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iphreeqc/SSassemblageSS.cxx
David L Parkhurst cd38a8036d Have done preliminary testing with all MODIFY keywords. 
Added brief documentation in revisions.

Fixed dump feature of TRANSPORT to work with
dump_raw of C++.

ppdump now has testing for DUMP, DELETE, and MODIFY.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3727 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2009-10-29 19:53:35 +00:00

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// SSassemblageSS.cxx: implementation of the cxxSSassemblageSS class.
//
//////////////////////////////////////////////////////////////////////
#ifdef _DEBUG
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
#endif
#include "Utils.h" // define first
#include "SSassemblageSS.h"
#include "NameDouble.h"
#include "Dictionary.h"
#define EXTERNAL extern
#include "global.h"
#include "phqalloc.h"
#include "phrqproto.h"
#include <cassert> // assert
#include <algorithm> // std::sort
//////////////////////////////////////////////////////////////////////
// Construction/Destruction
//////////////////////////////////////////////////////////////////////
cxxSSassemblageSS::cxxSSassemblageSS()
//
// default constructor for cxxSSassemblageSS
//
{
name = NULL;
//total_moles = 0;
a0 = 0;
a1 = 0;
ag0 = 0;
ag1 = 0;
miscibility = false;
//spinodal = false;
//tk = 25.;
xb1 = 0;
xb2 = 0;
//SS_PARAMETER_TYPE type = SS_PARM_NONE;
//double p[4];
}
cxxSSassemblageSS::cxxSSassemblageSS(struct s_s *s_s_ptr)
//
// constructor for cxxSSassemblageSS from struct s_s
//
{
name = s_s_ptr->name;
//total_moles = s_s_ptr->total_moles;
a0 = s_s_ptr->a0;
a1 = s_s_ptr->a1;
ag0 = s_s_ptr->ag0;
ag1 = s_s_ptr->ag1;
miscibility = (s_s_ptr->miscibility == TRUE);
//spinodal = (s_s_ptr->spinodal == TRUE);
//tk = s_s_ptr->tk;
xb1 = s_s_ptr->xb1;
xb2 = s_s_ptr->xb2;
//type = s_s_ptr->input_case;
/*
for (i = 0; i < 4; i++) {
p[i] = s_s_ptr->p[i];
}
*/
int i;
for (i = 0; i < s_s_ptr->count_comps; i++)
{
comps[s_s_ptr->comps[i].name] = s_s_ptr->comps[i].moles;
}
}
cxxSSassemblageSS::~cxxSSassemblageSS()
{
}
struct s_s *
cxxSSassemblageSS::cxxSSassemblageSS2s_s(std::map < std::string, cxxSSassemblageSS > &el)
//
// Builds s_s structure from of cxxSSassemblageSS
//
{
//
// generate s_s structures
//
struct s_s *s_s_ptr =
(struct s_s *) PHRQ_malloc((size_t) (el.size() * sizeof(struct s_s)));
if (s_s_ptr == NULL)
malloc_error();
int j = 0;
for (std::map < std::string, cxxSSassemblageSS >::iterator it = el.begin();
it != el.end(); ++it)
{
s_s_ptr[j].name = (*it).second.name;
//s_s_ptr[j].total_moles = it->total_moles;
s_s_ptr[j].total_moles = 0;
s_s_ptr[j].dn = 0;
s_s_ptr[j].a0 = (*it).second.a0;
s_s_ptr[j].a1 = (*it).second.a1;
s_s_ptr[j].ag0 = (*it).second.ag0;
s_s_ptr[j].ag1 = (*it).second.ag1;
//s_s_ptr[j].ag0 = 0;
//s_s_ptr[j].ag1 = 0;
s_s_ptr[j].s_s_in = TRUE;
s_s_ptr[j].miscibility = (*it).second.miscibility;
//s_s_ptr[j].spinodal = it->spinodal;
s_s_ptr[j].spinodal = FALSE;
//s_s_ptr[j].tk = it->tk;
s_s_ptr[j].tk = 273.15;
s_s_ptr[j].xb1 = (*it).second.xb1;
s_s_ptr[j].xb2 = (*it).second.xb2;
s_s_ptr[j].input_case = 0;
s_s_ptr[j].p[0] = 0;
s_s_ptr[j].p[1] = 0;
s_s_ptr[j].p[2] = 0;
s_s_ptr[j].p[3] = 0;
//
// generate s_s_comp structures
//
s_s_ptr[j].count_comps = (int) (*it).second.comps.size();
s_s_ptr[j].comps = NULL;
if ((*it).second.comps.size() > 0)
{
int i = 0;
int n;
struct s_s_comp *s_s_comp_ptr =
(struct s_s_comp *)
PHRQ_malloc((size_t)
((*it).second.comps.size() * sizeof(struct s_s_comp)));
if (s_s_comp_ptr == NULL)
malloc_error();
for (cxxNameDouble::iterator itc = (*it).second.comps.begin();
itc != (*it).second.comps.end(); ++itc)
{
s_s_comp_ptr[i].name = itc->first;
s_s_comp_ptr[i].phase = phase_bsearch(itc->first, &n, TRUE);
s_s_comp_ptr[i].initial_moles = 0;
s_s_comp_ptr[i].moles = itc->second;
s_s_comp_ptr[i].init_moles = 0;
s_s_comp_ptr[i].delta = 0;
s_s_comp_ptr[i].fraction_x = 0;
s_s_comp_ptr[i].log10_lambda = 0;
s_s_comp_ptr[i].log10_fraction_x = 0;
s_s_comp_ptr[i].dn = 0;
s_s_comp_ptr[i].dnc = 0;
s_s_comp_ptr[i].dnb = 0;
i++;
}
s_s_ptr[j].comps = s_s_comp_ptr;
}
j++;
}
return (s_s_ptr);
}
#ifdef SKIP
void
cxxSSassemblageSS::dump_xml(std::ostream & s_oss, unsigned int indent) const const
{
//const char ERR_MESSAGE[] = "Packing s_s 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);
// S_S element and attributes
s_oss << indent0 << "name=\"" << this->name << "\"" << std::endl;
s_oss << indent0 << "add_formula=\"" << this->
add_formula << "\"" << std::endl;
s_oss << indent0 << "si=\"" << this->si << "\"" << std::endl;
s_oss << indent0 << "moles=\"" << this->moles << "\"" << std::endl;
s_oss << indent0 << "delta=\"" << this->delta << "\"" << std::endl;
s_oss << indent0 << "initial_moles=\"" << this->
initial_moles << "\"" << std::endl;
s_oss << indent0 << "dissolve_only=\"" << this->
dissolve_only << "\"" << std::endl;
}
#endif
void
cxxSSassemblageSS::dump_raw(std::ostream & s_oss, unsigned int indent) const
{
//const char ERR_MESSAGE[] = "Packing s_s message: %s, element not found\n";
unsigned int i;
s_oss.precision(DBL_DIG - 1);
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_S element and attributes
s_oss << indent0 << "-name " << this->name << std::endl;
//s_oss << indent0 << "-total_moles " << this->total_moles << std::endl;
s_oss << indent1 << "-a0 " << this->a0 << std::endl;
s_oss << indent1 << "-a1 " << this->a1 << std::endl;
s_oss << indent1 << "-ag0 " << this->ag0 << std::endl;
s_oss << indent1 << "-ag1 " << this->ag1 << std::endl;
s_oss << indent1 << "-miscibility " << this->miscibility << std::endl;
//s_oss << indent0 << "-spinodal " << this->spinodal << std::endl;
//s_oss << indent0 << "-tk " << this->tk << std::endl;
s_oss << indent1 << "-xb1 " << this->xb1 << std::endl;
s_oss << indent1 << "-xb2 " << this->xb2 << std::endl;
s_oss << indent1 << "-component " << std::endl;
this->comps.dump_raw(s_oss, indent + 2);
}
void
cxxSSassemblageSS::read_raw(CParser & parser, bool check)
{
std::string str;
static std::vector < std::string > vopts;
if (vopts.empty())
{
vopts.reserve(10);
vopts.push_back("name"); // 0
vopts.push_back("total_moles"); // 1
vopts.push_back("a0"); // 2
vopts.push_back("a1"); // 3
vopts.push_back("components"); // 4
vopts.push_back("miscibility"); // 5
vopts.push_back("spinodal"); // 6
vopts.push_back("tk"); // 7
vopts.push_back("xb1"); // 8
vopts.push_back("xb2"); // 9
vopts.push_back("ag0"); // 10
vopts.push_back("ag1"); // 11
}
std::istream::pos_type ptr;
std::istream::pos_type next_char;
std::string token;
int opt_save;
opt_save = CParser::OPT_ERROR;
bool name_defined(false);
//bool total_moles_defined(false);
bool a0_defined(false);
bool a1_defined(false);
bool ag0_defined(false);
bool ag1_defined(false);
bool miscibility_defined(false);
//bool spinodal_defined(false);
//bool tk_defined(false);
bool xb1_defined(false);
bool xb2_defined(false);
for (;;)
{
int opt = parser.get_option(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_KEYWORD;
// Allow return to Exchange for more processing
//parser.error_msg("Unknown input in S_S read.", CParser::OT_CONTINUE);
//parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
break;
case 0: // name
if (!(parser.get_iss() >> str))
{
this->name = NULL;
parser.incr_input_error();
parser.error_msg("Expected string value for name.",
CParser::OT_CONTINUE);
}
else
{
this->name = string_hsave(str.c_str());
}
name_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 1: // total_moles
/*
if (!(parser.get_iss() >> this->total_moles))
{
this->total_moles = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for total_moles.", CParser::OT_CONTINUE);
}
total_moles_defined = true;
*/
opt_save = CParser::OPT_DEFAULT;
break;
case 2: // a0
if (!(parser.get_iss() >> this->a0))
{
this->a0 = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for a0.",
CParser::OT_CONTINUE);
}
a0_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 3: // a1
if (!(parser.get_iss() >> this->a1))
{
this->a1 = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for a1.",
CParser::OT_CONTINUE);
}
a1_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 4: // components
if (this->comps.read_raw(parser, next_char) != CParser::PARSER_OK)
{
parser.incr_input_error();
parser.error_msg("Expected phase name and moles for comps.",
CParser::OT_CONTINUE);
}
opt_save = 4;
break;
case 5: // miscibility
if (!(parser.get_iss() >> this->miscibility))
{
this->miscibility = 0;
parser.incr_input_error();
parser.error_msg("Expected boolean value for miscibility.",
CParser::OT_CONTINUE);
}
miscibility_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 6: // spinodal
/*
if (!(parser.get_iss() >> this->spinodal))
{
this->spinodal = 0;
parser.incr_input_error();
parser.error_msg("Expected boolean value for spinodal.", CParser::OT_CONTINUE);
}
spinodal_defined = true;
*/
opt_save = CParser::OPT_DEFAULT;
break;
case 7: // tk
/*
if (!(parser.get_iss() >> this->tk))
{
this->tk = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for tk.", CParser::OT_CONTINUE);
}
tk_defined = true;
*/
opt_save = CParser::OPT_DEFAULT;
break;
case 8: // xb1
if (!(parser.get_iss() >> this->xb1))
{
this->xb1 = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for xb1.",
CParser::OT_CONTINUE);
}
xb1_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 9: // xb2
if (!(parser.get_iss() >> this->xb2))
{
this->xb2 = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for xb2.",
CParser::OT_CONTINUE);
}
xb2_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 10: // ag0
if (!(parser.get_iss() >> this->ag0))
{
this->ag0 = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for ag0.",
CParser::OT_CONTINUE);
}
ag0_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 11: // ag1
if (!(parser.get_iss() >> this->ag1))
{
this->ag1 = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for ag1.",
CParser::OT_CONTINUE);
}
ag1_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
}
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
break;
}
if (check)
{
// members that must be defined
if (name_defined == false)
{
parser.incr_input_error();
parser.error_msg("Name not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
/*
if (total_moles_defined == false) {
parser.incr_input_error();
parser.error_msg("Total_moles not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
}
*/
if (a0_defined == false)
{
parser.incr_input_error();
parser.error_msg("A0 not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
if (a1_defined == false)
{
parser.incr_input_error();
parser.error_msg("A1 not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
if (ag0_defined == false)
{
parser.incr_input_error();
parser.error_msg("Ag0 not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
if (ag1_defined == false)
{
parser.incr_input_error();
parser.error_msg("Ag1 not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
if (miscibility_defined == false)
{
parser.incr_input_error();
parser.error_msg("Miscibility not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
/*
if (spinodal_defined == false) {
parser.incr_input_error();
parser.error_msg("Spinodal not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
}
if (tk_defined == false) {
parser.incr_input_error();
parser.error_msg("Tk not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
}
*/
if (xb1_defined == false)
{
parser.incr_input_error();
parser.error_msg("Xb1 not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
if (xb2_defined == false)
{
parser.incr_input_error();
parser.error_msg("Xb2 not defined for SSassemblageSS input.",
CParser::OT_CONTINUE);
}
}
}
#ifdef USE_MPI
void
cxxSSassemblageSS::mpi_pack(std::vector < int >&ints,
std::vector < double >&doubles)
{
extern cxxDictionary dictionary;
ints.push_back(dictionary.string2int(this->name));
this->comps.mpi_pack(ints, doubles);
doubles.push_back(this->a0);
doubles.push_back(this->a1);
doubles.push_back(this->ag0);
doubles.push_back(this->ag1);
ints.push_back((int) this->miscibility);
doubles.push_back(this->xb1);
doubles.push_back(this->xb2);
}
void
cxxSSassemblageSS::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
{
extern cxxDictionary dictionary;
int i = *ii;
int d = *dd;
this->name = dictionary.int2char(ints[i++]);
this->comps.mpi_unpack(ints, &i, doubles, &d);
this->a0 = doubles[d++];
this->a1 = doubles[d++];
this->ag0 = doubles[d++];
this->ag1 = doubles[d++];
this->miscibility = (ints[i++] != 0);
this->xb1 = doubles[d++];
this->xb2 = doubles[d++];
*ii = i;
*dd = d;
}
#endif
void
cxxSSassemblageSS::totalize()
{
this->totals.clear();
// component structures
for (cxxNameDouble::const_iterator it = this->comps.begin();
it != this->comps.end(); it++)
{
struct phase *phase_ptr;
int l;
phase_ptr = phase_bsearch(it->first, &l, FALSE);
if (phase_ptr != NULL)
{
cxxNameDouble phase_formula(phase_ptr->next_elt);
this->totals.add_extensive(phase_formula, it->second);
}
else
{
assert(false);
}
}
return;
}
void
cxxSSassemblageSS::add(const cxxSSassemblageSS & addee, double extensive)
{
if (extensive == 0.0)
return;
if (addee.name == NULL)
return;
// this and addee must have same name
// otherwise generate a new PPassemblagComp with multiply
//char *name;
//cxxNameDouble comps;
this->comps.add_extensive(addee.comps, extensive);
//double a0, a1;
//double ag0, ag1;
//bool miscibility;
//double xb1, xb2;
}
void
cxxSSassemblageSS::multiply(double extensive)
{
//char *name;
//cxxNameDouble comps;
this->comps.multiply(extensive);
//double a0, a1;
//double ag0, ag1;
//bool miscibility;
//double xb1, xb2;
}
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