save_opacity.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 */
/*save_opacity save total opacity in any element, save opacity command */
#include "cddefines.h"
#include "iso.h"
#include "rfield.h"
#include "ipoint.h"
#include "continuum.h"
#include "opacity.h"
#include "dense.h"
#include "yield.h"
#include "atmdat_adfa.h"
#include "abund.h"
#include "heavy.h"
#include "elementnames.h"
#include "save.h"
#include "freebound.h"
#include "species.h"

/* print final information about where opacity files are */
STATIC void prtPunOpacSummary(void);

void save_opacity(FILE * ioPUN, 
  long int ipPun)
{
        /* this will be the file name for opacity output */
        char chFileName[FILENAME_PATH_LENGTH_2];        

        /* this is its pointer */
        FILE *ioFILENAME;

        char chNumbers[31][3] = {"0","1","2","3","4","5","6","7","8","9",
                "10","11","12","13","14","15","16","17","18","19",
                "20","21","22","23","24","25","26","27","28","29","30"};

        long int i, 
          ilow, 
          ion, 
          ipS, 
          j, 
          nelem;

        double ener, 
          ener3;

        DEBUG_ENTRY( "save_opacity()" );

        /* this flag says to redo the static opacities */
        opac.lgRedoStatic = true;

        /* save total opacity in any element, save opacity command
         * ioPUN is ioPUN unit number, ipPun is pointer within stack of punches */

        if( strcmp(save.chOpcTyp[ipPun],"TOTL") == 0 )
        /* total opacity */
        {
                for( j=0; j < rfield.nflux; j++ )
                {
                        fprintf( ioPUN, "%12.4e\t%10.2e\t%10.2e\t%10.2e\t%10.2e\t%4.4s\n", 
                          AnuUnit(rfield.anu(j)),
                          opac.opacity_abs[j]+opac.OpacStatic[j] + opac.opacity_sct[j], 
                          opac.opacity_abs[j]+opac.OpacStatic[j], 
                          opac.opacity_sct[j], 
                          opac.opacity_sct[j]/MAX2(1e-37,opac.opacity_sct[j]+opac.opacity_abs[j]+opac.OpacStatic[j]), 
                          rfield.chContLabel[j].c_str() );
                }

                fprintf( ioPUN, "\n" );
        }

        else if( strcmp(save.chOpcTyp[ipPun],"BREM") == 0 )
        /* bremsstrahlung opacity */
        {
                for( j=0; j < rfield.nflux; j++ )
                {
                        fprintf( ioPUN, "%.5e\t%.3e\t%.3e\n", 
                                 AnuUnit(rfield.anu(j)),
                                 opac.FreeFreeOpacity[j],
                                 pow2(dense.eden)*opac.eeFreeFreeOpacity[j] );
                }
        }

        /* subshell photo cross sections */
        else if( strcmp(save.chOpcTyp[ipPun],"SHEL") == 0 )
        {
                nelem = (long)save.punarg[ipPun][0];
                ion = (long)save.punarg[ipPun][1];
                ipS = (long)save.punarg[ipPun][2];
                for( i=opac.ipElement[nelem-1][ion-1][ipS-1][0]-1; 
                  i < opac.ipElement[nelem-1][ion-1][ipS-1][1]; i++ )
                {
                        fprintf( ioPUN, 
                                "%11.3e %11.3e\n", rfield.anu(i), 
                          opac.OpacStack[i-opac.ipElement[nelem-1][ion-1][ipS-1][0]+
                          opac.ipElement[nelem-1][ion-1][ipS-1][2]] );
                }
        }

        else if( strcmp(save.chOpcTyp[ipPun],"FINE") == 0 )
        {
                /* the fine opacity array */
                realnum sum;
                long int k, nu_hi , nskip;
                if( save.punarg[ipPun][0] > 0. )
                {
                        /* possible lower bounds to energy range - will be zero if not set */
                        j = ipFineCont( save.punarg[ipPun][0] );
                }
                else
                {
                        j = 0;
                }

                /* upper limit */
                if( save.punarg[ipPun][1]> 0. )
                {
                        nu_hi = ipFineCont( save.punarg[ipPun][1]);
                }
                else
                {
                        nu_hi = rfield.nfine;
                }

                nskip = (long)abs(save.punarg[ipPun][2]);
                nskip = MAX2( 1, nskip );

                for( i=j; i<nu_hi; i+=nskip )
                {
                        sum = 0;
                        for( k=0; k<nskip; ++k )
                        {
                                sum += rfield.fine_opac_zone[i+k];
                        }
                        sum /= nskip;
                        // ALL key -> report all, even zero
                        if( sum > 0.  ||  save.punarg[ipPun][2]<0)
                                fprintf(ioPUN,"%.5e\t%.3e\n",
                                        AnuUnit( rfield.fine_anu[i+k/2] ),      sum );
                }
        }

        /* figure for hazy */
        else if( strcmp(save.chOpcTyp[ipPun],"FIGU") == 0 )
        {
                nelem = 0;
                for( i=iso_sp[ipH_LIKE][ipHYDROGEN].fb[0].ipIsoLevNIonCon-1; i < (iso_sp[ipHE_LIKE][ipHELIUM].fb[0].ipIsoLevNIonCon - 1); i++ )
                {
                        ener = rfield.anu(i)*0.01356;
                        ener3 = 1e24*POW3(ener);
                        fprintf( ioPUN, 
                                "%12.4e%12.4e%12.4e%12.4e%12.4e\n", 
                          rfield.anu(i), ener, 
                          opac.OpacStack[i-iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH1s].ipIsoLevNIonCon+ iso_sp[ipH_LIKE][nelem].fb[ipH1s].ipOpac]*ener3, 
                          0., 
                          (opac.opacity_abs[i]+opac.OpacStatic[i])/ dense.gas_phase[ipHYDROGEN]*ener3 );
                }

                for( i=iso_sp[ipHE_LIKE][ipHELIUM].fb[0].ipIsoLevNIonCon-1; i < rfield.nflux_with_check; i++ )
                {
                        ener = rfield.anu(i)*0.01356;
                        ener3 = 1e24*POW3(ener);
                        fprintf( ioPUN, 
                                "%12.4e%12.4e%12.4e%12.4e%12.4e\n", 
                          rfield.anu(i), 
                          ener, 
                          opac.OpacStack[i-iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH1s].ipIsoLevNIonCon+ iso_sp[ipH_LIKE][nelem].fb[ipH1s].ipOpac]*ener3, 
                          opac.OpacStack[i-iso_sp[ipHE_LIKE][ipHELIUM].fb[0].ipIsoLevNIonCon+ opac.iophe1[0]]*dense.gas_phase[ipHELIUM]/dense.gas_phase[ipHYDROGEN]*ener3, 
                          (opac.opacity_abs[i]+opac.OpacStatic[i])/dense.gas_phase[ipHYDROGEN]*ener3 );
                }
        }

        /* photoionization data table for AGN */
        else if( strcmp(save.chOpcTyp[ipPun]," AGN") == 0 )
        {
                /* now do loop over temp, but add elements */
                for( nelem=ipLITHIUM; nelem<LIMELM; ++nelem )
                {
                        /* this list of elements included in the AGN tables is defined in zeroabun.c */
                        if( abund.lgAGN[nelem] )
                        {
                                for( ion=0; ion<=nelem; ++ion )
                                {
                                        /* number of bound electrons */
                                        long nelec = nelem+1 - ion;
                                        fprintf( ioPUN, "%s ", makeChemical( nelem, nelec ).c_str() );
                                        /*fprintf(ioPUN,"\t%.2f\n", Heavy.Valence_IP_Ryd[nelem][ion] );*/

                                        /* now loop over all shells */
                                        for( long nshell=0; nshell < Heavy.nsShells[nelem][ion]; nshell++ )
                                        {
                                                /* shell designation */
                                                fprintf(ioPUN,"\t%s",Heavy.chShell[nshell] );

                                                /* ionization potential of shell */
                                                fprintf(ioPUN,"\t%.2f" ,
                                                        t_ADfA::Inst().ph1(nshell,nelec-1,nelem,0)/EVRYD);

                                                /* set lower and upper limits to this range */
                                                long ipop = opac.ipElement[nelem][ion][nshell][2];
                                                fprintf(ioPUN,"\t%.2f",opac.OpacStack[ipop-1]/1e-18);
                                                for( i=0; i < t_yield::Inst().nelec_eject(nelem,ion,nshell); ++i )
                                                {
                                                        fprintf(ioPUN,"\t%.2f",
                                                                t_yield::Inst().elec_eject_frac(nelem,ion,nshell,i));
                                                }
                                                fprintf(ioPUN,"\n");
                                        }

                                }
                        }
                }
        }

        /* hydrogen */
        else if( strcmp(save.chOpcTyp[ipPun],"HYDR") == 0 )
        {
                nelem = ipHYDROGEN;
                /* zero out the opacity arrays */
                OpacityZero();

                OpacityAdd1SubshellInduc(iso_sp[ipH_LIKE][nelem].fb[ipH1s].ipOpac,iso_sp[ipH_LIKE][nelem].fb[ipH1s].ipIsoLevNIonCon,
                  rfield.nflux_with_check,1.,0.,'v');
                ilow = Heavy.ipHeavy[nelem][0];

                /* start filename for output */
                strcpy( chFileName , elementnames.chElementNameShort[0] );

                /* continue filename with ionization stage */
                strcat( chFileName , chNumbers[1] );

                /* end it with string ".opc", name will be of form HYDR.opc */
                strcat( chFileName , ".opc" );

                /* now try to open it for writing */
                ioFILENAME = open_data( chFileName, "w" );
                for( j=ilow; j <= rfield.nflux_with_check; j++ )
                {
                        /* photon energy in rydbergs */
                        PrintE93( ioFILENAME , rfield.anu(j-1)*EVRYD );
                        fprintf( ioFILENAME , "\t");
                        /* cross section in megabarns */
                        PrintE93( ioFILENAME, (opac.opacity_abs[j-1]+opac.OpacStatic[j-1])/1e-18 );
                        fprintf( ioFILENAME , "\n");
                }

                fclose( ioFILENAME );
                prtPunOpacSummary();
                cdEXIT(EXIT_SUCCESS);
        }

        /* helium */
        else if( strcmp(save.chOpcTyp[ipPun],"HELI") == 0 )
        {
                /* atomic helium first, HELI1.opc */
                nelem = ipHELIUM;
                OpacityZero();
                OpacityAdd1SubshellInduc(opac.iophe1[0],iso_sp[ipHE_LIKE][ipHELIUM].fb[0].ipIsoLevNIonCon,rfield.nflux,1.,0.,'v');
                ilow = Heavy.ipHeavy[nelem][0];

                /* start filename for output */
                strcpy( chFileName , elementnames.chElementNameShort[1] );

                /* continue filename with ionization stage */
                strcat( chFileName , chNumbers[1] );

                /* end it wil .opc, name will be of form HYDR.opc */
                strcat( chFileName , ".opc" );

                /* now try to open it for writing */
                ioFILENAME = open_data( chFileName, "w" );
                for( j=ilow; j <= rfield.nflux_with_check; j++ )
                {
                        /* photon energy in rydbergs */
                        PrintE93( ioFILENAME , rfield.anu(j-1)*EVRYD );
                        fprintf( ioFILENAME , "\t");
                        /* cross section in megabarns */
                        PrintE93( ioFILENAME, (opac.opacity_abs[j-1]+opac.OpacStatic[j-1])/1e-18 );
                        fprintf( ioFILENAME , "\n");
                }
                fclose( ioFILENAME );

                /* now do helium ion, HELI2.opc */
                OpacityZero();
                OpacityAdd1SubshellInduc(iso_sp[ipH_LIKE][1].fb[ipH1s].ipOpac,iso_sp[ipH_LIKE][1].fb[ipH1s].ipIsoLevNIonCon,rfield.nflux_with_check,1.,0.,'v');
                ilow = Heavy.ipHeavy[nelem][1];

                /* start filename for output */
                strcpy( chFileName , elementnames.chElementNameShort[1] );

                /* continue filename with ionization stage */
                strcat( chFileName , chNumbers[2] );

                /* end it wil .opc, name will be of form HYDR.opc */
                strcat( chFileName , ".opc" );

                /* now try to open it for writing */
                ioFILENAME = open_data( chFileName, "w" );
                for( j=ilow; j <= rfield.nflux_with_check; j++ )
                {
                        /* photon energy in rydbergs */
                        PrintE93( ioFILENAME , rfield.anu(j-1)*EVRYD );
                        fprintf( ioFILENAME , "\t");
                        /* cross section in megabarns */
                        PrintE93( ioFILENAME, (opac.opacity_abs[j-1]+opac.OpacStatic[j-1])/1e-18 );
                        fprintf( ioFILENAME , "\n");
                }

                prtPunOpacSummary();
                fclose( ioFILENAME );
                cdEXIT(EXIT_SUCCESS);
        }

        else
        {
                /* check for hydrogen through zinc, nelem is atomic number on the c scale */
                nelem = -1;
                i = 0;
                while( i < LIMELM )
                {
                        if( strcmp(save.chOpcTyp[ipPun],elementnames.chElementNameShort[i]) == 0 )
                        {
                                nelem = i;
                                break;
                        }
                        ++i;
                }

                /* nelem is still negative if above loop fell through */
                if( nelem < 0 )
                {
                        fprintf( ioQQQ, " Unidentified opacity key=%4.4s\n", 
                          save.chOpcTyp[ipPun] );
                        cdEXIT(EXIT_FAILURE);
                }

                /* pc lint did not pick up the above logice an warned possible negative array index */
                ASSERT( nelem>=0);
                /* generic driving of OpacityAdd1Element */
                iso_sp[ipH_LIKE][nelem].st[ipH1s].Pop() = 1.;
                iso_sp[ipH_LIKE][nelem].st[ipH1s].DepartCoef() = 0.;
                if( nelem > ipHYDROGEN )
                {
                        iso_sp[ipHE_LIKE][nelem].st[ipH1s].Pop() = 1.;
                        iso_sp[ipHE_LIKE][nelem].st[ipH1s].DepartCoef() = 0.;
                }

                for( ion=0; ion <= nelem; ion++ )
                {
                        for( j=0; j < (nelem + 2); j++ )
                        {
                                dense.xIonDense[nelem][j] = 0.;
                        }

                        dense.xIonDense[nelem][ion] = 1.;

                        OpacityZero();

                        /* generate opacity with standard routine - this is the one
                         * called in OpacityAddTotal to make opacities in usual calculations */
                        OpacityAdd1Element(nelem);

                        /* start filename for output */
                        strcpy( chFileName , elementnames.chElementNameShort[nelem] );

                        /* continue filename with ionization stage */
                        strcat( chFileName , chNumbers[ion+1] );

                        /* end it wil .opc, name will be of form HYDR.opc */
                        strcat( chFileName , ".opc" );

                        /* now try to open it for writing */
                        ioFILENAME = open_data( chFileName, "w" );

                        ilow = Heavy.ipHeavy[nelem][ion];

                        for( j=ilow-1; j < MIN2(rfield.nflux,continuum.KshellLimit); j++ )
                        {
                                /* photon energy in rydbergs */
                                PrintE93( ioFILENAME , rfield.anu(j)*EVRYD );
                                fprintf( ioFILENAME , "\t");

                                /* cross section in megabarns */
                                PrintE93( ioFILENAME, (opac.opacity_abs[j]+opac.OpacStatic[j])/1e-18 );
                                fprintf( ioFILENAME , "\n");
                        }
                        /* close this ionization stage */
                        fclose( ioFILENAME );
                }

                prtPunOpacSummary();
                cdEXIT(EXIT_SUCCESS);
        }

        return;
}

/* print final information about where opacity files are */
STATIC void prtPunOpacSummary(void)
{
        fprintf(ioQQQ,"\n\nThe opacity files have been successfully created.\n");
        fprintf(ioQQQ,"The files have names that start with the first 4 characters of the element name.\n");
        fprintf(ioQQQ,"There is one file per ion and the number after the element name indicates the ion.\n");
        fprintf(ioQQQ,"The energies are in eV and the cross sections in megabarns.\n");
        fprintf(ioQQQ,"All end in \".opc\"\n");
        fprintf(ioQQQ,"The data only extend to the highest energy in this continuum source.\n");
}