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iphreeqc/Solution.cxx
David L Parkhurst b0b007ca92 const static vopts 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6793 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-07-17 17:12:50 +00:00

1154 lines
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// Solution.cxx: implementation of the cxxSolution class.
//
//////////////////////////////////////////////////////////////////////
#ifdef _DEBUG
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
#endif
#ifdef USE_MPI
//MPICH seems to require mpi.h to be first
#include <mpi.h>
#endif
#include <set>
#include <cassert> // assert
#include <algorithm> // std::sort
#include "Utils.h" // define first
#include "Phreeqc.h"
#include "Solution.h"
#include "cxxMix.h"
#include "phqalloc.h"
//////////////////////////////////////////////////////////////////////
// Construction/Destruction
//////////////////////////////////////////////////////////////////////
cxxSolution::cxxSolution(PHRQ_io * io)
//
// default constructor for cxxSolution
//
: cxxNumKeyword(io)
{
this->io = io;
this->new_def = false;
this->patm = 1.0;
this->tc = 25.0;
this->ph = 7.0;
this->pe = 4.0;
this->mu = 1e-7;
this->ah2o = 1.0;
this->total_h = 111.1;
this->total_o = 55.55;
this->cb = 0.0;
this->density = 1.0;
this->mass_water = 1.0;
this->total_alkalinity = 0.0;
this->totals.type = cxxNameDouble::ND_ELT_MOLES;
this->master_activity.type = cxxNameDouble::ND_SPECIES_LA;
this->species_gamma.type = cxxNameDouble::ND_SPECIES_GAMMA;
this->initial_data = NULL;
}
cxxSolution::cxxSolution(const cxxSolution &old_sol)
: initial_data(NULL)
{
*this = old_sol;
}
const cxxSolution &
cxxSolution::operator =(const cxxSolution &rhs)
{
if (this != &rhs)
{
this->io = rhs.io;
this->n_user = rhs.n_user;
this->n_user_end = rhs.n_user_end;
this->description = rhs.description;
this->new_def = rhs.new_def;
this->patm = rhs.patm;
this->tc = rhs.tc;
this->ph = rhs.ph;
this->pe = rhs.pe;
this->mu = rhs.mu;
this->ah2o = rhs.ah2o;
this->total_h = rhs.total_h;
this->total_o = rhs.total_o;
this->density = rhs.density;
this->cb = rhs.cb;
this->mass_water = rhs.mass_water;
this->total_alkalinity = rhs.total_alkalinity;
this->totals = rhs.totals;
this->master_activity = rhs.master_activity;
this->species_gamma = rhs.species_gamma;
this->isotopes = rhs.isotopes;
if (this->initial_data)
delete initial_data;
if (rhs.initial_data != NULL)
this->initial_data = new cxxISolution(*rhs.initial_data);
else
this->initial_data = NULL;
}
return *this;
}
cxxSolution::cxxSolution(std::map < int, cxxSolution > &solutions,
cxxMix & mix, int l_n_user, PHRQ_io * io)
//
// constructor for cxxSolution from mixture of solutions
//
: cxxNumKeyword(io)
{
//
// Zero out solution data
//
this->zero();
this->n_user = this->n_user_end = l_n_user;
//
// Mix solutions
//
const std::map < int, LDBLE >&mixcomps = mix.Get_mixComps();
std::map < int, LDBLE >::const_iterator it;
for (it = mixcomps.begin(); it != mixcomps.end(); it++)
{
std::map < int, cxxSolution >::const_iterator sol =
solutions.find(it->first);
if (sol == solutions.end())
{
std::ostringstream msg;
msg << "Solution " << it->first << " not found in mix_cxxSolutions.";
error_msg(msg.str(), CONTINUE);
}
else
{
const cxxSolution *cxxsoln_ptr1 = &(sol->second);
this->add(*cxxsoln_ptr1, it->second);
}
}
}
cxxSolution::~cxxSolution()
{
delete this->initial_data;
}
void
cxxSolution::dump_xml(std::ostream & s_oss, unsigned int indent) const
{
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);
// Solution element and attributes
s_oss << indent0;
s_oss << "<solution " << "\n";
s_oss << indent1;
s_oss << "soln_n_user=\"" << this->n_user << "\" " << "\n";
s_oss << indent1;
s_oss << "soln_description=\"" << this->description << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_tc=\"" << this->tc << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_ph=\"" << this->ph << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_solution_pe=\"" << this->pe << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_mu=\"" << this->mu << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_ah2o=\"" << this->ah2o << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_total_h=\"" << this->total_h << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_total_o=\"" << this->total_o << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_cb=\"" << this->cb << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_mass_water=\"" << this->mass_water << "\"" << "\n";
s_oss << indent1;
s_oss << "soln_total_alkalinity=\"" << this->
total_alkalinity << "\"" << "\n";
s_oss << indent1;
s_oss << "\">" << "\n";
// soln_total conc structures
this->totals.dump_xml(s_oss, indent + 1);
// master_activity map
this->master_activity.dump_xml(s_oss, indent + 1);
// species_gamma map
this->species_gamma.dump_xml(s_oss, indent + 1);
// End of solution
s_oss << indent0;
s_oss << "</solution>" << "\n";
return;
}
void
cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
{
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);
// Solution element and attributes
s_oss << indent0;
int n_user_local = (n_out != NULL) ? *n_out : this->n_user;
s_oss << "SOLUTION_RAW " << n_user_local << " " << this->description << "\n";
s_oss << indent1;
s_oss << "-temp " << this->tc << "\n";
// new identifier
s_oss << indent1;
s_oss << "-total_h " << this->total_h << "\n";
// new identifier
s_oss << indent1;
s_oss << "-total_o " << this->total_o << "\n";
// new identifier
s_oss << indent1;
s_oss << "-cb " << this->cb << "\n";
// new identifier
s_oss << indent1;
s_oss << "-density " << this->density << "\n";
// soln_total conc structures
s_oss << indent1;
s_oss << "-totals" << "\n";
this->totals.dump_raw(s_oss, indent + 2);
// Isotopes
s_oss << indent1;
{
for (std::map < std::string, cxxSolutionIsotope >::const_iterator it =
this->isotopes.begin(); it != isotopes.end(); ++it)
{
s_oss << indent1 << "-Isotope" << "\n";
it->second.dump_raw(s_oss, indent + 2);
}
}
s_oss << indent1;
s_oss << "-pH " << this->ph << "\n";
s_oss << indent1;
s_oss << "-pe " << this->pe << "\n";
// new identifier
s_oss << indent1;
s_oss << "-mu " << this->mu << "\n";
// new identifier
s_oss << indent1;
s_oss << "-ah2o " << this->ah2o << "\n";
// new identifier
s_oss << indent1;
s_oss << "-mass_water " << this->mass_water << "\n";
// new identifier
s_oss << indent1;
s_oss << "-total_alkalinity " << this->total_alkalinity << "\n";
// master_activity map
s_oss << indent1;
s_oss << "-activities" << "\n";
this->master_activity.dump_raw(s_oss, indent + 2);
// species_gamma map
s_oss << indent1;
s_oss << "-gammas" << "\n";
this->species_gamma.dump_raw(s_oss, indent + 2);
return;
}
void
cxxSolution::read_raw(CParser & parser, bool check)
{
// Used if it is modify
cxxNameDouble simple_original_totals = this->totals.Simplify_redox();
cxxNameDouble original_activities(this->master_activity);
this->master_activity.clear();
std::istream::pos_type ptr;
std::istream::pos_type next_char;
std::string token;
int opt_save;
// Read solution number and description
this->read_number_description(parser.line());
opt_save = CParser::OPT_ERROR;
bool tc_defined(false);
bool ph_defined(false);
bool pe_defined(false);
bool mu_defined(false);
bool ah2o_defined(false);
bool total_h_defined(false);
bool total_o_defined(false);
bool cb_defined(false);
bool mass_water_defined(false);
bool total_alkalinity_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_EOF;
parser.error_msg("Unknown input in SOLUTION_RAW keyword.",
PHRQ_io::OT_CONTINUE);
parser.error_msg(parser.line().c_str(), PHRQ_io::OT_CONTINUE);
continue;
case 0: // totals
{
cxxNameDouble temp_totals;
if (temp_totals.read_raw(parser, next_char) != CParser::PARSER_OK)
{
parser.incr_input_error();
parser.
error_msg("Expected element name and moles for totals.",
PHRQ_io::OT_CONTINUE);
}
else
{
this->totals.merge_redox(temp_totals);
}
}
opt_save = 0;
break;
case 1: // activities
if (this->master_activity.read_raw(parser, next_char) !=
CParser::PARSER_OK)
{
parser.incr_input_error();
parser.
error_msg
("Expected species name and log activity for activities.",
PHRQ_io::OT_CONTINUE);
}
opt_save = 1;
break;
case 2: // gammas
if (this->species_gamma.read_raw(parser, next_char) !=
CParser::PARSER_OK)
{
parser.incr_input_error();
parser.
error_msg
("Expected species name and activity coefficient for gammas.",
PHRQ_io::OT_CONTINUE);
}
opt_save = 2;
break;
case 3: // isotope
{
std::string name;
if (!(parser.get_iss() >> name))
{
parser.incr_input_error();
parser.error_msg("Expected character value for isotope name.",
PHRQ_io::OT_CONTINUE);
}
else
{
cxxSolutionIsotope iso(this->Get_io());
iso.Set_isotope_name(name.c_str());
iso.read_raw(parser, check);
this->isotopes[name] = iso;
}
}
opt_save = CParser::OPT_DEFAULT;
break;
case 4: // temp
case 5: // tc_avoid_conflict_with_technetium
case 6: // temperature
if (!(parser.get_iss() >> this->tc))
{
this->tc = 25.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for temperature.",
PHRQ_io::OT_CONTINUE);
}
tc_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 7: // ph
if (!(parser.get_iss() >> this->ph))
{
this->ph = 7.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for pH.",
PHRQ_io::OT_CONTINUE);
}
ph_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 8: // pe
if (!(parser.get_iss() >> this->pe))
{
this->pe = 4.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for pe.",
PHRQ_io::OT_CONTINUE);
}
pe_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 9: // mu
case 10: // ionic_strength
if (!(parser.get_iss() >> this->mu))
{
this->mu = 1e-7;
parser.incr_input_error();
parser.error_msg("Expected numeric value for ionic strength.",
PHRQ_io::OT_CONTINUE);
}
mu_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 11: // ah2o
case 12: // activity_water
if (!(parser.get_iss() >> this->ah2o))
{
this->ah2o = 1.0;
parser.incr_input_error();
parser.
error_msg("Expected numeric value for activity of water.",
PHRQ_io::OT_CONTINUE);
}
ah2o_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 13: // total_h
if (!(parser.get_iss() >> this->total_h))
{
this->total_h = 111.1;
parser.incr_input_error();
parser.error_msg("Expected numeric value for total hydrogen.",
PHRQ_io::OT_CONTINUE);
}
total_h_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 14: // total_o
if (!(parser.get_iss() >> this->total_o))
{
this->total_o = 55.55;
parser.incr_input_error();
parser.error_msg("Expected numeric value for total oxygen.",
PHRQ_io::OT_CONTINUE);
}
total_o_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 15: // mass_water
case 16: // mass_h2o
if (!(parser.get_iss() >> this->mass_water))
{
this->mass_water = 1.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for mass of water.",
PHRQ_io::OT_CONTINUE);
}
mass_water_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 17: // total_alkalinity
case 18: // total_alk
if (!(parser.get_iss() >> this->total_alkalinity))
{
this->total_alkalinity = 0;
parser.incr_input_error();
parser.
error_msg("Expected numeric value for total_alkalinity.",
PHRQ_io::OT_CONTINUE);
}
total_alkalinity_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 19: // cb
case 20: // charge_balance
if (!(parser.get_iss() >> this->cb))
{
this->cb = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for charge balance.",
PHRQ_io::OT_CONTINUE);
}
cb_defined = true;
opt_save = CParser::OPT_DEFAULT;
break;
case 21: // density
if (!(parser.get_iss() >> this->density))
{
this->density = 1.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for density.",
PHRQ_io::OT_CONTINUE);
}
opt_save = CParser::OPT_DEFAULT;
break;
}
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
break;
}
if (check)
{
// all members must be defined
if (tc_defined == false)
{
parser.incr_input_error();
parser.error_msg("Temp not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (ph_defined == false)
{
parser.incr_input_error();
parser.error_msg("pH not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (pe_defined == false)
{
parser.incr_input_error();
parser.error_msg("pe not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (mu_defined == false)
{
parser.incr_input_error();
parser.error_msg("Ionic strength not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (ah2o_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Activity of water not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (total_h_defined == false)
{
parser.incr_input_error();
parser.error_msg("Total hydrogen not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (total_o_defined == false)
{
parser.incr_input_error();
parser.error_msg("Total oxygen not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (cb_defined == false)
{
parser.incr_input_error();
parser.error_msg("Charge balance not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (mass_water_defined == false)
{
parser.incr_input_error();
parser.error_msg("Temp not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
if (total_alkalinity_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Total alkalinity not defined for SOLUTION_RAW input.",
PHRQ_io::OT_CONTINUE);
}
}
// Update activities
if (original_activities.size() > 0)
{
cxxNameDouble simple_this_totals = this->totals.Simplify_redox();
cxxNameDouble::iterator it = simple_original_totals.begin();
for ( ; it != simple_original_totals.end(); it++)
{
cxxNameDouble::iterator jit = simple_this_totals.find(it->first);
if (jit != simple_this_totals.end())
{
if (it->second != 0)
{
LDBLE f = jit->second / it->second;
if (f != 1)
{
original_activities.Multiply_activities_redox(it->first, f);
}
}
}
}
original_activities.merge_redox(this->master_activity);
this->master_activity = original_activities;
}
return;
}
void
cxxSolution::Update(const cxxNameDouble &const_nd)
{
// const_nd is updated totals
cxxNameDouble simple_original_totals = this->totals.Simplify_redox();
cxxNameDouble original_activities(this->master_activity);
this->master_activity.clear();
// Update activities
if (original_activities.size() > 0)
{
cxxNameDouble nd = const_nd;
cxxNameDouble simple_this_totals = nd.Simplify_redox();
cxxNameDouble::iterator it = simple_original_totals.begin();
for ( ; it != simple_original_totals.end(); it++)
{
cxxNameDouble::iterator jit = simple_this_totals.find(it->first);
if (jit != simple_this_totals.end())
{
if (it->second != 0)
{
LDBLE f = jit->second / it->second;
if (f != 1)
{
original_activities.Multiply_activities_redox(it->first, f);
}
}
}
}
original_activities.merge_redox(this->master_activity);
this->master_activity = original_activities;
}
return;
}
void
cxxSolution::zero()
{
this->tc = 0.0;
this->ph = 0.0;
this->pe = 0.0;
this->mu = 0.0;
this->ah2o = 0.0;
this->total_h = 0.0;
this->total_o = 0.0;
this->cb = 0.0;
this->density = 1.0;
this->mass_water = 0.0;
this->total_alkalinity = 0.0;
this->totals.type = cxxNameDouble::ND_ELT_MOLES;
this->master_activity.type = cxxNameDouble::ND_SPECIES_LA;
this->species_gamma.type = cxxNameDouble::ND_SPECIES_GAMMA;
this->patm = 1.0;
this->initial_data = NULL;
}
void
cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
//
// Add existing solution to "this" solution
//
{
if (extensive == 0.0)
return;
LDBLE ext1 = this->mass_water;
LDBLE ext2 = addee.mass_water * extensive;
LDBLE f1 = ext1 / (ext1 + ext2);
LDBLE f2 = ext2 / (ext1 + ext2);
this->tc = f1 * this->tc + f2 * addee.tc;
this->ph = f1 * this->ph + f2 * addee.ph;
this->pe = f1 * this->pe + f2 * addee.pe;
this->mu = f1 * this->mu + f2 * addee.mu;
this->ah2o = f1 * this->mu + f2 * addee.ah2o;
this->total_h += addee.total_h * extensive;
this->total_o += addee.total_o * extensive;
this->cb += addee.cb * extensive;
this->density = f1 * this->density + f2 * addee.density;
this->mass_water += addee.mass_water * extensive;
this->total_alkalinity += addee.total_alkalinity * extensive;
this->totals.add_extensive(addee.totals, extensive);
this->master_activity.add_log_activities(addee.master_activity, f1, f2);
this->species_gamma.add_intensive(addee.species_gamma, f1, f2);
this->Add_isotopes(addee.isotopes, f2, extensive);
}
void
cxxSolution::multiply(LDBLE extensive)
//
// Multiply existing solution by extensive
//
{
if (extensive == 0.0 || extensive == 1.0)
return;
this->total_h *= extensive;
this->total_o *= extensive;
this->cb *= extensive;
this->mass_water *= extensive;
this->total_alkalinity *= extensive;
this->totals.multiply(extensive);
this->Multiply_isotopes(extensive);
}
LDBLE
cxxSolution::Get_total(const char *string) const
{
cxxNameDouble::const_iterator it = this->totals.find(string);
if (it == this->totals.end())
{
return (0.0);
}
else
{
return (it->second);
}
}
#ifdef SKIP
LDBLE
cxxSolution::Get_total_element(const char *string) const
{
cxxNameDouble::const_iterator it;
LDBLE d = 0.0;
for (it = this->totals.begin(); it != this->totals.end(); ++it)
{
// C++ way to do it
std::string ename(string);
std::string current_ename(it->first);
std::basic_string < char >::size_type indexCh;
indexCh = current_ename.find("(");
if (indexCh != std::string::npos)
{
current_ename = current_ename.substr(0, indexCh);
}
if (current_ename == ename)
{
d += it->second;
}
}
return (d);
}
#endif
void
cxxSolution::Set_total(char *string, LDBLE d)
{
this->totals[string] = d;
}
LDBLE
cxxSolution::Get_master_activity(char *string) const
{
cxxNameDouble::const_iterator it = this->master_activity.find(string);
if (it == this->master_activity.end())
{
return (0.0);
}
else
{
return (it->second);
}
}
#ifdef USE_MPI
/* ---------------------------------------------------------------------- */
void
cxxSolution::mpi_pack(std::vector < int >&ints,
std::vector < LDBLE >&doubles)
/* ---------------------------------------------------------------------- */
{
/*
* Make list of list of ints and doubles from solution structure
* This list is not the complete structure, but only enough
* for batch-reaction, advection, and transport calculations
*/
ints.push_back(this->n_user);
doubles.push_back(this->tc);
doubles.push_back(this->ph);
doubles.push_back(this->pe);
doubles.push_back(this->mu);
doubles.push_back(this->ah2o);
doubles.push_back(this->total_h);
doubles.push_back(this->total_o);
doubles.push_back(this->cb);
doubles.push_back(this->mass_water);
doubles.push_back(this->total_alkalinity);
/*
* struct conc *totals;
*/
this->totals.mpi_pack(ints, doubles);
/*
* struct master_activity *master_activity;
*/
this->master_activity.mpi_pack(ints, doubles);
/*
* struct master_activity *species_gamma
*/
this->species_gamma.mpi_pack(ints, doubles);
/*
position = 0;
int i = ints.size();
int int_array[i];
int d = doubles.size();
LDBLE double_array[d];
for (int j = 0; j < i; j++) {
int_array[j] = ints[j];
}
for (int j = 0; j < d; j++) {
double_array[j] = ints[j];
}
MPI_Send(&max_size, 1, MPI_INT, task_number, 0, MPI_COMM_WORLD);
MPI_Pack(&i, 1, MPI_INT, buffer, max_size, &position, MPI_COMM_WORLD);
MPI_Pack(&int_array, i, MPI_INT, buffer, max_size, &position, MPI_COMM_WORLD);
MPI_Pack(&d, 1, MPI_INT, buffer, max_size, &position, MPI_COMM_WORLD);
MPI_Pack(&double_array, d, MPI_DOUBLE, buffer, max_size, &position, MPI_COMM_WORLD);
MPI_Send(buffer, position, MPI_PACKED, task_number, 0, MPI_COMM_WORLD);
buffer = (void *) free_check_null(buffer);
*/
}
/* ---------------------------------------------------------------------- */
void
cxxSolution::mpi_unpack(int *ints, int *ii, LDBLE *doubles, int *dd)
/* ---------------------------------------------------------------------- */
{
int i = *ii;
int d = *dd;
this->n_user = ints[i++];
this->n_user_end = this->n_user;
this->description = " ";
this->tc = doubles[d++];
this->ph = doubles[d++];
this->pe = doubles[d++];
this->mu = doubles[d++];
this->ah2o = doubles[d++];
this->total_h = doubles[d++];
this->total_o = doubles[d++];
this->cb = doubles[d++];
this->mass_water = doubles[d++];
this->total_alkalinity = doubles[d++];
/*
* struct conc *totals;
*/
this->totals.mpi_unpack(ints, &i, doubles, &d);
/*
* struct master_activity *master_activity;
*/
this->master_activity.mpi_unpack(ints, &i, doubles, &d);
/*
* struct master_activity *species_gamma;
*/
this->species_gamma.mpi_unpack(ints, &i, doubles, &d);
*ii = i;
*dd = d;
}
/* ---------------------------------------------------------------------- */
void
cxxSolution::mpi_send(int task_number)
/* ---------------------------------------------------------------------- */
{
//int count_totals, count_totals_position, count_activity, count_activity_position;
int max_size, member_size, position;
//int ints[MESSAGE_MAX_NUMBERS];
//LDBLE doubles[MESSAGE_MAX_NUMBERS];
void *buffer;
std::vector < int >ints;
std::vector < LDBLE >doubles;
/*
* Make list of list of ints and doubles from solution structure
* This list is not the complete structure, but only enough
* for batch-reaction, advection, and transport calculations
*/
ints.push_back(this->n_user);
/* int n_user_end; */
/* char *description; */
doubles.push_back(this->tc);
doubles.push_back(this->ph);
doubles.push_back(this->pe);
doubles.push_back(this->mu);
doubles.push_back(this->ah2o);
doubles.push_back(this->total_h);
doubles.push_back(this->total_o);
doubles.push_back(this->cb);
doubles.push_back(this->mass_water);
doubles.push_back(this->total_alkalinity);
/*
* struct conc *totals;
*/
this->totals.mpi_pack(ints, doubles);
/*
* struct master_activity *master_activity;
*/
this->master_activity.mpi_pack(ints, doubles);
/*
* struct master_activity *species_gamma
*/
this->species_gamma.mpi_pack(ints, doubles);
/* int count_isotopes; */
/* struct isotope *isotopes; */
if (phreeqc_ptr-> input_error > 0)
{
std::string errstr("Stopping due to errors\n");
error_msg(errstr.c_str(), STOP);
}
/*
* Malloc space for a buffer
*/
max_size = 0;
//MPI_Pack_size(MESSAGE_MAX_NUMBERS, MPI_INT, MPI_COMM_WORLD, &member_size);
MPI_Pack_size((int) ints.size(), MPI_INT, MPI_COMM_WORLD, &member_size);
max_size += member_size;
//MPI_Pack_size(MESSAGE_MAX_NUMBERS, MPI_DOUBLE, MPI_COMM_WORLD, &member_size);
MPI_Pack_size((int) doubles.size(), MPI_DOUBLE, MPI_COMM_WORLD,
&member_size);
max_size += member_size + 10;
buffer = phreeqc_ptr-> PHRQ_malloc(max_size);
if (buffer == NULL)
malloc_error();
/*
* Send message to processor
*/
position = 0;
int i = (int) ints.size();
int *int_array = new int[i];
int d = (int) doubles.size();
LDBLE *double_array = new LDBLE[d];
for (int j = 0; j < i; j++)
{
int_array[j] = ints[j];
}
for (int j = 0; j < d; j++)
{
double_array[j] = doubles[j];
}
MPI_Send(&max_size, 1, MPI_INT, task_number, 0, MPI_COMM_WORLD);
MPI_Pack(&i, 1, MPI_INT, buffer, max_size, &position, MPI_COMM_WORLD);
MPI_Pack(&int_array, i, MPI_INT, buffer, max_size, &position,
MPI_COMM_WORLD);
MPI_Pack(&d, 1, MPI_INT, buffer, max_size, &position, MPI_COMM_WORLD);
MPI_Pack(&double_array, d, MPI_DOUBLE, buffer, max_size, &position,
MPI_COMM_WORLD);
MPI_Send(buffer, position, MPI_PACKED, task_number, 0, MPI_COMM_WORLD);
buffer = (void *) free_check_null(buffer);
delete[]int_array;
delete[]double_array;
}
/* ---------------------------------------------------------------------- */
void
cxxSolution::mpi_recv(int task_number)
/* ---------------------------------------------------------------------- */
{
MPI_Status mpi_status;
/*
* Malloc space for a buffer
*/
int max_size;
// buffer size
MPI_Recv(&max_size, 1, MPI_INT, task_number, 0, MPI_COMM_WORLD,
&mpi_status);
void *buffer = phreeqc_ptr-> PHRQ_malloc(max_size);
if (buffer == NULL)
malloc_error();
/*
* Recieve solution
*/
MPI_Recv(buffer, max_size, MPI_PACKED, task_number, 0, MPI_COMM_WORLD,
&mpi_status);
int position = 0;
int msg_size;
MPI_Get_count(&mpi_status, MPI_PACKED, &msg_size);
/* Unpack ints */
int count_ints;
MPI_Unpack(buffer, msg_size, &position, &count_ints, 1, MPI_INT,
MPI_COMM_WORLD);
int *ints = new int[count_ints];
MPI_Unpack(buffer, msg_size, &position, ints, count_ints, MPI_INT,
MPI_COMM_WORLD);
/* Unpack doubles */
int count_doubles;
MPI_Unpack(buffer, msg_size, &position, &count_doubles, 1, MPI_INT,
MPI_COMM_WORLD);
LDBLE *doubles = new LDBLE[count_doubles];
MPI_Unpack(buffer, msg_size, &position, doubles, count_doubles,
MPI_DOUBLE, MPI_COMM_WORLD);
buffer = free_check_null(buffer);
/*
* Make list of list of ints and doubles from solution structure
* This list is not the complete structure, but only enough
* for batch-reaction, advection, and transport calculations
*/
int i = 0;
int d = 0;
/* int new_def; */
/* solution_ptr->new_def = FALSE; */
/* int n_user; */
this->n_user = ints[i++];
/* int n_user_end; */
this->n_user_end = this->n_user;
/*debugging */
//this->description = (char *) free_check_null(this->description);
//this->description = string_duplicate(" ");
this->description = " ";
this->tc = doubles[d++];
this->ph = doubles[d++];
this->pe = doubles[d++];
this->mu = doubles[d++];
this->ah2o = doubles[d++];
this->total_h = doubles[d++];
this->total_o = doubles[d++];
this->cb = doubles[d++];
this->mass_water = doubles[d++];
this->total_alkalinity = 0;
/*
* struct conc *totals;
*/
this->totals.mpi_unpack(ints, &i, doubles, &d);
/*
* struct master_activity *master_activity;
*/
this->master_activity.mpi_unpack(ints, &i, doubles, &d);
/*
* struct master_activity *species_gamma;
*/
this->species_gamma.mpi_unpack(ints, &i, doubles, &d);
delete[]ints;
delete[]doubles;
}
#endif
void
cxxSolution::Set_master_activity(char *string, LDBLE d)
{
this->master_activity[string] = d;
}
void
cxxSolution::Add_isotopes(const std::map < std::string, cxxSolutionIsotope > & old, LDBLE intensive, LDBLE extensive)
{
for (std::map < std::string, cxxSolutionIsotope >::const_iterator itold = old.begin(); itold != old.end(); ++itold)
{
std::map < std::string, cxxSolutionIsotope >::iterator it_this;
it_this = this->isotopes.find(itold->first);
if (it_this != this->isotopes.end())
{
LDBLE t = it_this->second.Get_total();
t += itold->second.Get_total() * extensive;
it_this->second.Set_total(t);
t = it_this->second.Get_ratio();
t += itold->second.Get_ratio() * intensive;
it_this->second.Set_ratio(t);
t = it_this->second.Get_ratio_uncertainty();
t += itold->second.Get_ratio_uncertainty() * intensive;
it_this->second.Set_ratio_uncertainty(t);
it_this->second.Set_ratio_uncertainty_defined(it_this->second.Get_ratio_uncertainty_defined()
|| itold->second.Get_ratio_uncertainty_defined());
}
else
{
cxxSolutionIsotope iso(itold->second);
iso.Set_total(itold->second.Get_total() * extensive);
this->Get_isotopes()[iso.Get_isotope_name()] = iso;
}
}
}
void
cxxSolution::Multiply_isotopes(LDBLE extensive)
{
std::map < std::string, cxxSolutionIsotope>::iterator it;
for (it = this->isotopes.begin(); it != this->isotopes.end(); it++)
{
LDBLE total = it->second.Get_total();
total *= extensive;
it->second.Set_total(total);
}
}
const std::vector< std::string >::value_type temp_vopts[] = {
std::vector< std::string >::value_type("totals"), // 0
std::vector< std::string >::value_type("activities"), // 1
std::vector< std::string >::value_type("gammas"), // 2
std::vector< std::string >::value_type("isotopes"), // 3
std::vector< std::string >::value_type("temp"), // 4
std::vector< std::string >::value_type("tc_avoid_conflict_with_technetium"), // 5
std::vector< std::string >::value_type("temperature"), // 6
std::vector< std::string >::value_type("ph"), // 7
std::vector< std::string >::value_type("pe"), // 8
std::vector< std::string >::value_type("mu"), // 9
std::vector< std::string >::value_type("ionic_strength"), // 10
std::vector< std::string >::value_type("ah2o"), // 11
std::vector< std::string >::value_type("activity_water"), // 12
std::vector< std::string >::value_type("total_h"), // 13
std::vector< std::string >::value_type("total_o"), // 14
std::vector< std::string >::value_type("mass_water"), // 15
std::vector< std::string >::value_type("mass_h2o"), // 16
std::vector< std::string >::value_type("total_alkalinity"), // 17
std::vector< std::string >::value_type("total_alk"), // 18
std::vector< std::string >::value_type("cb"), // 19
std::vector< std::string >::value_type("charge_balance"), // 20
std::vector< std::string >::value_type("density") // 21
};
const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
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