mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
91f650a5e9
All reactant structs have been removed. Tony's pressure uses mu in pressure term of log_k. Test cases run, discriminant check at 1e-8. Still want to optimize out some k_temp calls and checks for same T, P, mu. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
302 lines
7.9 KiB
C++
302 lines
7.9 KiB
C++
#ifdef _DEBUG
|
|
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
|
|
#endif
|
|
#include <cassert>
|
|
#include <sstream> // std::ostrstream
|
|
|
|
#include "Utils.h"
|
|
#include "Phreeqc.h"
|
|
#include "SolutionIsotope.h"
|
|
#include "phqalloc.h"
|
|
|
|
|
|
cxxSolutionIsotope::cxxSolutionIsotope(PHRQ_io *io)
|
|
:
|
|
PHRQ_base(io),
|
|
isotope_number(0.0)
|
|
{
|
|
isotope_number = 0;
|
|
elt_name.clear();
|
|
isotope_name.clear();
|
|
total = 0;
|
|
ratio = -9999.9;
|
|
ratio_uncertainty = 1;
|
|
ratio_uncertainty_defined = false;
|
|
x_ratio_uncertainty = 0;
|
|
coef = 0;
|
|
}
|
|
cxxSolutionIsotope::~cxxSolutionIsotope(void)
|
|
{
|
|
}
|
|
|
|
void
|
|
cxxSolutionIsotope::dump_xml(std::ostream & s_oss, unsigned int indent) const
|
|
{
|
|
unsigned int i;
|
|
|
|
std::string indent0(""), indent1("");
|
|
for (i = 0; i < indent; ++i)
|
|
indent0.append(Utilities::INDENT);
|
|
for (i = 0; i < indent + 1; ++i)
|
|
indent1.append(Utilities::INDENT);
|
|
|
|
s_oss << indent0;
|
|
s_oss << "<soln_isotope=\"" << "\n";
|
|
|
|
s_oss << indent1;
|
|
s_oss << "iso_isotope_number=\"" << this->
|
|
isotope_number << "\"" << "\n";
|
|
|
|
s_oss << indent1;
|
|
s_oss << "iso_elt_name=\"" << this->elt_name << "\"" << "\n";
|
|
|
|
s_oss << indent1;
|
|
s_oss << "iso_isotope_name=\"" << this->isotope_name << "\"" << "\n";
|
|
|
|
s_oss << indent1;
|
|
s_oss << "iso_total=\"" << this->total << "\"" << "\n";
|
|
|
|
s_oss << indent1;
|
|
s_oss << "iso_ratio=\"" << this->ratio << "\"" << "\n";
|
|
|
|
if (this->ratio_uncertainty != NAN)
|
|
{
|
|
s_oss << indent1;
|
|
s_oss << "iso_ratio_uncertainty=\"" << this->
|
|
ratio_uncertainty << "\"" << "\n";
|
|
}
|
|
s_oss << indent0;
|
|
s_oss << "\">" << "\n";
|
|
}
|
|
|
|
void
|
|
cxxSolutionIsotope::dump_raw(std::ostream & s_oss, unsigned int indent) const
|
|
{
|
|
unsigned int i;
|
|
|
|
std::string indent0("");
|
|
for (i = 0; i < indent; ++i)
|
|
indent0.append(Utilities::INDENT);
|
|
std::string indent1 = indent0;
|
|
indent1.append(Utilities::INDENT);
|
|
|
|
s_oss << indent0;
|
|
s_oss << indent0 << "-isotope_number " << this->isotope_number << "\n";
|
|
s_oss << indent0 << "-elt_name " << this->elt_name << "\n";
|
|
s_oss << indent0 << "-total " << this->total << "\n";
|
|
s_oss << indent0 << "-ratio " << this->ratio << "\n";
|
|
s_oss << indent0 << "-ratio_uncertainty_defined " << this->ratio_uncertainty_defined << "\n";
|
|
if (this->ratio_uncertainty_defined)
|
|
{
|
|
s_oss << indent0 << "-ratio_uncertainty " << this->ratio_uncertainty << "\n";
|
|
}
|
|
s_oss << indent0 << "-x_ratio_uncertainty " << this->x_ratio_uncertainty << "\n";
|
|
s_oss << indent0 << "-coef " << this->coef << "\n";
|
|
}
|
|
void cxxSolutionIsotope::read_raw(CParser & parser, bool check )
|
|
{
|
|
static std::vector < std::string > vopts;
|
|
if (vopts.empty())
|
|
{
|
|
vopts.reserve(21);
|
|
vopts.push_back("isotope_number"); // 0
|
|
vopts.push_back("elt_name"); // 1
|
|
vopts.push_back("total"); // 2
|
|
vopts.push_back("ratio"); // 3
|
|
vopts.push_back("ratio_uncertainty_defined"); // 4
|
|
vopts.push_back("ratio_uncertainty"); // 5
|
|
vopts.push_back("x_ratio_uncertainty"); // 6
|
|
vopts.push_back("coef"); // 7
|
|
}
|
|
|
|
std::istream::pos_type ptr;
|
|
std::istream::pos_type next_char;
|
|
std::string token;
|
|
int opt_save;
|
|
|
|
opt_save = CParser::OPT_ERROR;
|
|
bool isotope_number_defined(false);
|
|
bool elt_name_defined(false);
|
|
bool total_defined(false);
|
|
bool ratio_defined(false);
|
|
|
|
for (;;)
|
|
{
|
|
int opt = parser.get_option(vopts, next_char);
|
|
if (opt == CParser::OPT_DEFAULT)
|
|
{
|
|
opt = opt_save;
|
|
}
|
|
|
|
opt_save = CParser::OPT_DEFAULT;
|
|
switch (opt)
|
|
{
|
|
case CParser::OPT_EOF:
|
|
break;
|
|
case CParser::OPT_KEYWORD:
|
|
break;
|
|
case CParser::OPT_DEFAULT:
|
|
case CParser::OPT_ERROR:
|
|
opt = CParser::OPT_EOF;
|
|
parser.error_msg("Unknown input in isotopes of SOLUTION_RAW keyword.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
parser.error_msg(parser.line().c_str(), PHRQ_io::OT_CONTINUE);
|
|
continue;
|
|
|
|
case 0: // isotope_number
|
|
if (!(parser.get_iss() >> this->isotope_number))
|
|
{
|
|
this->isotope_number = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected numeric value for isotope_number.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
isotope_number_defined = true;
|
|
break;
|
|
|
|
case 1: // elt_name
|
|
if (!(parser.get_iss() >> this->elt_name))
|
|
{
|
|
this->elt_name.clear();
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected character value for elt_name.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
elt_name_defined = true;
|
|
break;
|
|
|
|
case 2: // total
|
|
if (!(parser.get_iss() >> this->total))
|
|
{
|
|
this->total = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected numeric value for total.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
total_defined = true;
|
|
break;
|
|
|
|
case 3: // ratio
|
|
if (!(parser.get_iss() >> this->ratio))
|
|
{
|
|
this->ratio = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected numeric value for ratio.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
total_defined = true;
|
|
break;
|
|
|
|
case 4: // ratio_uncertainty_defined
|
|
if (!(parser.get_iss() >> this->ratio_uncertainty_defined))
|
|
{
|
|
this->ratio_uncertainty_defined = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected boolean value for ratio_uncertainty_defined.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
break;
|
|
|
|
case 5: // ratio_uncertainty
|
|
if (!(parser.get_iss() >> this->ratio_uncertainty))
|
|
{
|
|
this->ratio_uncertainty = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected numeric value for ratio_uncertainty.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
ratio_uncertainty_defined = true;
|
|
break;
|
|
|
|
case 6: // x_ratio_uncertainty
|
|
if (!(parser.get_iss() >> this->x_ratio_uncertainty))
|
|
{
|
|
this->x_ratio_uncertainty = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected numeric value for x_ratio_uncertainty.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
break;
|
|
case 7: // coef
|
|
if (!(parser.get_iss() >> this->coef))
|
|
{
|
|
this->coef = 0;
|
|
parser.incr_input_error();
|
|
parser.error_msg("Expected numeric value for coef.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
break;
|
|
}
|
|
|
|
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
|
|
break;
|
|
}
|
|
if (check)
|
|
{
|
|
// all members must be defined
|
|
if (isotope_number_defined == false)
|
|
{
|
|
parser.incr_input_error();
|
|
parser.error_msg("isotope_number not defined for isotopes SOLUTION_RAW input.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
if (elt_name_defined == false)
|
|
{
|
|
parser.incr_input_error();
|
|
parser.error_msg("elt_name not defined for isotopes SOLUTION_RAW input.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
if (total_defined == false)
|
|
{
|
|
parser.incr_input_error();
|
|
parser.error_msg("total not defined for isotopes SOLUTION_RAW input.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
if (ratio_defined == false)
|
|
{
|
|
parser.incr_input_error();
|
|
parser.error_msg("ratio not defined for isotopes SOLUTION_RAW input.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
if (ratio_uncertainty_defined == false)
|
|
{
|
|
parser.incr_input_error();
|
|
parser.
|
|
error_msg("ratio_uncertainty not defined for isotopes SOLUTION_RAW input.",
|
|
PHRQ_io::OT_CONTINUE);
|
|
}
|
|
}
|
|
return;
|
|
}
|
|
bool
|
|
cxxSolutionIsotope::operator<(const cxxSolutionIsotope & isotope) const
|
|
{
|
|
int i = Utilities::strcmp_nocase(this->elt_name.c_str(), isotope.elt_name.c_str());
|
|
if (i != 0)
|
|
return (i < 0);
|
|
return (this->isotope_number < isotope.isotope_number);
|
|
}
|
|
|
|
void
|
|
cxxSolutionIsotope::add(const cxxSolutionIsotope & isotope_ptr,
|
|
LDBLE intensive, LDBLE extensive)
|
|
{
|
|
if ((this->isotope_number == isotope_ptr.isotope_number) &&
|
|
(this->elt_name == isotope_ptr.elt_name) &&
|
|
(this->isotope_name == isotope_ptr.isotope_name))
|
|
{
|
|
this->total += isotope_ptr.total * extensive;
|
|
this->ratio += isotope_ptr.ratio * intensive;
|
|
this->ratio_uncertainty += isotope_ptr.ratio_uncertainty * intensive;
|
|
this->ratio_uncertainty_defined = (this->ratio_uncertainty_defined
|
|
|| isotope_ptr.
|
|
ratio_uncertainty_defined);
|
|
}
|
|
}
|
|
void
|
|
cxxSolutionIsotope::multiply(LDBLE extensive)
|
|
{
|
|
this->total *= extensive;
|
|
}
|
|
|