mole.cpp

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/* This file is part of Cloudy and is copyright (C)1978-2013 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */
#include "cddefines.h"
#include "mole.h"
 
t_mole_global mole_global;
t_mole_local mole;
 
/*=================================================================*/
/*mole_Init called from cdInit to initialize CO routines */
void t_mole_global::init(void)
{
        static bool lgmole_Init_called=false;
 
        DEBUG_ENTRY( "Mole::init()" );
 
        /* prevent memory leaks */
        /* \todo        this is a temporary fix for PR14. We should improve the overall design
         * of this code to prevent valid pointers being overwritten in a second call to mole_Init */
        if( lgmole_Init_called )
        {
                return;
        }
 
        /* say that we have been called */
        lgmole_Init_called = true;
 
        make_species();
        mole_make_list();
        mole_make_groups();
        mole.species.resize( mole_global.num_total );
 
        return;
}
 
void t_mole_global::zero(void)
{
        static bool lgFirstCall = true;
        static long int num_total_MALLOC=-1;
        
        DEBUG_ENTRY("t_mole_global::zero()");
 
        if( lgFirstCall )
        {
                lgFirstCall = false;
                num_total_MALLOC = mole_global.num_total;
        }
        else if( mole_global.num_total>num_total_MALLOC )
        {
                /* number of species has increased since last time - this can't happen
                 * tsuite / programs / comp4 has 95 first time, 98 second time */
                fprintf(ioQQQ,"DISASTER - the number of species in the CO network has increased.  This is not allowed.\n");
                fprintf(ioQQQ,"This could happen if an element was initially turned off or grains not included, then the element or grains was included.  There are not allowed.\n");
                fprintf(ioQQQ,"Sorry.\n");
                cdEXIT(EXIT_FAILURE);
        }
 
        for( long i=0; i<mole_global.num_total; ++i ) 
        {
                mole.species[i].zero();
        }
        mole.elec = 0.;
}