0 || ibin >= nBins) ? false : true;
        }
        virtual void check_index_fatal( const long ibin ) const = 0;
        virtual void sumBand( double *sumOutward, double *sumInward ) const = 0;
public:
        void accumulate( bool lgReset, double dVeffAper );
        virtual realnum getWl( const long ibin ) const = 0;
        double getInten( const long ibin, const int ipContType ) const;
};

void band_cont::accumulate( bool lgReset = true, double dVeffAper = 1.0 )
{
        DEBUG_ENTRY( "band_cont::accumulate()" );

        // initialize
        if( lgReset )
        {
                for( long ibin = 0; ibin < nBins; ibin++ )
                {
                        inten_inward[ ibin ] = 0.;
                        inten_outward[ ibin ] = 0.;
                }
        }

        // integrate
        vector<double> sumOutward( nBins ), sumInward( nBins );

        sumBand( get_ptr(sumOutward), get_ptr(sumInward) );

        for( long ibin = 0; ibin < nBins; ibin++ )
        {
                inten_inward[ ibin ] += realnum(sumInward[ ibin ] * dVeffAper);
                inten_outward[ ibin ] += realnum(sumOutward[ ibin ] * dVeffAper);
        }
}

double band_cont::getInten( const long ibin, const int ipContType ) const
{
        DEBUG_ENTRY( "band_cont::getInten()" );

        check_index_fatal( ibin );

        double inten = 0.;
        switch( ipContType )
        {
                case INWARD:
                        inten = inten_inward[ ibin ];
                        break;
                case OUTWARD:
                        inten = inten_outward[ ibin ];
                        break;
                case TOTAL:
                        inten = inten_inward[ ibin ] + inten_outward[ ibin ];
                        break;
                default:
                        fprintf( ioQQQ, "Error: Illegal continuum type: %d\n",
                                        ipContType );
                        cdEXIT( EXIT_FAILURE );
                        break;
        }

        return inten;
}


/*==============================================================================*/
/*                              PSEUDO CONTINUA                                 */
/*==============================================================================*/
class pseudo_cont : public band_cont
{
private:
        double wlLo,
                wlHi;
        double log_wlLo,
                log_step;
        vector<realnum> wl;
public:
        void setup( string &label, double wlo, double whi, long nb );
private:
        void sumBand( double *sumOutward, double *sumInward ) const;
        void check_index_fatal( const long ibin ) const
        {
                if( ! check_index( ibin ) )
                {
                        fprintf( ioQQQ, "Error: Pseudo-continuum bin (%ld) "
                                        "for species '%s' "
                                        "out of range (0, %ld)\n",
                                        ibin,
                                        speciesLabel.c_str(),
                                        nBins-1
                                );
                        cdEXIT( EXIT_FAILURE );
                }
        }
public:
        realnum getWl( const long ibin ) const
        {
                check_index_fatal( ibin );
                double mid_wl = 0.5 * ( wl[ ibin ] + wl[ ibin+1 ] );
                return realnum( AnuUnit( realnum( RYDLAM/ mid_wl ) ) );
        }
};

void pseudo_cont::setup( string &label, double wlo, double whi, long nb )
{
        DEBUG_ENTRY( "pseudo_cont::setup()" );

        speciesLabel = label;
        wlLo = wlo;
        wlHi = whi;
        nBins = nb;
        wl.resize( nBins + 1 );
        inten_inward.resize( nBins );
        inten_outward.resize( nBins );

        log_step = log10( wlHi / wlLo ) / nBins;
        log_wlLo = log10( wlLo );
        for( long ibin = 0; ibin < nBins+1; ++ibin )
        {
                // bounds of cells in Angstroms
                wl[ ibin ] = exp10( log_wlLo + ibin*log_step );
                //      fprintf( stdout, "ibin= %ld\t wl= %g\n",
                //                      ibin, wl[ ibin ] );
        }

        getSpecies( speciesLabel, species );
        //      printf( "sp= '%s'\n", species.label().c_str() );
}

void pseudo_cont::sumBand( double *sumOutward, double *sumInward ) const
{
        DEBUG_ENTRY( "pseudo_cont::sumBand()" );

        for( long i=0; i<nBins; ++i )
        {
                sumOutward[i] = 0.;
                sumInward[i] = 0.;
        }

        if( density( species ) <= SMALLFLOAT )
                return;

        if( species.sp->lines == NULL )
        {
                fprintf( ioQQQ,
                        "WARNING: Species '%s' does not have any data for 'save species continuum'.\n",
                        species.label().c_str() );
                return;
        }

        double log_step_inv = 1. / log_step;

        for( TransitionProxy::iterator tr = species.sp->lines->begin();
                tr != species.sp->lines->end(); ++tr )
        {
                if( (*tr).WLAng() < wlLo || (*tr).WLAng() > wlHi )
                        continue;

                double bin = (log10( (*tr).WLAng() ) - log_wlLo) * log_step_inv;
                long ibin = long( bin );
                if( ! check_index( ibin ) )
                        continue;

                {
                        enum { DEBUG_BAND = false };
                        if( DEBUG_BAND && (*tr).Emis().xIntensity() > 0. )
                        {
                                fprintf( ioQQQ,
                                        "WLAng= %g\t wl(i)= %g\t wl(i+1)= %g\t "
                                        "bin= %g\t ibin= %ld\t inten= %g\t "
                                        "frac_inw= %g\n",
                                        (*tr).WLAng(),
                                        wl[ibin], wl[ibin+1],
                                        bin, ibin,
                                        (*tr).Emis().xIntensity(),
                                        (*tr).Emis().FracInwd() );
                        }
                }

                sumOutward[ ibin ] += (*tr).Emis().xIntensity() *
                        MAX2( 0., 1-(*tr).Emis().FracInwd() );
                sumInward[ ibin ] += (*tr).Emis().xIntensity() *
                        (*tr).Emis().FracInwd();
        }
}
/*============================================================================*/

static vector< pseudo_cont > PseudoCont;

STATIC void getPseudoIndex( const string &speciesLabel,
                                vector<pseudo_cont>::iterator &this_it )
{
        DEBUG_ENTRY( "getPseudoIndex()" );

        this_it = PseudoCont.end();

        for( vector<pseudo_cont>::iterator it = PseudoCont.begin();
                it != PseudoCont.end(); ++it )
        {
                //      fprintf( ioQQQ, "'%s'\t '%s'\n",
                //              speciesLabel.c_str(),
                //              (*it).label().c_str() );
                if( speciesLabel == (*it).label() )
                {
                        this_it = it;
                        break;
                }
        }
}

STATIC long getAdjPseudoIndex( const string &speciesLabel )
{
        DEBUG_ENTRY( "getAdjPseudoIndex()" );

        long index = -1;
        for( size_t jps = 0; jps < save.setPseudoCont.size(); jps++ )
        {
                //      fprintf( ioQQQ,
                //              "'%s'\t '%s'\n",
                //              speciesLabel.c_str(),
                //              save.setPseudoCont[ jps ].c_str() );
                if( speciesLabel == save.setPseudoCont[ jps ].speciesLabel )
                {
                        index = long( jps );
                }
        }

        return index;
}

STATIC void getPseudoWlRange( const string &speciesLabel,
                        double &wlLo, double &wlHi, long &nBins )
{
        DEBUG_ENTRY( "getPseudoWlRange()" );

        wlLo = pseudoContDef.wlLo;
        wlHi = pseudoContDef.wlHi;
        nBins = pseudoContDef.nBins;

        long index = getAdjPseudoIndex( speciesLabel );

        if( index >= 0 && index < long(save.setPseudoCont.size()) )
        {
                wlLo = save.setPseudoCont[ index ].wlLo;
                wlHi = save.setPseudoCont[ index ].wlHi;
                nBins = save.setPseudoCont[ index ].nBins;
        }

        //      fprintf( stdout,
        //              "'%s'\t xLamLow = %g\t xLamHi = %g\t nBins = %ld\n",
        //              speciesLabel.c_str(), wlLo, wlHi, nBins );
}

STATIC void PseudoContCreate( long ips )
{
        DEBUG_ENTRY( "PseudoContCreate()" );

        double wlLo,
                wlHi;
        long int nBins;

        getPseudoWlRange( save.contSaveSpeciesLabel[ ips ],
                wlLo, wlHi, nBins );

        PseudoCont[ ips ].setup( save.contSaveSpeciesLabel[ ips ],
                wlLo, wlHi, nBins );
        return;
}

void SpeciesPseudoContCreate()
{
        DEBUG_ENTRY( "PseudoContCreate()" );

        if( PseudoCont.size() != 0 )
                return;

        PseudoCont.resize( save.contSaveSpeciesLabel.size() );

        for( size_t ips = 0; ips < save.contSaveSpeciesLabel.size(); ips++ )
        {
                PseudoContCreate( ips );
        }
}

/*============================================================================*/

void SpeciesPseudoContAccum()
{
        DEBUG_ENTRY( "PseudoContAccum()" );

        if( LineSave.ipass != 1 )
                return;

        for( vector<pseudo_cont>::iterator it = PseudoCont.begin();
                it != PseudoCont.end(); ++it )
        {
                (*it).accumulate( nzone == 1, radius.dVeffAper );
        }
}

/*============================================================================*/

STATIC long resolveSpecType( const char *saveSpec )
{
        DEBUG_ENTRY( "resolveSpecType()" );

        long ipContType = UNSET;
        if( strcmp( saveSpec, "CONi" ) == 0 )
        {
                ipContType = INWARD;
        }
        else if( strcmp( saveSpec, "CONo" ) == 0 )
        {
                ipContType = OUTWARD;
        }
        else if( strcmp( saveSpec, "CONt" ) == 0 )
        {
                ipContType = TOTAL;
        }
        return ipContType;
}

void SaveSpeciesPseudoCont( const long ipPun, const string &speciesLabel )
{
        DEBUG_ENTRY( "SaveSpeciesPseudoCont()" );

        vector<pseudo_cont>::iterator it;
        getPseudoIndex( speciesLabel, it );
        if( it == PseudoCont.end() )
        {
                fprintf( ioQQQ,
                        "Error: Species continuum data unmatched for species '%s'\n",
                        speciesLabel.c_str() );
                cdEXIT( EXIT_FAILURE );
        }

        if( save.punarg[ipPun][0] == 1 )
        {
                long ipContType = resolveSpecType( save.chSaveArgs[ ipPun ] );

                // row format used for grids - one time print of wavelength grid first
                if( save.lgSaveHeader(ipPun) )
                {
                        // one time print of continuum header
                        fprintf( save.params[ipPun].ipPnunit,
                                "#%s ", speciesLabel.c_str() );
                        switch( ipContType )
                        {
                                case INWARD:
                                        fprintf( save.params[ipPun].ipPnunit, "inward" );
                                        break;
                                case OUTWARD:
                                        fprintf( save.params[ipPun].ipPnunit, "outward" );
                                        break;
                                case TOTAL:
                                        fprintf( save.params[ipPun].ipPnunit, "total" );
                                        break;
                                default:
                                        TotalInsanity();
                        }
                        fprintf( save.params[ipPun].ipPnunit,
                                ": Energy\t%s Int[erg cm-2 s-1]\n",
                                getIntenTypeStr( ipContType ).c_str() );

                        for( long ibin = 0; ibin < (*it).bins(); ibin++ )
                        {
                                if( ibin > 0 )
                                        fprintf( save.params[ipPun].ipPnunit, "\t" );
                                fprintf( save.params[ipPun].ipPnunit,
                                        "%.5e",
                                        (*it).getWl( ibin ) );
                        }
                        fprintf( save.params[ipPun].ipPnunit, "\n");
                        save.SaveHeaderDone(ipPun);
                }

                /* give intensities */
                //      fprintf( save.params[ipPun].ipPnunit, "%s\t",
                //              getIntenTypeStr( ipContType ).c_str() );
                for( long ibin = 0; ibin < (*it).bins(); ibin++ )
                {
                        fprintf( save.params[ipPun].ipPnunit, "%e",
                                (*it).getInten( ibin, ipContType ));
                        if( ibin < (*it).bins()-1 )
                        {
                                fprintf( save.params[ipPun].ipPnunit, "\t" );
                        }
                }
                fprintf( save.params[ipPun].ipPnunit, "\n");
         }
         else if( save.punarg[ipPun][0] == 2 )
         {
                // the default, four columns, wl, total, inward, outward
                // one time print of header
                if( save.lgSaveHeader(ipPun) )
                {
                        fprintf( save.params[ipPun].ipPnunit,
                                "#%s ", speciesLabel.c_str() );
                        fprintf( save.params[ipPun].ipPnunit,
                                "wl\ttotal\tinward\toutward\n" );
                        save.SaveHeaderDone(ipPun);
                }
                //      printf("ips= %ld\tbins= %ld\n", ips, PseudoCont[ ips ].bins());
                for( long ibin = 0; ibin < (*it).bins(); ibin++ )
                {
                        fprintf( save.params[ipPun].ipPnunit, "%.5f",
                                (*it).getWl( ibin ) );
                        fprintf( save.params[ipPun].ipPnunit, "\t%e",
                                (*it).getInten( ibin, TOTAL ) );
                        fprintf( save.params[ipPun].ipPnunit, "\t%e",
                                (*it).getInten( ibin, INWARD ) );
                        fprintf( save.params[ipPun].ipPnunit, "\t%e",
                                (*it).getInten( ibin, OUTWARD ) );
                        fprintf( save.params[ipPun].ipPnunit, "\n");
                }
        }
}



/*==============================================================================*/
/*                                      BANDS                                   */
/*==============================================================================*/
class bands_file
{
private:
        string fileBands;
        vector<realnum> prt_wl,
                        wlLo,
                        wlHi;
        long nBands;
public:
        void setup( const string &fname )
        {
                fileBands = fname;
        }
        string bandFilename() const
        {
                return fileBands;
        }
        bool load();
        long get_nBands() const
        {
                return nBands;
        }
        realnum getWl( const long iband ) const
        {
                return double( prt_wl[ iband ] );
        }
        realnum getWlLo( const long iband ) const
        {
                return wlLo[ iband ];
        }
        realnum getWlHi( const long iband ) const
        {
                return wlHi[ iband ];
        }
};

bool bands_file::load()
{
        DEBUG_ENTRY( "bands_file::load()" );

        /* get FeII band data */
        if( trace.lgTrace )
        {
                fprintf( ioQQQ, " BandsCreate opening %s:", fileBands.c_str() );
        }

        FILE *ioDATA = open_data( fileBands.c_str(), "r" );

        /* now count how many bands are in the file */
        nBands = 0;

        char chLine[FILENAME_PATH_LENGTH_2];

        if( fileBands == "FeII_bands.ini" )
        { 
                /* first line is a version number and does not count */
                char chLine[FILENAME_PATH_LENGTH_2];
                if( read_whole_line( chLine , (int)sizeof(chLine) , ioDATA ) == NULL )
                {
                        fprintf( ioQQQ, " BandsCreate could not read first line of %s.\n",
                                fileBands.c_str() );
                        return false;
                }
        }

        while( read_whole_line( chLine , (int)sizeof(chLine) , ioDATA ) != NULL )
        {
                /* we want to count the lines that do not start with #
                 * since these contain data */
                if( chLine[0] != '#')
                        ++nBands;
        }

        /* now rewind the file so we can read it a second time*/
        if( fseek( ioDATA , 0 , SEEK_SET ) != 0 )
        {
                fprintf( ioQQQ, " BandsCreate could not rewind %s.\n",
                        fileBands.c_str() );
                return false;
        }

        prt_wl.resize( nBands );
        wlLo.resize( nBands );
        wlHi.resize( nBands );

        /* first line is a version number - now confirm that it is valid */
        if( fileBands == "FeII_bands.ini" )
        {
                if( read_whole_line( chLine , (int)sizeof(chLine) , ioDATA ) == NULL )
                {
                        fprintf( ioQQQ, " BandsCreate could not read first line of %s.\n",
                                fileBands.c_str() );
                        return false;
                }
                {
                        long i = 1;
                        const long int iyr = 9, imo=6 , idy = 11;
                        long iyrread, imoread , idyread;
                        bool lgEOL;
                        iyrread = (long)FFmtRead(chLine,&i,sizeof(chLine),&lgEOL);
                        imoread = (long)FFmtRead(chLine,&i,sizeof(chLine),&lgEOL);
                        idyread = (long)FFmtRead(chLine,&i,sizeof(chLine),&lgEOL);

                        if(( iyrread != iyr ) ||
                          (  imoread != imo ) ||
                          (  idyread != idy ) )
                        {
                                fprintf( ioQQQ, 
                                        " PROBLEM BandsCreate: the version of %s is not the "
                                        "current version.\n",
                                        fileBands.c_str() );
                                fprintf( ioQQQ, 
                                        "         BandsCreate: I expected the magic numbers %li %li %li "
                                        "but found %li %li %li.\n", 
                                        iyr, imo , idy ,iyrread, imoread , idyread  );
                                return false;
                        }
                }
        }

        /* now read in data again, but save it this time */
        long k = 0;
        while( read_whole_line( chLine , (int)sizeof(chLine) , ioDATA ) != NULL )
        {
                bool lgEOL;

                /* we want to count the lines that do not start with #
                 * since these contain data */
                if( chLine[0] != '#')
                {
                        long i = 1;
                        prt_wl[k] = (realnum)FFmtRead(chLine,&i,sizeof(chLine),&lgEOL);
                        if( lgEOL )
                        {
                                fprintf( ioQQQ, " There should have been a number on this band column 1.   Sorry.\n" );
                                fprintf( ioQQQ, "string==%s==\n" ,chLine );
                                return false;
                        }
                        wlLo[k] = (realnum)FFmtRead(chLine,&i,sizeof(chLine),&lgEOL);
                        if( lgEOL )
                        {
                                fprintf( ioQQQ, " There should have been a number on this band column 2.   Sorry.\n" );
                                fprintf( ioQQQ, "string==%s==\n" ,chLine );
                                return false;
                        }
                        wlHi[k] = (realnum)FFmtRead(chLine,&i,sizeof(chLine),&lgEOL);
                        if( lgEOL )
                        {
                                fprintf( ioQQQ, " There should have been a number on this band column 3.   Sorry.\n" );
                                fprintf( ioQQQ, "string==%s==\n" ,chLine );
                                return false;
                        }
                        /* fprintf(ioQQQ,
                                " band data %f %f %f \n",
                                prt_wl[k], wlLo[k],wlHi[k] ); */
                        ++k;
                }
        }
        /* now validate this incoming data */
        for( long i=0; i < nBands; ++i )
        {
                /* make sure all are positive */
                if( prt_wl[i] <=0. || wlLo[i] <=0. || wlHi[i] <=0. )
                {
                        fprintf( ioQQQ, " band %li has none positive entry.\n",i );
                        return false;
                }
                /* make sure bands bounds are in correct order, shorter - longer wavelength*/
                if( wlLo[i] >= wlHi[i] )
                {
                        fprintf( ioQQQ, " band %li has improper bounds.\n" ,i );
                        return false;
                }
        }

        fclose(ioDATA);

        /* return success */
        return true;
}

/*==============================================================================*/
static vector<bands_file> Bands;

STATIC void findBandsFile( const string &filename,
                                vector<bands_file>::iterator &this_it )
{
        DEBUG_ENTRY( "findBandsFile()" );

        this_it = Bands.end();
        for( vector<bands_file>::iterator it = Bands.begin();
                it != Bands.end(); ++it )
        {
                if( (*it).bandFilename() == filename )
                {
                        this_it = it;
                        break;
                }
        }
}

STATIC void addBandsFile( const string &filename,
                                vector<bands_file>::iterator &it )
{
        DEBUG_ENTRY( "addBandsFile()" );

        findBandsFile( filename, it );

        if( it == Bands.end() )
        {
                bands_file b_tmp;
                b_tmp.setup( filename );
                b_tmp.load();
                Bands.push_back( b_tmp );
                it = Bands.end();
                --it;   // iterator pointer to last vector element
        }
}



/*==============================================================================*/
/*                              SPECIES BAND EMISSION                           */
/*==============================================================================*/
class species_bands : public band_cont
{
private:
        string bandLabel,
                comment;
        vector<bands_file>::iterator bands_it;
public:
        void setup( const string &splab, vector<bands_file>::iterator it )
        {
                speciesLabel = splab;
                getSpecies( splab, species );
                //      printf("species: '%s'\n", species.label().c_str());

                bands_it = it;
                nBins = (*bands_it).get_nBands();
                inten_inward.resize( nBins );
                inten_outward.resize( nBins );

                for( long iband = 0; iband < nBins; ++iband )
                {
                        inten_inward[ iband ] = 0.;
                        inten_outward[ iband ] = 0.;
                }
        }
private:
        void check_index_fatal( const long iband ) const
        {
                if( ! check_index( iband ) )
                {
                        fprintf( ioQQQ, "Error: Band (%ld) "
                                        "for species '%s' "
                                        "from file '%s' "
                                        "out of range (0, %ld)\n",
                                        iband,
                                        speciesLabel.c_str(),
                                        (*bands_it).bandFilename().c_str(),
                                        nBins-1
                                );
                        cdEXIT( EXIT_FAILURE );
                }
        }
        void sumBand( double *sumOutward, double *sumInward ) const;
public:
        void insert();
public:
        string bandFilename() const { return (*bands_it).bandFilename(); }
        realnum getWl( const long iband ) const
        {
                check_index_fatal( iband );
                return (*bands_it).getWl( iband );
        }
        realnum getWlLo( const long iband ) const
        {
                check_index_fatal( iband );
                return (*bands_it).getWlLo( iband );
        }
        realnum getWlHi( const long iband ) const
        {
                check_index_fatal( iband );
                return (*bands_it).getWlHi( iband );
        }
};

void species_bands::sumBand( double *sumOutward, double *sumInward ) const
{
        DEBUG_ENTRY( "species_bands::sumBand()" );

        for( long i=0; i<nBins; ++i )
        {
                sumOutward[i] = 0.;
                sumInward[i] = 0.;
        }

        if( density( species ) <= SMALLFLOAT )
                return;

        if( species.sp->lines == NULL )
        {
                fprintf( ioQQQ,
                        "WARNING: Species '%s' does not have any data for 'save species bands'.\n",
                        species.label().c_str() );
                return;
        }

        for( TransitionProxy::iterator tr = species.sp->lines->begin();
                tr != species.sp->lines->end(); ++tr )
        {
                for( long iband = 0; iband < nBins; ++iband )
                {
                        if( (*tr).WLAng() >= getWlLo( iband ) &&
                                (*tr).WLAng() < getWlHi( iband ) )
                        {
                                sumOutward[ iband ] += (*tr).Emis().xIntensity() *
                                        MAX2( 0., 1-(*tr).Emis().FracInwd() );
                                sumInward[ iband ] += (*tr).Emis().xIntensity() *
                                        (*tr).Emis().FracInwd();
                        }
                }
        }
}

void species_bands::insert()
{
        DEBUG_ENTRY( "species_bands::insert()" );

        if( bandLabel.length() == 0 || comment.length() == 0 )
        {
                string spectralLabel;
                chemical_to_spectral( speciesLabel, spectralLabel );
                //      printf("spectralLabel = '%s'\n", spectralLabel.c_str());
                bandLabel = spectralLabel + "b";
                comment = spectralLabel + " emission in bands defined in " +
                                (*bands_it).bandFilename();
        }

        for( long iband = 0; iband < nBins; iband++ )
        {
                long ipnt;
                PntForLine( double( getWl( iband ) ), bandLabel.c_str(), &ipnt );
                lindst( inten_inward[ iband ] + inten_outward[ iband ],
                        getWl( iband ),
                        bandLabel.c_str(),
                        ipnt, 't', false,
                        (" total " + comment ).c_str() );
                lindst( inten_inward[ iband ],
                        getWl( iband ),
                        "Inwd",
                        ipnt, 't', false,
                        (" inward " + comment ).c_str() );
        }
}
/*============================================================================*/

static vector<species_bands> SpecBands;

STATIC void getSpecBandsIndex( const string &speciesLabel, const string &fileBands,
                                 vector<species_bands>::iterator &this_it )
{
        DEBUG_ENTRY( "getSpecBandsIndex()" );

        this_it = SpecBands.end();

        for( vector<species_bands>::iterator it = SpecBands.begin();
                it != SpecBands.end(); ++it )
        {
                if( speciesLabel == (*it).label() &&
                        fileBands == (*it).bandFilename() )
                {
                        this_it = it;
                        break;
                }
        }
}

/*============================================================================*/

void SpeciesBandsCreate()
{
        DEBUG_ENTRY( "SpeciesBandsCreate()" );

        // Already initialized
        if( SpecBands.size() != 0 )
                return;

        for( vector<save_species_bands>::iterator it = save.specBands.begin();
                it != save.specBands.end(); ++it )
        {
                vector<bands_file>::iterator b_it;
                addBandsFile( (*it).filename, b_it );

                species_bands sb_tmp;
                sb_tmp.setup( (*it).speciesLabel, b_it );
                SpecBands.push_back( sb_tmp );
        }
}

/*============================================================================*/

void SpeciesBandsAccum()
{
        DEBUG_ENTRY( "SpeciesBandsAccum()" );

        for( vector<species_bands>::iterator it = SpecBands.begin();
                it != SpecBands.end(); ++it )
        {
                (*it).accumulate();
                (*it).insert();
        }
}

/*============================================================================*/


void SaveSpeciesBands( const long ipPun, const string &speciesLabel,
                        const string &fileBands )
{
        DEBUG_ENTRY( "SaveSpeciesBands()" );

        vector<species_bands>::iterator it;
        getSpecBandsIndex( speciesLabel, fileBands, it );
        if( it == SpecBands.end() )
        {
                fprintf( ioQQQ,
                        "Error: Species band data unmatched for species "
                        "'%s' and bands from file '%s'\n",
                        speciesLabel.c_str(), fileBands.c_str() );
                cdEXIT( EXIT_FAILURE );
        }

        if( save.lgSaveHeader(ipPun) )
        {
                // one time print of header
                fprintf( save.params[ipPun].ipPnunit, "#Wl(A)\t Intensity: Total\t Inward\t Outward\n" );
                save.SaveHeaderDone(ipPun);
        }

        for( long iband = 0; iband < (*it).bins(); iband++ )
        {
                fprintf( save.params[ipPun].ipPnunit, "%g",
                        (*it).getWl( iband ) );
                fprintf( save.params[ipPun].ipPnunit, "\t%e",
                        (*it).getInten( iband, TOTAL ) );
                fprintf( save.params[ipPun].ipPnunit, "\t%e",
                        (*it).getInten( iband, INWARD ) );
                fprintf( save.params[ipPun].ipPnunit, "\t%e",
                        (*it).getInten( iband, OUTWARD ) );
                fprintf( save.params[ipPun].ipPnunit, "\n" );
        }
}