iphreeqc/ISolutionComp.cxx

#ifdef _DEBUG
#pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
#endif
#include <cassert>

#include "Utils.h"
#if !defined(PHREEQC_CLASS)
#define EXTERNAL extern
#include "global.h"
#else
#include "Phreeqc.h"
#endif
#include "ISolutionComp.h"
#include "phrqproto.h"
#include "phqalloc.h"
#include "output.h"

cxxISolutionComp::cxxISolutionComp(void):description(NULL), moles(0.0), input_conc(0.0), units(NULL),
equation_name(NULL), phase_si(0.0), n_pe(-1), as(NULL),
gfw(0.0)
	//, skip(0);
	//, phase(NULL)
{
}
cxxISolutionComp::cxxISolutionComp(struct conc *conc_ptr)
{
	this->set_description(conc_ptr->description);
	moles = conc_ptr->moles;
	input_conc = conc_ptr->input_conc;
	this->set_units(conc_ptr->units);
	this->set_equation_name(conc_ptr->equation_name);
	phase_si = conc_ptr->phase_si;
	n_pe = conc_ptr->n_pe;
	this->set_as(conc_ptr->as);
	gfw = conc_ptr->gfw;
	//skip                = conc_ptr->skip;
	//phase               = conc_ptr->phase;
}

cxxISolutionComp::~cxxISolutionComp(void)
{
}

/*
struct conc *cxxISolutionComp::concarray(std::map <char *, double, CHARSTAR_LESS> &totals)
        // for Solutions, not ISolutions
        // takes a map of (elt name, moles)
        // returns list of conc structures
{
        struct conc *c;
        c = (struct conc *) PHRQ_malloc((size_t) ((totals.size() + 1) * sizeof(struct conc)));
        if (c == NULL) malloc_error();
        int i = 0;
        for (std::map <char *, double, CHARSTAR_LESS>::const_iterator it = totals.begin(); it != totals.end(); ++it) {
                c[i].description         = (char *)it->first;
                c[i].moles               = it->second;
                c[i].input_conc          = it->second;
                c[i].units               = NULL;
                c[i].equation_name       = NULL;
                c[i].phase_si            = 0.0;
                c[i].n_pe                = 0;
                c[i].as                  = NULL;
                c[i].gfw                 = 0.0;
                //c[i].skip                = 0;
                c[i].phase               = NULL;
                i++;
        }                       
        c[i].description = NULL;
        return(c);
}
*/
struct conc *
cxxISolutionComp::cxxISolutionComp2conc(PHREEQC_PTR_ARG_COMMA const std::map < std::string,
										cxxISolutionComp > &totals)
		// for ISolutions
		// takes a std::vector cxxISolutionComp structures
		// returns list of conc structures
{
	struct conc *c;
	c = (struct conc *)
		PHRQ_malloc((size_t) ((totals.size() + 1) * sizeof(struct conc)));
	if (c == NULL)
		P_INSTANCE_POINTER malloc_error();
	int i = 0;
	for (std::map < std::string, cxxISolutionComp >::const_iterator it = totals.begin();
		 it != totals.end(); ++it)
	{
		c[i].description = P_INSTANCE_POINTER string_duplicate(it->second.description.c_str());
		c[i].moles = it->second.moles;
		c[i].input_conc = it->second.input_conc;
		if (it->second.units.size() == 0)
			c[i].units = NULL;
		else
			c[i].units = P_INSTANCE_POINTER string_hsave(it->second.units.c_str());
		if (it->second.equation_name.size() == 0)
			c[i].equation_name = NULL;
		else
			c[i].equation_name = P_INSTANCE_POINTER string_hsave(it->second.equation_name.c_str());
		c[i].phase_si = it->second.phase_si;
		c[i].n_pe = it->second.n_pe;
		c[i].as = P_INSTANCE_POINTER string_hsave(it->second.as.c_str());
		c[i].gfw = it->second.gfw;
		//c[i].skip                = 0;
		c[i].phase = NULL;
		i++;
	}
	c[i].description = NULL;
	return (c);
}

void
cxxISolutionComp::set_gfw(PHREEQC_PTR_ARG)
{
// return gfw
	if (this->gfw > 0.0)
		return;
// calculate gfw from as or from master species gfw
	if (this->as.size() != 0)
	{
		/* use given chemical formula to calculate gfw */
		double gfw;
		if (P_INSTANCE_POINTER compute_gfw(this->as.c_str(), &gfw) == ERROR)
		{
			std::ostringstream oss;
			oss << "Could not compute gfw, " << this->as;
			P_INSTANCE_POINTER error_msg(oss.str().c_str(), CONTINUE);
			P_INSTANCE_POINTER input_error++;
			return;
		}
		//if (this->description == "Alkalinity" && this->as == "CaCO3") 
		if (strcmp(this->description.c_str(), "Alkalinity") == 0
			&& strcmp(this->as.c_str(), "CaCO3"))
		{
			gfw /= 2.;
		}
		this->gfw = gfw;
		return;
	}
	/* use gfw of master species */
	std::string str(this->description);
	struct master *master_ptr = P_INSTANCE_POINTER master_bsearch(str.c_str());
	if (master_ptr != NULL)
	{
		/* use gfw for element redox state */
		this->gfw = master_ptr->gfw;
		return;
	}
	std::ostringstream oss;
	oss << "Could not find gfw, " << this->description;
	P_INSTANCE_POINTER error_msg(oss.str().c_str(), CONTINUE);
	P_INSTANCE_POINTER input_error++;
	return;
}


#ifdef SKIP
cxxISolutionComp::STATUS_TYPE cxxISolutionComp::read(CParser & parser,
													 cxxISolution & solution)
{
	// std::string& str = parser.line(); 
	std::string str = parser.line();

	// defaults set in ctor

	// Remove space between "kg" and "solution" or "water" in units
	Utilities::replace("Kg", "kg", str);
	Utilities::replace("KG", "kg", str);
	while (Utilities::replace("kg ", "kg", str));

	std::istream::pos_type ptr = 0;

	//
	// Read master species list for mass balance equation
	//
	std::string token;
	std::string token1;
	int
		count_redox_states = 0;
	CParser::TOKEN_TYPE j;
	while (((j = parser.copy_token(token, ptr)) == CParser::TT_UPPER) ||
		   (token[0] == '[') ||
		   (Utilities::strcmp_nocase_arg1(token.c_str(), "ph") == 0) ||
		   (Utilities::strcmp_nocase_arg1(token.c_str(), "pe") == 0))
	{
		++count_redox_states;
		Utilities::replace("(+", "(", token);
		if (count_redox_states > 1)
			token1 += " ";
		token1 += token;
	}
	if (count_redox_states == 0)
	{
		parser.incr_input_error();
		parser.
			error_msg
			("No element or master species given for concentration input.",
			 CParser::OT_CONTINUE);
		return cxxISolutionComp::ERROR;
	}
	description = token1;

	// Determine if reading alkalinity, allow equivalents for units
	Utilities::str_tolower(token1);
	bool
		alk = false;
	if (token1.find("alk") == 0)
	{
		alk = true;
	}

	// Read concentration
	if (!(std::istringstream(token) >> this->input_conc))
	{
		std::ostringstream err;
		err << "Concentration data error for " << token1 <<
			" in solution input.";
		parser.error_msg(err, CParser::OT_CONTINUE);
		return cxxISolutionComp::ERROR;
	}
	if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
		return cxxISolutionComp::OK;

	// Read optional data
	token1 = token;

	// Check for units info
	if (parser.check_units(token1, alk, false, solution.get_units(), false) ==
		CParser::OK)
	{
		if (parser.
			check_units(token1, alk, false, solution.get_units(),
						true) == CParser::OK)
		{
			this->units = token1;
			if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
				return cxxISolutionComp::OK;
		}
		else
		{
			return cxxISolutionComp::ERROR;
		}
	}

	// Check for "as" followed by formula to be used for gfw
	token1 = token;
	Utilities::str_tolower(token1);
	if (token1.compare("as") == 0)
	{
		parser.copy_token(token, ptr);
		this->as = token;
		if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
			return cxxISolutionComp::OK;
	}
	// Check for "gfw" followed by gram formula weight
	else if (token1.compare("gfw") == 0)
	{
		if (parser.copy_token(token, ptr) != CParser::TT_DIGIT)
		{
			parser.error_msg("Expecting gram formula weight.",
							 CParser::OT_CONTINUE);
			return cxxISolutionComp::ERROR;
		}
		else
		{
			parser.get_iss() >> this->gfw;
			if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
				return cxxISolutionComp::OK;
		}
	}

	// Check for redox couple for pe
	if (Utilities::strcmp_nocase_arg1(token.c_str(), "pe") == 0)
	{
		this->n_pe = cxxPe_Data::store(solution.pe, token);
		if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
			return cxxISolutionComp::OK;
	}
	else if (token.find("/") != std::string::npos)
	{
		if (parser.parse_couple(token) == CParser::OK)
		{
			this->n_pe = cxxPe_Data::store(solution.pe, token);
			if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
				return cxxISolutionComp::OK;
		}
		else
		{
			return cxxISolutionComp::ERROR;
		}
	}

	// Must have phase
	this->equation_name = token;
	if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
		return cxxISolutionComp::OK;

	// Check for saturation index
	if (!(std::istringstream(token) >> this->phase_si))
	{
		parser.error_msg("Expected saturation index.", CParser::OT_CONTINUE);
		return cxxISolutionComp::ERROR;
	}
	return cxxISolutionComp::OK;
}
#endif

#ifdef SKIP
void
cxxISolutionComp::dump_xml(std::ostream & s_oss, unsigned int indent) const const
{
	unsigned int i;
	std::string indent0("");
	for (i = 0; i < indent; ++i)
		indent0.append(Utilities::INDENT);

	s_oss << indent0;
	s_oss << "<soln_total";

	s_oss << " conc_desc=\"" << this->description << "\"";

	s_oss << " conc_moles=\"" << this->moles << "\"";

	s_oss << "\">" << std::endl;
}
#endif