molcol.cpp

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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 */
/*molcol generate and print molecular column densities */
#include "cddefines.h"
#include "molcol.h"
#include "radius.h"
#include "h2.h"
#include "mole.h"
#include "prt.h"

void molcol(
        const char *chLabel,
        /* file for printout */
        FILE *ioMEAN )
{
        long int i;

        DEBUG_ENTRY( "molcol()" );

        // Call column density routines for individual diatom models
        for( diatom_iter diatom = diatoms.begin(); diatom != diatoms.end(); ++diatom )
                (*diatom)->H2_Colden( chLabel );

        if( strcmp(chLabel,"ZERO") == 0 )
        {
                /*  zero out the column densities */
                for( i=0; i < mole_global.num_calc; i++ )
                {
                        mole.species[i].column = 0.;
                }
        }

        else if( strcmp(chLabel,"ADD ") == 0 )
        {
                /*  add together column densities */
                for( i=0; i < mole_global.num_calc; i++ )
                {
                        mole.species[i].column += (realnum)(mole.species[i].den*radius.drad_x_fillfac);
                }
        }

        else if( strcmp(chLabel,"PRIN") == 0 )
        {
                bool lgFirstPrint = true;
                /*  print the molecular column densities */
                int j=0;
                chem_nuclide *heavyAtom = null_nuclide;
                for( i=0; i < mole_global.num_calc; i++ )
                {
                        if(mole.species[i].location == NULL && ( !mole_global.list[i]->isMonatomic() || !mole_global.list[i]->lgGas_Phase ) && mole.species[i].global()->n_react > 0 )
                        {
                                chem_nuclide* lastHeavyAtom = heavyAtom;
                                heavyAtom = mole_global.list[i]->heavyAtom();
                                int len = 11+CHARS_SPECIES;
                                if(j+len > NCOLMAX || heavyAtom != lastHeavyAtom)
                                {
                                        fprintf( ioMEAN, "\n" );
                                        if (heavyAtom != lastHeavyAtom)
                                        {
                                                fprintf ( ioMEAN, "==== %-*.*s compounds ====",
                                                                CHARS_ISOTOPE_SYM, CHARS_ISOTOPE_SYM, heavyAtom->label().c_str() );
                                                if( lgFirstPrint )
                                                {
                                                        fprintf ( ioMEAN, "           Log10 column densities [cm^-2]");
                                                        lgFirstPrint = false;
                                                }
                                                fprintf(ioMEAN, "\n");
                                        }
                                        j = 0;
                                }
                                fprintf( ioMEAN, "   %-*.*s:", CHARS_SPECIES, CHARS_SPECIES, mole_global.list[i]->label.c_str() );
                                fprintf( ioMEAN, "%7.3f",log10(MAX2(SMALLFLOAT,mole.species[i].column )));
                                j+=len; 
                        }
                }
                if (j != 0)
                        fprintf( ioMEAN, "\n" );
        }

        else
        {
                fprintf( ioMEAN, " molcol does not understand the label %4.4s\n", 
                  chLabel );
                cdEXIT(EXIT_FAILURE);
        }
        return;

}