mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
2b76f04a8b
Moved some methods for .h to source files to avoid need for includes. Debug and Release compile. Still need to get class version working. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3868 1feff8c3-07ed-0310-ac33-dd36852eb9cd
484 lines
13 KiB
C++
484 lines
13 KiB
C++
// PPassemblage.cxx: implementation of the cxxPPassemblage class.
|
|
//
|
|
//////////////////////////////////////////////////////////////////////
|
|
#ifdef _DEBUG
|
|
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
|
|
#endif
|
|
#include <cassert> // assert
|
|
#include <algorithm> // std::sort
|
|
|
|
#include "Utils.h" // define first
|
|
#if !defined(PHREEQC_CLASS)
|
|
#define EXTERNAL extern
|
|
#include "global.h"
|
|
#else
|
|
#include "Phreeqc.h"
|
|
#endif
|
|
#include "PPassemblage.h"
|
|
#include "cxxMix.h"
|
|
#include "phqalloc.h"
|
|
#include "phrqproto.h"
|
|
|
|
//////////////////////////////////////////////////////////////////////
|
|
// Construction/Destruction
|
|
//////////////////////////////////////////////////////////////////////
|
|
|
|
cxxPPassemblage::cxxPPassemblage()
|
|
//
|
|
// default constructor for cxxPPassemblage
|
|
//
|
|
: cxxNumKeyword()
|
|
{
|
|
eltList.type = cxxNameDouble::ND_ELT_MOLES;
|
|
}
|
|
|
|
cxxPPassemblage::cxxPPassemblage(struct pp_assemblage *pp_assemblage_ptr)
|
|
//
|
|
// constructor for cxxPPassemblage from struct PPassemblage
|
|
//
|
|
:
|
|
cxxNumKeyword(),
|
|
eltList(pp_assemblage_ptr->next_elt)
|
|
{
|
|
int i;
|
|
|
|
this->set_description(pp_assemblage_ptr->description);
|
|
n_user = pp_assemblage_ptr->n_user;
|
|
n_user_end = pp_assemblage_ptr->n_user_end;
|
|
for (i = 0; i < pp_assemblage_ptr->count_comps; i++)
|
|
{
|
|
cxxPPassemblageComp ppComp(&(pp_assemblage_ptr->pure_phases[i]));
|
|
//ppAssemblageComps.push_back(ppComp);
|
|
std::string str(ppComp.get_name());
|
|
this->ppAssemblageComps[str] = ppComp;
|
|
}
|
|
}
|
|
cxxPPassemblage::cxxPPassemblage(const std::map < int,
|
|
cxxPPassemblage > &entities, cxxMix & mix,
|
|
int n_user):
|
|
cxxNumKeyword()
|
|
{
|
|
this->n_user = this->n_user_end = n_user;
|
|
eltList.type = cxxNameDouble::ND_ELT_MOLES;
|
|
//
|
|
// Mix
|
|
//
|
|
std::map < int, double >*mixcomps = mix.comps();
|
|
std::map < int, double >::const_iterator it;
|
|
for (it = mixcomps->begin(); it != mixcomps->end(); it++)
|
|
{
|
|
if (entities.find(it->first) != entities.end())
|
|
{
|
|
const cxxPPassemblage *entity_ptr =
|
|
&(entities.find(it->first)->second);
|
|
this->add(*entity_ptr, it->second);
|
|
}
|
|
}
|
|
}
|
|
|
|
cxxPPassemblage::~cxxPPassemblage()
|
|
{
|
|
}
|
|
|
|
struct pp_assemblage *
|
|
cxxPPassemblage::cxxPPassemblage2pp_assemblage()
|
|
//
|
|
// Builds a pp_assemblage structure from instance of cxxPPassemblage
|
|
//
|
|
{
|
|
struct pp_assemblage *pp_assemblage_ptr = pp_assemblage_alloc();
|
|
|
|
pp_assemblage_ptr->description = this->get_description();
|
|
pp_assemblage_ptr->n_user = this->n_user;
|
|
pp_assemblage_ptr->n_user_end = this->n_user_end;
|
|
pp_assemblage_ptr->new_def = FALSE;
|
|
pp_assemblage_ptr->count_comps = (int) this->ppAssemblageComps.size();
|
|
pp_assemblage_ptr->pure_phases =
|
|
(struct pure_phase *) free_check_null(pp_assemblage_ptr->pure_phases);
|
|
pp_assemblage_ptr->pure_phases =
|
|
cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(this->ppAssemblageComps);
|
|
pp_assemblage_ptr->next_elt = this->eltList.elt_list();
|
|
return (pp_assemblage_ptr);
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::dump_xml(std::ostream & s_oss, unsigned int indent) const
|
|
{
|
|
//const char ERR_MESSAGE[] = "Packing PPassemblage message: %s, element not found\n";
|
|
unsigned int i;
|
|
s_oss.precision(DBL_DIG - 1);
|
|
std::string indent0(""), indent1(""), indent2("");
|
|
for (i = 0; i < indent; ++i)
|
|
indent0.append(Utilities::INDENT);
|
|
for (i = 0; i < indent + 1; ++i)
|
|
indent1.append(Utilities::INDENT);
|
|
for (i = 0; i < indent + 2; ++i)
|
|
indent2.append(Utilities::INDENT);
|
|
|
|
// PPassemblage element and attributes
|
|
s_oss << indent0;
|
|
s_oss << "<EQUILIBRIUM_PHASES " << std::endl;
|
|
|
|
// eltList
|
|
this->eltList.dump_xml(s_oss, indent + 1);
|
|
|
|
// ppAssemblageComps
|
|
s_oss << indent1;
|
|
s_oss << "<pure_phases " << std::endl;
|
|
for (std::map < std::string, cxxPPassemblageComp >::const_iterator it =
|
|
ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it)
|
|
{
|
|
(*it).second.dump_xml(s_oss, indent + 2);
|
|
}
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::dump_raw(std::ostream & s_oss, unsigned int indent) const
|
|
{
|
|
//const char ERR_MESSAGE[] = "Packing PPassemblage message: %s, element not found\n";
|
|
unsigned int i;
|
|
s_oss.precision(DBL_DIG - 1);
|
|
std::string indent0(""), indent1(""), indent2("");
|
|
for (i = 0; i < indent; ++i)
|
|
indent0.append(Utilities::INDENT);
|
|
for (i = 0; i < indent + 1; ++i)
|
|
indent1.append(Utilities::INDENT);
|
|
for (i = 0; i < indent + 2; ++i)
|
|
indent2.append(Utilities::INDENT);
|
|
|
|
// PPassemblage element and attributes
|
|
s_oss << indent0;
|
|
s_oss << "EQUILIBRIUM_PHASES_RAW " << this->n_user << " " << this->
|
|
description << std::endl;
|
|
|
|
// eltList
|
|
|
|
s_oss << indent1;
|
|
s_oss << "-eltList " << std::endl;
|
|
this->eltList.dump_raw(s_oss, indent + 2);
|
|
|
|
// ppAssemblagComps
|
|
for (std::map < std::string, cxxPPassemblageComp >::const_iterator it =
|
|
ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it)
|
|
{
|
|
s_oss << indent1;
|
|
s_oss << "-component" << std::endl;
|
|
(*it).second.dump_raw(s_oss, indent + 2);
|
|
}
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::read_raw(CParser & parser, bool check)
|
|
{
|
|
static std::vector < std::string > vopts;
|
|
if (vopts.empty())
|
|
{
|
|
vopts.reserve(15);
|
|
vopts.push_back("eltlist"); // 0
|
|
vopts.push_back("component"); // 1
|
|
}
|
|
|
|
std::istream::pos_type ptr;
|
|
std::istream::pos_type next_char;
|
|
std::string token;
|
|
int opt_save;
|
|
bool useLastLine(false);
|
|
|
|
// Read PPassemblage number and description
|
|
this->read_number_description(parser);
|
|
|
|
opt_save = CParser::OPT_ERROR;
|
|
|
|
for (;;)
|
|
{
|
|
int opt;
|
|
if (useLastLine == false)
|
|
{
|
|
opt = parser.get_option(vopts, next_char);
|
|
}
|
|
else
|
|
{
|
|
opt = parser.getOptionFromLastLine(vopts, next_char);
|
|
}
|
|
if (opt == CParser::OPT_DEFAULT)
|
|
{
|
|
opt = opt_save;
|
|
}
|
|
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 EQUILIBRIUM_PHASES_RAW keyword.",
|
|
CParser::OT_CONTINUE);
|
|
parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
|
|
useLastLine = false;
|
|
break;
|
|
|
|
case 0: // eltList
|
|
if (this->eltList.read_raw(parser, next_char) !=
|
|
CParser::PARSER_OK)
|
|
{
|
|
parser.incr_input_error();
|
|
parser.
|
|
error_msg("Expected element name and moles for totals.",
|
|
CParser::OT_CONTINUE);
|
|
}
|
|
opt_save = 0;
|
|
break;
|
|
|
|
case 1: // component
|
|
{
|
|
cxxPPassemblageComp ec;
|
|
|
|
// preliminary read
|
|
#ifdef SKIP
|
|
std::istream::pos_type pos = parser.tellg();
|
|
CParser::ECHO_OPTION eo = parser.get_echo_file();
|
|
parser.set_echo_file(CParser::EO_NONE);
|
|
CParser::ECHO_OPTION eo_s = parser.get_echo_stream();
|
|
parser.set_echo_stream(CParser::EO_NONE);
|
|
ppComp.read_raw(parser, false);
|
|
parser.set_echo_file(eo);
|
|
parser.set_echo_stream(eo_s);
|
|
|
|
if (this->ppAssemblageComps.find(ppComp.get_name()) != this->ppAssemblageComps.end())
|
|
{
|
|
cxxPPassemblageComp & comp = this->ppAssemblageComps.find(ppComp.get_name())->second;
|
|
parser.seekg(pos).clear();
|
|
parser.seekg(pos);
|
|
comp.read_raw(parser, false);
|
|
}
|
|
else
|
|
{
|
|
parser.seekg(pos).clear();
|
|
parser.seekg(pos);
|
|
cxxPPassemblageComp ppComp1;
|
|
ppComp1.read_raw(parser, false);
|
|
std::string str(ppComp1.get_name());
|
|
this->ppAssemblageComps[str] = ppComp1;
|
|
}
|
|
#endif
|
|
parser.set_accumulate(true);
|
|
ec.read_raw(parser, false);
|
|
parser.set_accumulate(false);
|
|
std::istringstream is(parser.get_accumulated());
|
|
CParser reread(is);
|
|
reread.set_echo_file(CParser::EO_NONE);
|
|
reread.set_echo_stream(CParser::EO_NONE);
|
|
if (this->ppAssemblageComps.find(ec.get_name()) != this->ppAssemblageComps.end())
|
|
{
|
|
cxxPPassemblageComp & comp = this->ppAssemblageComps.find(ec.get_name())->second;
|
|
comp.read_raw(reread, false);
|
|
}
|
|
else
|
|
{
|
|
cxxPPassemblageComp ppComp1;
|
|
ppComp1.read_raw(reread, false);
|
|
std::string str(ppComp1.get_name());
|
|
this->ppAssemblageComps[str] = ppComp1;
|
|
}
|
|
}
|
|
useLastLine = true;
|
|
break;
|
|
}
|
|
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
|
|
break;
|
|
}
|
|
// members that must be defined
|
|
}
|
|
|
|
#ifdef USE_MPI
|
|
/* ---------------------------------------------------------------------- */
|
|
void
|
|
cxxPPassemblage::mpi_pack(std::vector < int >&ints,
|
|
std::vector < double >&doubles)
|
|
/* ---------------------------------------------------------------------- */
|
|
{
|
|
/* int n_user; */
|
|
ints.push_back(this->n_user);
|
|
ints.push_back((int) this->ppAssemblageComps.size());
|
|
for (std::map < std::string, cxxPPassemblageComp >::iterator it =
|
|
this->ppAssemblageComps.begin(); it != this->ppAssemblageComps.end();
|
|
it++)
|
|
{
|
|
(*it).second.mpi_pack(ints, doubles);
|
|
}
|
|
this->eltList.mpi_pack(ints, doubles);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
void
|
|
cxxPPassemblage::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
|
|
/* ---------------------------------------------------------------------- */
|
|
{
|
|
int i = *ii;
|
|
int d = *dd;
|
|
/* int n_user; */
|
|
this->n_user = ints[i++];
|
|
this->n_user_end = this->n_user;
|
|
this->description = " ";
|
|
|
|
int count = ints[i++];
|
|
this->ppAssemblageComps.clear();
|
|
for (int n = 0; n < count; n++)
|
|
{
|
|
cxxPPassemblageComp ppc;
|
|
ppc.mpi_unpack(ints, &i, doubles, &d);
|
|
std::string str(ppc.get_name());
|
|
this->ppAssemblageComps[str] = ppc;
|
|
}
|
|
this->eltList.mpi_unpack(ints, &i, doubles, &d);
|
|
*ii = i;
|
|
*dd = d;
|
|
}
|
|
#endif
|
|
|
|
void
|
|
cxxPPassemblage::totalize()
|
|
{
|
|
this->totals.clear();
|
|
// component structures
|
|
for (std::map < std::string, cxxPPassemblageComp >::iterator it =
|
|
ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it)
|
|
{
|
|
(*it).second.totalize();
|
|
this->totals.add_extensive((*it).second.get_totals(), 1.0);
|
|
}
|
|
return;
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::add(const cxxPPassemblage & addee, double extensive)
|
|
//
|
|
// Add to existing ppassemblage to "this" ppassemblage
|
|
//
|
|
{
|
|
if (extensive == 0.0)
|
|
return;
|
|
//std::list<cxxPPassemblageComp> ppAssemblageComps;
|
|
for (std::map < std::string, cxxPPassemblageComp >::const_iterator itadd = addee.ppAssemblageComps.begin();
|
|
itadd != addee.ppAssemblageComps.end(); ++itadd)
|
|
{
|
|
bool found = false;
|
|
for (std::map < std::string, cxxPPassemblageComp >::iterator it =
|
|
this->ppAssemblageComps.begin();
|
|
it != this->ppAssemblageComps.end(); ++it)
|
|
{
|
|
if ((*it).second.get_name() == itadd->second.get_name())
|
|
{
|
|
(*it).second.add((*itadd).second, extensive);
|
|
found = true;
|
|
break;
|
|
}
|
|
}
|
|
if (!found)
|
|
{
|
|
cxxPPassemblageComp entity = (*itadd).second;
|
|
entity.multiply(extensive);
|
|
std::string str(entity.get_name());
|
|
this->ppAssemblageComps[str] = entity;
|
|
}
|
|
}
|
|
//cxxNameDouble eltList;
|
|
this->eltList.add_extensive(addee.eltList, extensive);
|
|
}
|
|
|
|
#ifdef ORCHESTRA
|
|
void
|
|
cxxPPassemblage::ORCH_write_chemistry(std::ostream & chemistry_dat)
|
|
{
|
|
chemistry_dat << std::endl << "//********* Mineral equilibria" << std::
|
|
endl;
|
|
//
|
|
// Write minerals
|
|
//
|
|
for (std::list < cxxPPassemblageComp >::iterator it =
|
|
this->ppAssemblageComps.begin(); it != this->ppAssemblageComps.end();
|
|
++it)
|
|
{
|
|
struct phase *phase_ptr;
|
|
int n;
|
|
phase_ptr = phase_bsearch(it->get_name(), &n, FALSE);
|
|
assert(phase_ptr != NULL);
|
|
std::string phase_name(phase_ptr->name);
|
|
std::replace(phase_name.begin(), phase_name.end(), '(', '[');
|
|
std::replace(phase_name.begin(), phase_name.end(), ')', ']');
|
|
chemistry_dat << "@mineral(" << phase_name << ")" << std::endl;
|
|
chemistry_dat << "@reaction(" << phase_name << ", " << pow(10.0,
|
|
-phase_ptr->
|
|
lk);
|
|
struct rxn_token *next_token = phase_ptr->rxn_x->token;
|
|
next_token++;
|
|
while (next_token->s != NULL || next_token->name != NULL)
|
|
{
|
|
chemistry_dat << ", " << next_token->coef;
|
|
if (next_token->s != NULL)
|
|
{
|
|
chemistry_dat << ", " << next_token->s->name;
|
|
}
|
|
else
|
|
{
|
|
chemistry_dat << ", " << next_token->name;
|
|
}
|
|
next_token++;
|
|
}
|
|
chemistry_dat << ")" << std::endl;
|
|
}
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::ORCH_write_output_vars(std::ostream & outstream)
|
|
{
|
|
//
|
|
// Write ppassemblage output variables
|
|
//
|
|
outstream << "\tstart_ppassemblage";
|
|
for (std::list < cxxPPassemblageComp >::iterator it =
|
|
this->ppAssemblageComps.begin(); it != this->ppAssemblageComps.end();
|
|
++it)
|
|
{
|
|
outstream << "\t" << it->get_name() << ".min";
|
|
}
|
|
outstream << "\tend_ppassemblage";
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::ORCH_read(std::vector < std::pair < std::string,
|
|
double >>output_vector,
|
|
std::vector < std::pair < std::string,
|
|
double >>::iterator & it)
|
|
{
|
|
while (it->first.compare("end_ppassemblage") != 0)
|
|
{
|
|
it++;
|
|
}
|
|
}
|
|
|
|
void
|
|
cxxPPassemblage::ORCH_store_global(std::map < std::string, double >output_map)
|
|
{
|
|
int i;
|
|
std::map < std::string, double >::iterator it;
|
|
for (i = 0; i < count_unknowns; i++)
|
|
{
|
|
// MB, ALK, CB, SOLUTION_PHASE_BOUNDARY, MU, AH2O
|
|
switch (x[i]->type)
|
|
{
|
|
case PP:
|
|
std::string name(x[i]->phase->name);
|
|
name.append(".min");
|
|
it = output_map.find(name);
|
|
assert(it != output_map.end());
|
|
x[i]->moles = it->second;
|
|
break;
|
|
}
|
|
}
|
|
}
|
|
#endif
|