iphreeqc/StorageBin.cxx
2018-12-11 17:17:49 -07:00

1788 lines
40 KiB
C++

// StorageBin.cxx: implementation of the cxxStorageBin class.
//
//////////////////////////////////////////////////////////////////////
#ifdef _DEBUG
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
#endif
#include <fstream>
#include <iostream> // std::cout std::cerr
#include <cassert> // assert
#include <algorithm> // std::sort
#include "Utils.h" // define first
#include "Phreeqc.h"
#include "NameDouble.h"
#include "StorageBin.h"
#include "SSassemblage.h"
#include "Solution.h"
#include "Exchange.h"
#include "GasPhase.h"
#include "cxxKinetics.h"
#include "PPassemblage.h"
#include "SS.h"
#include "SSassemblage.h"
#include "Surface.h"
#include "cxxMix.h"
#include "Reaction.h"
#include "Temperature.h"
#include "phqalloc.h"
#include "Use.h"
//////////////////////////////////////////////////////////////////////
// Construction/Destruction
//////////////////////////////////////////////////////////////////////
cxxStorageBin::cxxStorageBin(PHRQ_io *io)
:
PHRQ_base(io)
{
// default constructor for cxxStorageBin
this->system.Set_io(io);
this->system.Initialize();
}
cxxStorageBin::cxxStorageBin(cxxUse &use_ref, PHRQ_io *io)
:
PHRQ_base(io)
{
this->system.Set_io(io);
this->system.Initialize();
// Solution
if (use_ref.Get_solution_ptr() != NULL)
{
this->Set_Solution(use_ref.Get_solution_ptr()->Get_n_user(), use_ref.Get_solution_ptr());
}
// Exchange
if (use_ref.Get_exchange_ptr() != NULL)
{
this->Set_Exchange(use_ref.Get_exchange_ptr()->Get_n_user(), use_ref.Get_exchange_ptr());
}
// gas_phase
if (use_ref.Get_gas_phase_ptr() != NULL)
{
this->Set_GasPhase(use_ref.Get_gas_phase_ptr()->Get_n_user(), use_ref.Get_gas_phase_ptr());
}
// kinetics
if (use_ref.Get_kinetics_ptr() != NULL)
{
this->Set_Kinetics(use_ref.Get_kinetics_ptr()->Get_n_user(), use_ref.Get_kinetics_ptr());
}
// pp_assemblage
if (use_ref.Get_pp_assemblage_ptr() != NULL)
{
this->Set_PPassemblage(use_ref.Get_pp_assemblage_ptr()->Get_n_user(), use_ref.Get_pp_assemblage_ptr());
}
// ss_assemblage
if (use_ref.Get_ss_assemblage_ptr() != NULL)
{
this->Set_SSassemblage(use_ref.Get_ss_assemblage_ptr()->Get_n_user(), use_ref.Get_ss_assemblage_ptr());
}
// surface
if (use_ref.Get_surface_ptr() != NULL)
{
this->Set_Surface(use_ref.Get_surface_ptr()->Get_n_user(), use_ref.Get_surface_ptr());
}
// mix
if (use_ref.Get_mix_ptr() != NULL)
{
this->Set_Mix(use_ref.Get_mix_ptr()->Get_n_user(), use_ref.Get_mix_ptr());
}
// reaction
if (use_ref.Get_reaction_ptr() != NULL)
{
this->Set_Reaction(use_ref.Get_reaction_ptr()->Get_n_user(), use_ref.Get_reaction_ptr());
}
// reaction temperature
if (use_ref.Get_temperature_ptr() != NULL)
{
this->Set_Temperature(use_ref.Get_temperature_ptr()->Get_n_user(), use_ref.Get_temperature_ptr());
}
// reaction pressure
if (use_ref.Get_pressure_ptr() != NULL)
{
this->Set_Pressure(use_ref.Get_pressure_ptr()->Get_n_user(), use_ref.Get_pressure_ptr());
}
}
cxxStorageBin::~cxxStorageBin()
{
}
void
cxxStorageBin::Add(cxxStorageBin &src, int n)
{
// Solution
if (src.Get_Solution(n) != NULL)
{
this->Set_Solution(n, src.Get_Solution(n));
}
// Exchange
if (src.Get_Exchange(n) != NULL)
{
this->Set_Exchange(n, src.Get_Exchange(n));
}
// gas_phase
if (src.Get_GasPhase(n) != NULL)
{
this->Set_GasPhase(n, src.Get_GasPhase(n));
}
// kinetics
if (src.Get_Kinetics(n) != NULL)
{
this->Set_Kinetics(n, src.Get_Kinetics(n));
}
// pp_assemblage
if (src.Get_PPassemblage(n) != NULL)
{
this->Set_PPassemblage(n, src.Get_PPassemblage(n));
}
// ss_assemblage
if (src.Get_SSassemblage(n) != NULL)
{
this->Set_SSassemblage(n, src.Get_SSassemblage(n));
}
// surface
if (src.Get_Surface(n) != NULL)
{
this->Set_Surface(n, src.Get_Surface(n));
}
// mix
if (src.Get_Mix(n) != NULL)
{
this->Set_Mix(n, src.Get_Mix(n));
}
// reaction
if (src.Get_Reaction(n) != NULL)
{
this->Set_Reaction(n, src.Get_Reaction(n));
}
// reaction temperature
if (src.Get_Temperature(n) != NULL)
{
this->Set_Temperature(n, src.Get_Temperature(n));
}
// reaction pressure
if (src.Get_Pressure(n) != NULL)
{
this->Set_Pressure(n, src.Get_Pressure(n));
}
}
void
cxxStorageBin::Add_uz(cxxStorageBin &uzbin)
{
cxxMix mx;
mx.Add(0, 1.0);
mx.Add(1, 1.0);
// Solution
// Exchange
{
std::map<int, cxxExchange>::iterator it_uz = uzbin.Get_Exchangers().begin();
std::map<int, cxxExchange> temp_map;
for (; it_uz != uzbin.Get_Exchangers().end(); it_uz++)
{
int n_user = it_uz->second.Get_n_user();
std::map < int, cxxExchange >::iterator it_sz = this->Exchangers.find(n_user);
if (it_sz == this->Exchangers.end())
{
this->Exchangers[n_user] = it_uz->second;
}
else
{
temp_map[0] = it_uz->second;
temp_map[1] = it_sz->second;
cxxExchange temp_entity(temp_map, mx, n_user);
this->Exchangers[n_user] = temp_entity;
}
}
}
// gas_phase
{
std::map<int, cxxGasPhase>::iterator it_uz = uzbin.Get_GasPhases().begin();
std::map<int, cxxGasPhase> temp_map;
for (; it_uz != uzbin.Get_GasPhases().end(); it_uz++)
{
int n_user = it_uz->second.Get_n_user();
std::map < int, cxxGasPhase >::iterator it_sz = this->GasPhases.find(n_user);
if (it_sz == this->GasPhases.end())
{
this->GasPhases[n_user] = it_uz->second;
}
else
{
temp_map[0] = it_uz->second;
temp_map[1] = it_sz->second;
cxxGasPhase temp_entity(temp_map, mx, n_user);
this->GasPhases[n_user] = temp_entity;
}
}
}
// kinetics
{
std::map<int, cxxKinetics>::iterator it_uz = uzbin.Get_Kinetics().begin();
std::map<int, cxxKinetics> temp_map;
for (; it_uz != uzbin.Get_Kinetics().end(); it_uz++)
{
int n_user = it_uz->second.Get_n_user();
std::map < int, cxxKinetics >::iterator it_sz = this->Kinetics.find(n_user);
if (it_sz == this->Kinetics.end())
{
this->Kinetics[n_user] = it_uz->second;
}
else
{
temp_map[0] = it_uz->second;
temp_map[1] = it_sz->second;
cxxKinetics temp_entity(temp_map, mx, n_user);
this->Kinetics[n_user] = temp_entity;
}
}
}
// pp_assemblage
{
std::map<int, cxxPPassemblage>::iterator it_uz = uzbin.Get_PPassemblages().begin();
std::map<int, cxxPPassemblage> temp_map;
for (; it_uz != uzbin.Get_PPassemblages().end(); it_uz++)
{
int n_user = it_uz->second.Get_n_user();
std::map < int, cxxPPassemblage >::iterator it_sz = this->PPassemblages.find(n_user);
if (it_sz == this->PPassemblages.end())
{
this->PPassemblages[n_user] = it_uz->second;
}
else
{
temp_map[0] = it_uz->second;
temp_map[1] = it_sz->second;
cxxPPassemblage temp_entity(temp_map, mx, n_user);
this->PPassemblages[n_user] = temp_entity;
}
}
}
// ss_assemblage
{
std::map<int, cxxSSassemblage>::iterator it_uz = uzbin.Get_SSassemblages().begin();
std::map<int, cxxSSassemblage> temp_map;
for (; it_uz != uzbin.Get_SSassemblages().end(); it_uz++)
{
int n_user = it_uz->second.Get_n_user();
std::map < int, cxxSSassemblage >::iterator it_sz = this->SSassemblages.find(n_user);
if (it_sz == this->SSassemblages.end())
{
this->SSassemblages[n_user] = it_uz->second;
}
else
{
temp_map[0] = it_uz->second;
temp_map[1] = it_sz->second;
cxxSSassemblage temp_entity(temp_map, mx, n_user);
this->SSassemblages[n_user] = temp_entity;
}
}
}
// surface
{
std::map<int, cxxSurface>::iterator it_uz = uzbin.Get_Surfaces().begin();
std::map<int, cxxSurface> temp_map;
for (; it_uz != uzbin.Get_Surfaces().end(); it_uz++)
{
int n_user = it_uz->second.Get_n_user();
std::map < int, cxxSurface >::iterator it_sz = this->Surfaces.find(n_user);
if (it_sz == this->Surfaces.end())
{
this->Surfaces[n_user] = it_uz->second;
}
else
{
temp_map[0] = it_uz->second;
temp_map[1] = it_sz->second;
cxxSurface temp_entity(temp_map, mx, n_user);
this->Surfaces[n_user] = temp_entity;
}
}
}
// mix
// reaction
// reaction temperature
// reaction pressure
}
void
cxxStorageBin::Copy(int destination, int source)
{
if (destination == source)
return;
this->Remove(destination);
// Solution
{
std::map < int, cxxSolution >::iterator it = this->Solutions.find(source);
if (it != this->Solutions.end())
{
this->Set_Solution(destination, &(it->second));
}
}
// Exchange
{
std::map < int, cxxExchange >::iterator it = this->Exchangers.find(source);
if (it != this->Exchangers.end())
{
this->Set_Exchange(destination, &(it->second));
}
}
// gas_phase
{
std::map < int, cxxGasPhase >::iterator it = this->GasPhases.find(source);
if (it != this->GasPhases.end())
{
this->Set_GasPhase(destination, &(it->second));
}
}
// kinetics
{
std::map < int, cxxKinetics >::iterator it = this->Kinetics.find(source);
if (it != this->Kinetics.end())
{
this->Set_Kinetics(destination, &(it->second));
}
}
// pp_assemblage
{
std::map < int, cxxPPassemblage >::iterator it = this->PPassemblages.find(source);
if (it != this->PPassemblages.end())
{
this->Set_PPassemblage(destination, &(it->second));
}
}
// ss_assemblage
{
std::map < int, cxxSSassemblage >::iterator it = this->SSassemblages.find(source);
if (it != this->SSassemblages.end())
{
this->Set_SSassemblage(destination, &(it->second));
}
}
// surface
{
std::map < int, cxxSurface >::iterator it = this->Surfaces.find(source);
if (it != this->Surfaces.end())
{
this->Set_Surface(destination, &(it->second));
}
}
// mix
{
std::map < int, cxxMix >::iterator it = this->Mixes.find(source);
if (it != this->Mixes.end())
{
this->Set_Mix(destination, &(it->second));
}
}
// reaction
{
std::map < int, cxxReaction >::iterator it = this->Reactions.find(source);
if (it != this->Reactions.end())
{
this->Set_Reaction(destination, &(it->second));
}
}
// reaction temperature
{
std::map < int, cxxTemperature >::iterator it = this->Temperatures.find(source);
if (it != this->Temperatures.end())
{
this->Set_Temperature(destination, &(it->second));
}
}
// reaction pressure
{
this->Set_Pressure(destination, Utilities::Rxn_find(this->Pressures, source));
}
}
cxxSolution *
cxxStorageBin::Get_Solution(int n_user)
{
if (this->Solutions.find(n_user) != this->Solutions.end())
{
return (&(this->Solutions.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Solution(int n_user, cxxSolution * entity)
{
if (entity == NULL)
return;
Solutions[n_user] = *entity;
Solutions.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Solution(int n_user, cxxSolution & entity)
{
Solutions[n_user] = entity;
Solutions.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Solution(int n_user)
{
Solutions.erase(n_user);
}
cxxExchange *
cxxStorageBin::Get_Exchange(int n_user)
{
if (this->Exchangers.find(n_user) != this->Exchangers.end())
{
return (&(this->Exchangers.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Exchange(int n_user, cxxExchange * entity)
{
if (entity == NULL)
return;
Exchangers[n_user] = *entity;
Exchangers.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Exchange(int n_user, cxxExchange & entity)
{
Exchangers[n_user] = entity;
Exchangers.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Exchange(int n_user)
{
Exchangers.erase(n_user);
}
cxxPPassemblage *
cxxStorageBin::Get_PPassemblage(int n_user)
{
if (this->PPassemblages.find(n_user) != this->PPassemblages.end())
{
return (&(this->PPassemblages.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_PPassemblage(int n_user, cxxPPassemblage * entity)
{
if (entity == NULL)
return;
PPassemblages[n_user] = *entity;
PPassemblages.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_PPassemblage(int n_user, cxxPPassemblage & entity)
{
PPassemblages[n_user] = entity;
PPassemblages.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_PPassemblage(int n_user)
{
PPassemblages.erase(n_user);
}
cxxGasPhase *
cxxStorageBin::Get_GasPhase(int n_user)
{
if (this->GasPhases.find(n_user) != this->GasPhases.end())
{
return (&(this->GasPhases.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_GasPhase(int n_user, cxxGasPhase * entity)
{
if (entity == NULL)
return;
GasPhases[n_user] = *entity;
GasPhases.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_GasPhase(int n_user, cxxGasPhase & entity)
{
GasPhases[n_user] = entity;
GasPhases.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_GasPhase(int n_user)
{
GasPhases.erase(n_user);
}
cxxSSassemblage *
cxxStorageBin::Get_SSassemblage(int n_user)
{
if (this->SSassemblages.find(n_user) != this->SSassemblages.end())
{
return (&(this->SSassemblages.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_SSassemblage(int n_user, cxxSSassemblage * entity)
{
if (entity == NULL)
return;
SSassemblages[n_user] = *entity;
SSassemblages.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_SSassemblage(int n_user, cxxSSassemblage & entity)
{
SSassemblages[n_user] = entity;
SSassemblages.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_SSassemblage(int n_user)
{
SSassemblages.erase(n_user);
}
cxxKinetics *
cxxStorageBin::Get_Kinetics(int n_user)
{
if (this->Kinetics.find(n_user) != this->Kinetics.end())
{
return (&(this->Kinetics.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Kinetics(int n_user, cxxKinetics * entity)
{
if (entity == NULL)
return;
Kinetics[n_user] = *entity;
Kinetics.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Kinetics(int n_user, cxxKinetics & entity)
{
Kinetics[n_user] = entity;
Kinetics.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Kinetics(int n_user)
{
Kinetics.erase(n_user);
}
cxxSurface *
cxxStorageBin::Get_Surface(int n_user)
{
if (this->Surfaces.find(n_user) != this->Surfaces.end())
{
return (&(this->Surfaces.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Surface(int n_user, cxxSurface * entity)
{
if (entity == NULL)
return;
Surfaces[n_user] = *entity;
Surfaces.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Surface(int n_user, cxxSurface & entity)
{
Surfaces[n_user] = entity;
Surfaces.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Surface(int n_user)
{
Surfaces.erase(n_user);
}
cxxMix *
cxxStorageBin::Get_Mix(int n_user)
{
if (this->Mixes.find(n_user) != this->Mixes.end())
{
return (&(this->Mixes.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Mix(int n_user, cxxMix * entity)
{
if (entity == NULL)
return;
Mixes[n_user] = *entity;
Mixes.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Mix(int n_user, cxxMix & entity)
{
Mixes[n_user] = entity;
Mixes.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Mix(int n_user)
{
Mixes.erase(n_user);
}
cxxReaction *
cxxStorageBin::Get_Reaction(int n_user)
{
if (this->Reactions.find(n_user) != this->Reactions.end())
{
return (&(this->Reactions.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Reaction(int n_user, cxxReaction * entity)
{
if (entity == NULL)
return;
Reactions[n_user] = *entity;
Reactions.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Reaction(int n_user, cxxReaction & entity)
{
Reactions[n_user] = entity;
Reactions.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Reaction(int n_user)
{
Reactions.erase(n_user);
}
cxxTemperature *
cxxStorageBin::Get_Temperature(int n_user)
{
if (this->Temperatures.find(n_user) != this->Temperatures.end())
{
return (&(this->Temperatures.find(n_user)->second));
}
return (NULL);
}
void
cxxStorageBin::Set_Temperature(int n_user, cxxTemperature * entity)
{
if (entity == NULL)
return;
Temperatures[n_user] = *entity;
Temperatures.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Temperature(int n_user, cxxTemperature & entity)
{
Temperatures[n_user] = entity;
Temperatures.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Temperature(int n_user)
{
Temperatures.erase(n_user);
}
cxxPressure *
cxxStorageBin::Get_Pressure(int n_user)
{
return Utilities::Rxn_find(this->Pressures, n_user);
}
void
cxxStorageBin::Set_Pressure(int n_user, cxxPressure * entity)
{
if (entity == NULL)
return;
Pressures[n_user] = *entity;
Pressures.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Set_Pressure(int n_user, cxxPressure & entity)
{
Pressures[n_user] = entity;
Pressures.find(n_user)->second.Set_n_user_both(n_user);
}
void
cxxStorageBin::Remove_Pressure(int n_user)
{
Pressures.erase(n_user);
}
std::map < int, cxxSolution > &
cxxStorageBin::Get_Solutions()
{
return this->Solutions;
}
std::map < int, cxxExchange > &
cxxStorageBin::Get_Exchangers()
{
return this->Exchangers;
}
std::map < int, cxxGasPhase > &
cxxStorageBin::Get_GasPhases()
{
return this->GasPhases;
}
std::map < int, cxxKinetics > &
cxxStorageBin::Get_Kinetics()
{
return this->Kinetics;
}
std::map < int, cxxPPassemblage > &
cxxStorageBin::Get_PPassemblages()
{
return this->PPassemblages;
}
std::map < int, cxxSSassemblage > &
cxxStorageBin::Get_SSassemblages()
{
return this->SSassemblages;
}
std::map < int, cxxSurface > &
cxxStorageBin::Get_Surfaces()
{
return this->Surfaces;
}
std::map < int, cxxMix > &
cxxStorageBin::Get_Mixes()
{
return this->Mixes;
}
std::map < int, cxxReaction > &
cxxStorageBin::Get_Reactions()
{
return this->Reactions;
}
std::map < int, cxxTemperature > &
cxxStorageBin::Get_Temperatures()
{
return this->Temperatures;
}
std::map < int, cxxPressure > &
cxxStorageBin::Get_Pressures()
{
return this->Pressures;
}
#ifdef SKIP
void
cxxStorageBin::dump_xml(std::ostream & s_oss, unsigned int indent) const 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);
// StorageBin element and attributes
s_oss << indent0;
s_oss << "<mix " << "\n";
s_oss << indent1;
s_oss << "pitzer_mix_gammas=\"" << this->
pitzer_mix_gammas << "\"" << "\n";
// components
s_oss << indent1;
s_oss << "<component " << "\n";
for (std::list < cxxStorageBinComp >::const_iterator it =
mixComps.begin(); it != mixComps.end(); ++it)
{
it->dump_xml(s_oss, indent + 2);
}
return;
}
#endif
void
cxxStorageBin::dump_raw(std::ostream & s_oss, unsigned int indent) const
{
// Dump all data
s_oss.precision(DBL_DIG - 1);
// Solutions
Utilities::Rxn_dump_raw(Solutions, s_oss, indent);
// Exchange
Utilities::Rxn_dump_raw(Exchangers, s_oss, indent);
// Gas Phases
Utilities::Rxn_dump_raw(GasPhases, s_oss, indent);
// Kinetics
Utilities::Rxn_dump_raw(Kinetics, s_oss, indent);
// PPassemblage
Utilities::Rxn_dump_raw(PPassemblages, s_oss, indent);
// SSassemblage
Utilities::Rxn_dump_raw(SSassemblages, s_oss, indent);
// Surface
Utilities::Rxn_dump_raw(Surfaces, s_oss, indent);
// Mix
Utilities::Rxn_dump_raw(Mixes, s_oss, indent);
// Reactions
Utilities::Rxn_dump_raw(Reactions, s_oss, indent);
// Temperature
Utilities::Rxn_dump_raw(Temperatures, s_oss, indent);
}
void
cxxStorageBin::dump_raw(std::ostream & s_oss, int n, unsigned int indent, int *n_out)
{
// Dump one user number, optionally change number from n to n_out
int n_user_local = (n_out != NULL) ? *n_out : n;
s_oss.precision(DBL_DIG - 1);
// Solutions
if (this->Get_Solution(n) != NULL)
{
this->Get_Solution(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Exchange
if (this->Get_Exchange(n) != NULL)
{
this->Get_Exchange(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Gas Phases
if (this->Get_GasPhase(n) != NULL)
{
this->Get_GasPhase(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Kinetics
if (this->Get_Kinetics(n) != NULL)
{
this->Get_Kinetics(n)->dump_raw(s_oss, indent, &n_user_local);
}
// PPassemblage
if (this->Get_PPassemblage(n) != NULL)
{
this->Get_PPassemblage(n)->dump_raw(s_oss, indent, &n_user_local);
}
// SSassemblage
if (this->Get_SSassemblage(n) != NULL)
{
this->Get_SSassemblage(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Surface
if (this->Get_Surface(n) != NULL)
{
this->Get_Surface(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Mix
if (this->Get_Mix(n) != NULL)
{
this->Get_Mix(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Reaction
if (this->Get_Reaction(n) != NULL)
{
this->Get_Reaction(n)->dump_raw(s_oss, indent, &n_user_local);
}
// Temperature
if (this->Get_Temperature(n) != NULL)
{
this->Get_Temperature(n)->dump_raw(s_oss, indent, &n_user_local);
}
}
void
cxxStorageBin::dump_raw_range(std::ostream & s_oss, int start, int end, unsigned int indent) const
{
// Dump all data
s_oss.precision(DBL_DIG - 1);
// Solutions
Utilities::Rxn_dump_raw_range(Solutions, s_oss, start, end, indent);
// Exchange
Utilities::Rxn_dump_raw_range(Exchangers, s_oss, start, end, indent);
// Gas Phases
Utilities::Rxn_dump_raw_range(GasPhases, s_oss, start, end, indent);
// Kinetics
Utilities::Rxn_dump_raw_range(Kinetics, s_oss, start, end, indent);
// PPassemblage
Utilities::Rxn_dump_raw_range(PPassemblages, s_oss, start, end, indent);
// SSassemblage
Utilities::Rxn_dump_raw_range(SSassemblages, s_oss, start, end, indent);
// Surface
Utilities::Rxn_dump_raw_range(Surfaces, s_oss, start, end, indent);
// Mix
Utilities::Rxn_dump_raw_range(Mixes, s_oss, start, end, indent);
// Reactions
Utilities::Rxn_dump_raw_range(Reactions, s_oss, start, end, indent);
// Temperature
Utilities::Rxn_dump_raw_range(Temperatures, s_oss, start, end, indent);
}
void
cxxStorageBin::read_raw(CParser & parser)
{
PHRQ_io::LINE_TYPE i;
while ((i =
parser.check_line("StorageBin read_raw", false, true, true,
true)) != PHRQ_io::LT_KEYWORD)
{
if (i == PHRQ_io::LT_EOF)
return; // PHRQ_io::LT_EOF;
}
for (;;)
{
switch (parser.next_keyword())
{
case Keywords::KEY_END:
case Keywords::KEY_NONE:
goto END_OF_SIMULATION_INPUT;
break;
case Keywords::KEY_SOLUTION_RAW:
{
cxxSolution entity(this->Get_io());
entity.read_raw(parser);
Solutions[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_SOLUTION_MODIFY:
{
Utilities::SB_read_modify(this->Solutions, parser);
}
break;
case Keywords::KEY_EXCHANGE_RAW:
{
cxxExchange entity(this->Get_io());
entity.read_raw(parser);
Exchangers[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_EXCHANGE_MODIFY:
{
Utilities::SB_read_modify(this->Exchangers, parser);
}
break;
case Keywords::KEY_GAS_PHASE_RAW:
{
cxxGasPhase entity(this->Get_io());
entity.read_raw(parser);
GasPhases[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_GAS_PHASE_MODIFY:
{
Utilities::SB_read_modify(this->GasPhases, parser);
}
break;
case Keywords::KEY_KINETICS_RAW:
{
cxxKinetics entity(this->Get_io());
entity.read_raw(parser);
Kinetics[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_KINETICS_MODIFY:
{
Utilities::SB_read_modify(this->Kinetics, parser);
}
break;
case Keywords::KEY_EQUILIBRIUM_PHASES_RAW:
{
cxxPPassemblage entity(this->Get_io());
entity.read_raw(parser);
PPassemblages[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY:
{
Utilities::SB_read_modify(this->PPassemblages, parser);
}
break;
case Keywords::KEY_SOLID_SOLUTIONS_RAW:
{
cxxSSassemblage entity;
entity.read_raw(parser);
SSassemblages[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_SOLID_SOLUTIONS_MODIFY:
{
Utilities::SB_read_modify(this->SSassemblages, parser);
}
break;
case Keywords::KEY_SURFACE_RAW:
{
cxxSurface entity(this->Get_io());
entity.read_raw(parser);
Surfaces[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_SURFACE_MODIFY:
{
Utilities::SB_read_modify(this->Surfaces, parser);
}
break;
case Keywords::KEY_REACTION_TEMPERATURE_RAW:
{
cxxTemperature entity(this->Get_io());
entity.read_raw(parser);
Temperatures[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_REACTION_RAW:
{
cxxReaction entity;
entity.read_raw(parser, true);
Reactions[entity.Get_n_user()] = entity;
}
break;
case Keywords::KEY_REACTION_MODIFY:
{
Utilities::SB_read_modify(this->Reactions, parser);
}
break;
case Keywords::KEY_MIX_RAW:
{
cxxMix entity;
entity.read_raw(parser);
Mixes[entity.Get_n_user()] = entity;
}
break;
default:
{
for (;;)
{
PHRQ_io::LINE_TYPE lt;
lt = parser.check_line("read_raw", false, true, true, false);
if (lt == PHRQ_io::LT_KEYWORD)
break;
if (lt == PHRQ_io::LT_EOF)
goto END_OF_SIMULATION_INPUT;
}
}
break;
}
}
END_OF_SIMULATION_INPUT:
return; //PHRQ_io::LT_OK;
}
int
cxxStorageBin::read_raw_keyword(CParser & parser)
{
PHRQ_io::LINE_TYPE i;
int entity_number = -999;
switch (parser.next_keyword())
{
case Keywords::KEY_NONE:
case Keywords::KEY_END:
while ((i =
parser.check_line("StorageBin read_raw_keyword", false, true,
true, true)) != PHRQ_io::LT_KEYWORD)
{
if (i == PHRQ_io::LT_EOF)
break; // PHRQ_io::LT_EOF;
}
break;
case Keywords::KEY_SOLUTION_RAW:
{
cxxSolution entity(this->Get_io());
entity.read_raw(parser);
Solutions[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_EXCHANGE_RAW:
{
cxxExchange entity(this->Get_io());
entity.read_raw(parser);
Exchangers[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_GAS_PHASE_RAW:
{
cxxGasPhase entity(this->Get_io());
entity.read_raw(parser);
GasPhases[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_KINETICS_RAW:
{
cxxKinetics entity(this->Get_io());
entity.read_raw(parser);
Kinetics[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_EQUILIBRIUM_PHASES_RAW:
{
cxxPPassemblage entity(this->Get_io());
entity.read_raw(parser);
PPassemblages[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_SOLID_SOLUTIONS_RAW:
{
cxxSSassemblage entity;
entity.read_raw(parser);
SSassemblages[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_SURFACE_RAW:
{
cxxSurface entity(this->Get_io());
entity.read_raw(parser);
Surfaces[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_REACTION_TEMPERATURE_RAW:
{
cxxTemperature entity(this->Get_io());
entity.read_raw(parser);
Temperatures[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_REACTION_RAW:
{
cxxReaction entity;
entity.read_raw(parser, true);
Reactions[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
case Keywords::KEY_MIX_RAW:
{
cxxMix entity;
entity.read_raw(parser);
Mixes[entity.Get_n_user()] = entity;
entity_number = entity.Get_n_user();
}
break;
default:
break;
}
return (entity_number); //PHRQ_io::LT_OK;
}
void
cxxStorageBin::Remove(int n)
{
// Solution
this->Solutions.erase(n);
// Exchanger
this->Exchangers.erase(n);
// GasPhase
this->GasPhases.erase(n);
// Kinetics
this->Kinetics.erase(n);
// PPassemblage
this->PPassemblages.erase(n);
// SSassemblage
this->SSassemblages.erase(n);
// Surface
this->Surfaces.erase(n);
// Mixes
this->Mixes.erase(n);
// Reactions
this->Reactions.erase(n);
// Temperature
this->Temperatures.erase(n);
// Pressure
this->Pressures.erase(n);
}
void
cxxStorageBin::Clear(void)
{
// Delete all data
// Solutions
this->Solutions.clear();
// Exchange
this->Exchangers.clear();
// Gas Phases
this->GasPhases.clear();
// Kinetics
this->Kinetics.clear();
// PPassemblage
this->PPassemblages.clear();
// SSassemblage
this->SSassemblages.clear();
// Surface
this->Surfaces.clear();
// Mix
this->Mixes.clear();
// Reactions
this->Reactions.clear();
// Temperature
this->Temperatures.clear();
// Pressure
this->Pressures.clear();
}
#ifdef SKIP
cxxSolution *
cxxStorageBin::mix_cxxSolutions(cxxMix & mixmap)
{
/*
* mixes solutions based on cxxMix structure, returns new solution
* return solution must be freed by calling method
*/
LDBLE intensive, extensive;
cxxSolution *cxxsoln_ptr, *cxxsoln_ptr1;
/*
* Zero out global solution data
*/
cxxsoln_ptr = new cxxSolution(0.0);
/*
* Determine sum of mixing fractions
*/
extensive = 0.0;
std::map < int, LDBLE >*mixcomps = mixmap.comps();
std::map < int, LDBLE >::const_iterator it;
for (it = mixcomps->begin(); it != mixcomps->end(); it++)
{
extensive += it->second;
}
/*
* Add solutions
*/
for (it = mixcomps->begin(); it != mixcomps->end(); it++)
{
cxxsoln_ptr1 = &((this->Solutions.find(it->first))->second);
if (cxxsoln_ptr1 == NULL)
{
error_string = sformatf(
"Solution %d not found in mix_cxxSolutions.", it->first);
error_msg(error_string, CONTINUE);
phreeqc_ptr-> input_error++;
return (NULL);
}
intensive = it->second / extensive;
cxxsoln_ptr->add(*cxxsoln_ptr1, intensive, it->second);
}
return (cxxsoln_ptr);
}
#endif
#ifdef SKIP_OR_MOVE_TO_STRUCTURES
struct system *
cxxStorageBin::cxxStorageBin2system(Phreeqc * phreeqc_ptr, int n)
//
// make a system from storagebin
//
{
struct system *system_ptr =
(struct system *) phreeqc_ptr-> PHRQ_malloc(sizeof(struct system));
if (system_ptr == NULL)
phreeqc_ptr-> malloc_error();
// Solutions
if (this->getSolution(n) != NULL)
{
//system_ptr->solution = (this->getSolution(n))->cxxSolution2solution(phreeqc_ptr);
system_ptr->solution = phreeqc_ptr-> cxxSolution2solution(this->getSolution(n));
}
else
{
system_ptr->solution = NULL;
}
// Exchangers
if (this->getExchange(n) != NULL)
{
//system_ptr->exchange = (this->getExchange(n))->cxxExchange2exchange(phreeqc_ptr);
system_ptr->exchange = phreeqc_ptr-> cxxExchange2exchange(this->getExchange(n));
}
else
{
system_ptr->exchange = NULL;
}
// GasPhases
if (this->getGasPhase(n) != NULL)
{
//system_ptr->gas_phase = (this->getGasPhase(n))->cxxGasPhase2gas_phase(phreeqc_ptr);
system_ptr->gas_phase = phreeqc_ptr-> cxxGasPhase2gas_phase(this->getGasPhase(n));
}
else
{
system_ptr->gas_phase = NULL;
}
// Kinetics
if (this->getKinetics(n) != NULL)
{
//system_ptr->kinetics = (this->getKinetics(n))->cxxKinetics2kinetics(phreeqc_ptr);
system_ptr->kinetics = phreeqc_ptr-> cxxKinetics2kinetics(this->getKinetics(n));
}
else
{
system_ptr->kinetics = NULL;
}
// PPassemblages
if (this->getPPassemblage(n) != NULL)
{
//system_ptr->pp_assemblage =
// (this->getPPassemblage(n))->cxxPPassemblage2pp_assemblage(phreeqc_ptr);
system_ptr->pp_assemblage =
phreeqc_ptr-> cxxPPassemblage2pp_assemblage(this->getPPassemblage(n));
}
else
{
system_ptr->pp_assemblage = NULL;
}
// SSassemblages
if (this->getSSassemblage(n) != NULL)
{
//system_ptr->ss_assemblage =
// (this->getSSassemblage(n))->cxxSSassemblage2ss_assemblage(phreeqc_ptr);
system_ptr->ss_assemblage =
phreeqc_ptr-> cxxSSassemblage2ss_assemblage((this->getSSassemblage(n)));
}
else
{
system_ptr->ss_assemblage = NULL;
}
// Surfaces
if (this->getSurface(n) != NULL)
{
//system_ptr->surface = (this->getSurface(n))->cxxSurface2surface(phreeqc_ptr);
system_ptr->surface = phreeqc_ptr-> cxxSurface2surface((this->getSurface(n)));
}
else
{
system_ptr->surface = NULL;
}
return system_ptr;
}
#endif
#ifdef SKIP
cxxExchange *
cxxStorageBin::mix_cxxExchange(cxxMix & mixmap)
{
/*
* mixes exchangers based on cxxMix structure, returns new exchanger
* return exchanger must be freed by calling method
*/
cxxExchange *new_exch_ptr, *old_exch_ptr;
/*
* Zero out global solution data
*/
new_exch_ptr = new cxxExchange();
std::map < int, LDBLE >::const_iterator it_mix;
std::map < int, LDBLE >*mixcomps = mixmap.comps();
// Pitzer_exchange_gammas
it_mix = mixcomps->begin();
old_exch_ptr = &((this->Exchangers.find(it_mix->first))->second);
if (old_exch_ptr == NULL)
{
error_string = sformatf( "Exchange %d not found in mix_cxxExchange.",
it_mix->first);
error_msg(error_string, CONTINUE);
phreeqc_ptr-> input_error++;
return (NULL);
}
new_exch_ptr->set_pitzer_exchange_gammas(old_exch_ptr->
get_pitzer_exchange_gammas());
/*
* Make list of ExchComps
*/
std::vector < cxxExchComp > ec_vector;
std::vector < LDBLE >f_vector;
//
// make list of all exchange components and their mix fractions
//
for (it_mix = mixcomps->begin(); it_mix != mixcomps->end(); it_mix++)
{
old_exch_ptr = &((this->Exchangers.find(it_mix->first))->second);
if (old_exch_ptr == NULL)
{
error_string = sformatf( "Exchange %d not found in mix_cxxExchange.",
it_mix->first);
error_msg(error_string, CONTINUE);
phreeqc_ptr-> input_error++;
return (NULL);
}
// Add exchange components to vector ec_vector
std::list < cxxExchComp >::const_iterator it_ec;
std::list < cxxExchComp > &eclist = old_exch_ptr->get_exchComps();
for (it_ec = eclist.begin(); it_ec != eclist.end(); it_ec++)
{
f_vector.push_back(it_mix->second);
//cxxExchComp ec = *it_ec;
//ec_vector.push_back(ec);
ec_vector.push_back(*it_ec);
}
}
//
// Process list to make mixture
//
char *current_formula = ec_vector.begin()->get_formula();
while (current_formula != NULL)
{
std::vector < cxxExchComp > ec_subvector;
std::vector < LDBLE >f_subvector;
std::vector < cxxExchComp >::iterator it_ec = ec_vector.begin();
std::vector < LDBLE >::iterator it_f = f_vector.begin();
current_formula = NULL;
for (; it_ec != ec_vector.end(); it_ec++)
{
if (*it_f != 0)
{
if (current_formula == NULL)
current_formula = it_ec->get_formula();
if (it_ec->get_formula() == current_formula)
{
ec_subvector.push_back(*it_ec);
f_subvector.push_back(*it_f);
*it_f = 0;
//ec_vector.erase(it_ec);
//f_vector.erase(it_f);
}
}
it_f++;
}
//
// mix ec_subvector to make
// one exchange component
//
if (current_formula != NULL)
{
cxxExchComp new_comp(ec_subvector, f_subvector);
new_exch_ptr->get_exchComps().push_back(new_comp);
}
}
/*
std::ostringstream oss;
new_exch_ptr->dump_raw(oss, 0);
std::cerr << oss.str();
*/
return (new_exch_ptr);
}
#endif
cxxSystem &
cxxStorageBin::Get_System(void)
{
return this->system;
}
void
cxxStorageBin::Set_System(cxxUse *use_ptr)
{
// Initialize
this->system.Initialize();
// Solution
if (use_ptr->Get_solution_ptr() != NULL)
{
std::map < int, cxxSolution >::iterator it =
this->Solutions.find(use_ptr->Get_n_solution_user());
if (it != this->Solutions.end())
{
this->system.Set_Solution(&(it->second));
}
}
// Exchange
if (use_ptr->Get_exchange_ptr() != NULL)
{
std::map < int, cxxExchange >::iterator it =
this->Exchangers.find(use_ptr->Get_n_exchange_user());
if (it != this->Exchangers.end())
{
this->system.Set_Exchange(&(it->second));
}
}
// gas_phase
if (use_ptr->Get_gas_phase_ptr() != NULL)
{
std::map < int, cxxGasPhase >::iterator it =
this->GasPhases.find(use_ptr->Get_n_gas_phase_user());
if (it != this->GasPhases.end())
{
this->system.Set_GasPhase(&(it->second));
}
}
// kinetics
if (use_ptr->Get_kinetics_ptr() != NULL)
{
std::map < int, cxxKinetics >::iterator it =
this->Kinetics.find(use_ptr->Get_n_kinetics_user());
if (it != this->Kinetics.end())
{
this->system.Set_Kinetics(&(it->second));
}
}
// pp_assemblage
if (use_ptr->Get_pp_assemblage_ptr() != NULL)
{
std::map < int, cxxPPassemblage >::iterator it =
this->PPassemblages.find(use_ptr->Get_n_pp_assemblage_user());
if (it != this->PPassemblages.end())
{
this->system.Set_PPassemblage(&(it->second));
}
}
// ss_assemblage
if (use_ptr->Get_ss_assemblage_ptr() != NULL)
{
std::map < int, cxxSSassemblage >::iterator it =
this->SSassemblages.find(use_ptr->Get_n_ss_assemblage_user());
if (it != this->SSassemblages.end())
{
this->system.Set_SSassemblage(&(it->second));
}
}
// surface
if (use_ptr->Get_surface_ptr() != NULL)
{
std::map < int, cxxSurface >::iterator it =
this->Surfaces.find(use_ptr->Get_n_surface_user());
if (it != this->Surfaces.end())
{
this->system.Set_Surface(&(it->second));
}
}
// mix
if (use_ptr->Get_mix_ptr() != NULL)
{
std::map < int, cxxMix >::iterator it =
this->Mixes.find(use_ptr->Get_n_mix_user());
if (it != this->Mixes.end())
{
this->system.Set_Mix(&(it->second));
}
}
// reaction
if (use_ptr->Get_reaction_ptr() != NULL)
{
std::map < int, cxxReaction >::iterator it =
this->Reactions.find(use_ptr->Get_n_reaction_user());
if (it != this->Reactions.end())
{
this->system.Set_Reaction(&(it->second));
}
}
// reaction temperature
if (use_ptr->Get_temperature_ptr() != NULL)
{
std::map < int, cxxTemperature >::iterator it =
this->Temperatures.find(use_ptr->Get_n_temperature_user());
if (it != this->Temperatures.end())
{
this->system.Set_Temperature(&(it->second));
}
}
// reaction pressure
if (use_ptr->Get_pressure_ptr() != NULL)
{
cxxPressure * p = Utilities::Rxn_find(this->Pressures, use_ptr->Get_n_pressure_user());
if (p != NULL)
{
this->system.Set_Pressure(p);
}
}
}
void
cxxStorageBin::Set_System(int i)
{
// Initialize
this->system.Initialize();
// Solution
{
std::map < int, cxxSolution >::iterator it = this->Solutions.find(i);
if (it != this->Solutions.end())
{
this->system.Set_Solution(&(it->second));
}
}
// Exchange
{
std::map < int, cxxExchange >::iterator it = this->Exchangers.find(i);
if (it != this->Exchangers.end())
{
this->system.Set_Exchange(&(it->second));
}
}
// gas_phase
{
std::map < int, cxxGasPhase >::iterator it = this->GasPhases.find(i);
if (it != this->GasPhases.end())
{
this->system.Set_GasPhase(&(it->second));
}
}
// kinetics
{
std::map < int, cxxKinetics >::iterator it = this->Kinetics.find(i);
if (it != this->Kinetics.end())
{
this->system.Set_Kinetics(&(it->second));
}
}
// pp_assemblage
{
std::map < int, cxxPPassemblage >::iterator it = this->PPassemblages.find(i);
if (it != this->PPassemblages.end())
{
this->system.Set_PPassemblage(&(it->second));
}
}
// ss_assemblage
{
std::map < int, cxxSSassemblage >::iterator it = this->SSassemblages.find(i);
if (it != this->SSassemblages.end())
{
this->system.Set_SSassemblage(&(it->second));
}
}
// surface
{
std::map < int, cxxSurface >::iterator it = this->Surfaces.find(i);
if (it != this->Surfaces.end())
{
this->system.Set_Surface(&(it->second));
}
}
// mix
{
std::map < int, cxxMix >::iterator it = this->Mixes.find(i);
if (it != this->Mixes.end())
{
this->system.Set_Mix(&(it->second));
}
}
// reaction
{
std::map < int, cxxReaction >::iterator it = this->Reactions.find(i);
if (it != this->Reactions.end())
{
this->system.Set_Reaction(&(it->second));
}
}
// reaction temperature
{
std::map < int, cxxTemperature >::iterator it = this->Temperatures.find(i);
if (it != this->Temperatures.end())
{
this->system.Set_Temperature(&(it->second));
}
}
// reaction pressure
{
this->system.Set_Pressure(Utilities::Rxn_find(this->Pressures, i));
}
}