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Initial testing of SOLUTION_MODIFY and EQUILIBRIUM_PHASES_MODIFY.

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git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3721 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2009-10-27 16:38:25 +00:00
parent 2fd35ce463
commit cbfb768381
7 changed files with 171 additions and 134 deletions
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58
PPassemblage.cxx
View File

@ -44,7 +44,9 @@ eltList(pp_assemblage_ptr->next_elt)
for (i = 0; i < pp_assemblage_ptr->count_comps; i++)
{
cxxPPassemblageComp ppComp(&(pp_assemblage_ptr->pure_phases[i]));
ppAssemblageComps.push_back(ppComp);
//ppAssemblageComps.push_back(ppComp);
std::string str(ppComp.get_name());
this->ppAssemblageComps[str] = ppComp;
}
}
cxxPPassemblage::cxxPPassemblage(const std::map < int,
@ -90,8 +92,7 @@ cxxPPassemblage::cxxPPassemblage2pp_assemblage()
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);
cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(this->ppAssemblageComps);
pp_assemblage_ptr->next_elt = this->eltList.elt_list();
return (pp_assemblage_ptr);
}
@ -120,10 +121,10 @@ cxxPPassemblage::dump_xml(std::ostream & s_oss, unsigned int indent) const
// ppAssemblageComps
s_oss << indent1;
s_oss << "<pure_phases " << std::endl;
for (std::list < cxxPPassemblageComp >::const_iterator it =
for (std::map < std::string, cxxPPassemblageComp >::const_iterator it =
ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it)
{
it->dump_xml(s_oss, indent + 2);
(*it).second.dump_xml(s_oss, indent + 2);
}
}
@ -153,12 +154,12 @@ cxxPPassemblage::dump_raw(std::ostream & s_oss, unsigned int indent) const
this->eltList.dump_raw(s_oss, indent + 2);
// ppAssemblagComps
for (std::list < cxxPPassemblageComp >::const_iterator it =
for (std::map < std::string, cxxPPassemblageComp >::const_iterator it =
ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it)
{
s_oss << indent1;
s_oss << "-component" << std::endl;
it->dump_raw(s_oss, indent + 2);
(*it).second.dump_raw(s_oss, indent + 2);
}
}
@ -229,9 +230,28 @@ cxxPPassemblage::read_raw(CParser & parser, bool check)
case 1: // component
{
std::istream::pos_type pos = parser.tellg();
cxxPPassemblageComp ppComp;
ppComp.read_raw(parser);
this->ppAssemblageComps.push_back(ppComp);
ppComp.read_raw(parser, false);
if (this->ppAssemblageComps.find(ppComp.get_name()) != this->ppAssemblageComps.end())
{
cxxPPassemblageComp & comp = ppAssemblageComps.find(ppComp.get_name())->second;
parser.seekg(pos).clear();
parser.seekg(pos);
comp.read_raw(parser, false);
int i=1;
}
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;
}
}
useLastLine = true;
break;
@ -292,11 +312,11 @@ cxxPPassemblage::totalize()
{
this->totals.clear();
// component structures
for (std::list < cxxPPassemblageComp >::iterator it =
for (std::map < std::string, cxxPPassemblageComp >::iterator it =
ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it)
{
it->totalize();
this->totals.add_extensive(it->get_totals(), 1.0);
(*it).second.totalize();
this->totals.add_extensive((*it).second.get_totals(), 1.0);
}
return;
}
@ -310,27 +330,27 @@ cxxPPassemblage::add(const cxxPPassemblage & addee, double extensive)
if (extensive == 0.0)
return;
//std::list<cxxPPassemblageComp> ppAssemblageComps;
for (std::list < cxxPPassemblageComp >::const_iterator itadd =
addee.ppAssemblageComps.begin();
for (std::map < std::string, cxxPPassemblageComp >::const_iterator itadd = addee.ppAssemblageComps.begin();
itadd != addee.ppAssemblageComps.end(); ++itadd)
{
bool found = false;
for (std::list < cxxPPassemblageComp >::iterator it =
for (std::map < std::string, cxxPPassemblageComp >::iterator it =
this->ppAssemblageComps.begin();
it != this->ppAssemblageComps.end(); ++it)
{
if (it->get_name() == itadd->get_name())
if ((*it).second.get_name() == itadd->second.get_name())
{
it->add((*itadd), extensive);
(*it).second.add((*itadd).second, extensive);
found = true;
break;
}
}
if (!found)
{
cxxPPassemblageComp entity = *itadd;
cxxPPassemblageComp entity = (*itadd).second;
entity.multiply(extensive);
this->ppAssemblageComps.push_back(entity);
std::string str(entity.get_name());
this->ppAssemblageComps[str] = entity;
}
}
//cxxNameDouble eltList;

3
PPassemblage.h
View File

@ -59,7 +59,8 @@ class cxxPPassemblage:public cxxNumKeyword
void dump_xml(std::ostream & os, unsigned int indent = 0) const;
protected:
std::list < cxxPPassemblageComp > ppAssemblageComps;
//std::list < cxxPPassemblageComp > ppAssemblageComps;
std::map <std::string, cxxPPassemblageComp > ppAssemblageComps;
cxxNameDouble eltList;
cxxNameDouble totals;

152
PPassemblageComp.cxx
View File

@ -64,8 +64,7 @@ cxxPPassemblageComp::get_phase()
}
struct pure_phase *
cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(std::list <
cxxPPassemblageComp > &el)
cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(std::map < std::string, cxxPPassemblageComp > &el)
//
// Builds pure_phase structure from of cxxPPassemblageComp
//
@ -77,19 +76,19 @@ cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(std::list <
malloc_error();
int i = 0;
for (std::list < cxxPPassemblageComp >::iterator it = el.begin();
for (std::map < std::string, cxxPPassemblageComp >::iterator it = el.begin();
it != el.end(); ++it)
{
pure_phase_ptr[i].phase = it->get_phase();
pure_phase_ptr[i].name = it->name;
pure_phase_ptr[i].add_formula = it->add_formula;
pure_phase_ptr[i].si = it->si;
pure_phase_ptr[i].moles = it->moles;
pure_phase_ptr[i].delta = it->delta;
pure_phase_ptr[i].initial_moles = it->initial_moles;
pure_phase_ptr[i].force_equality = (int) it->force_equality;
pure_phase_ptr[i].dissolve_only = (int) it->dissolve_only;
pure_phase_ptr[i].precipitate_only = (int) it->precipitate_only;
pure_phase_ptr[i].phase = (*it).second.get_phase();
pure_phase_ptr[i].name = (*it).second.name;
pure_phase_ptr[i].add_formula = (*it).second.add_formula;
pure_phase_ptr[i].si = (*it).second.si;
pure_phase_ptr[i].moles = (*it).second.moles;
pure_phase_ptr[i].delta = (*it).second.delta;
pure_phase_ptr[i].initial_moles = (*it).second.initial_moles;
pure_phase_ptr[i].force_equality = (int) (*it).second.force_equality;
pure_phase_ptr[i].dissolve_only = (int) (*it).second.dissolve_only;
pure_phase_ptr[i].precipitate_only = (int) (*it).second.precipitate_only;
i++;
}
return (pure_phase_ptr);
@ -148,23 +147,19 @@ cxxPPassemblageComp::dump_raw(std::ostream & s_oss, unsigned int indent) const
s_oss << indent0 << "-name " << this->
name << std::endl;
if (this->add_formula != NULL)
s_oss << indent0 << "-add_formula " << this->
s_oss << indent1 << "-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 << "-force_equality " << this->
force_equality << std::endl;
s_oss << indent0 << "-dissolve_only " << this->
dissolve_only << std::endl;
s_oss << indent0 << "-precipitate_only " << this->
precipitate_only << std::endl;
s_oss << indent1 << "-si " << this->si << std::endl;
s_oss << indent1 << "-moles " << this->moles << std::endl;
s_oss << indent1 << "-delta " << this->delta << std::endl;
s_oss << indent1 << "-initial_moles " << this->initial_moles << std::endl;
s_oss << indent1 << "-force_equality " << this->force_equality << std::endl;
s_oss << indent1 << "-dissolve_only " << this->dissolve_only << std::endl;
s_oss << indent1 << "-precipitate_only " << this->precipitate_only << std::endl;
}
void
cxxPPassemblageComp::read_raw(CParser & parser)
cxxPPassemblageComp::read_raw(CParser & parser, bool check)
{
std::string str;
@ -339,60 +334,63 @@ cxxPPassemblageComp::read_raw(CParser & parser)
break;
}
// members that must be defined
if (name_defined == false)
{
parser.incr_input_error();
parser.error_msg("Name not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (si_defined == false)
{
parser.incr_input_error();
parser.error_msg("Si not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (moles_defined == false)
{
parser.incr_input_error();
parser.error_msg("Moles not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (delta_defined == false)
{
parser.incr_input_error();
parser.error_msg("Delta not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (initial_moles_defined == false)
if (check)
{
if (name_defined == false)
{
parser.incr_input_error();
parser.error_msg("Name not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (si_defined == false)
{
parser.incr_input_error();
parser.error_msg("Si not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (moles_defined == false)
{
parser.incr_input_error();
parser.error_msg("Moles not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (delta_defined == false)
{
parser.incr_input_error();
parser.error_msg("Delta not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (initial_moles_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Initial_moles not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (dissolve_only_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Dissolve_only not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
/* don't check to maintain backward compatibility
if (precipitate_only_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Initial_moles not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
if (dissolve_only_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Dissolve_only not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
/* don't check to maintain backward compatibility
if (precipitate_only_defined == false)
{
parser.incr_input_error();
parser.
error_msg("Precipitate_only not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
*/
if (force_equality_defined == false)
{
parser.incr_input_error();
parser.
error_msg
("Force_equality not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
error_msg("Precipitate_only not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
*/
if (force_equality_defined == false)
{
parser.incr_input_error();
parser.
error_msg
("Force_equality not defined for PPassemblageComp input.",
CParser::OT_CONTINUE);
}
}
}

6
PPassemblageComp.h
View File

@ -21,15 +21,13 @@ class cxxPPassemblageComp
~cxxPPassemblageComp();
static struct pure_phase *cxxPPassemblageComp2pure_phase(std::list <
cxxPPassemblageComp
> &el);
static struct pure_phase *cxxPPassemblageComp2pure_phase(std::map < std::string, cxxPPassemblageComp > &el);
void dump_xml(std::ostream & os, unsigned int indent = 0) const;
void dump_raw(std::ostream & s_oss, unsigned int indent) const;
void read_raw(CParser & parser);
void read_raw(CParser & parser, bool check = true);
char *get_name() const
{

12
Parser.h
View File

@ -169,6 +169,17 @@ class CParser
return m_input_error;
}
std::istream::pos_type tellg()
{
return m_input_stream.tellg();
}
std::istream& seekg(std::istream::pos_type p)
{
return m_input_stream.seekg(p);
}
/**
Copies from begin to token until first space is encountered.
@ -298,4 +309,5 @@ inline std::string trim(const std::string& source, const std::string& t = " \t")
std::string str = source;
return trim_left( trim_right( str , t) , t );
}
#endif // PARSER_H_INCLUDED

1
ReadClass.cxx
View File

@ -1252,6 +1252,7 @@ read_equilibrium_phases_modify(void)
pp_assemblage_free(&(pp_assemblage[n]));
pp_assemblage_copy(entity_ptr, &(pp_assemblage[n]), entity_ptr->n_user);
pp_assemblage_free(entity_ptr);
free_check_null(entity_ptr);
// Need to output the next keyword
output_msg(OUTPUT_CHECKLINE, "\t%s\n", line);

73
Solution.cxx
View File

@ -454,9 +454,49 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
s_oss << "SOLUTION_RAW " << this->n_user << " " << this->
description << std::endl;
s_oss << "# Critical values" << std::endl;
s_oss << indent1;
s_oss << "-temp " << this->tc << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-total_h " << this->total_h << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-total_o " << this->total_o << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-cb " << this->cb << std::endl;
// soln_total conc structures
s_oss << indent1;
s_oss << "-totals" << std::endl;
this->totals.dump_raw(s_oss, indent + 2);
s_oss << "# Optional critical values" << std::endl;
// Isotopes
s_oss << indent1;
s_oss << "-Isotopes" << std::endl;
{
for (std::list < cxxSolutionIsotope >::const_iterator it =
this->isotopes.begin(); it != isotopes.end(); ++it)
{
it->dump_raw(s_oss, indent + 2);
}
}
/*
for (std::map <char *, double, CHARSTAR_LESS>::const_iterator it = totals.begin(); it != totals.end(); ++it) {
s_oss << indent2;
s_oss << it->first << " " << it->second << std::endl;
}
*/
s_oss << "# Non-critical values" << std::endl;
s_oss << indent1;
s_oss << "-pH " << this->ph << std::endl;
@ -471,18 +511,6 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
s_oss << indent1;
s_oss << "-ah2o " << this->ah2o << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-total_h " << this->total_h << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-total_o " << this->total_o << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-cb " << this->cb << std::endl;
// new identifier
s_oss << indent1;
s_oss << "-mass_water " << this->mass_water << std::endl;
@ -491,17 +519,6 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
s_oss << indent1;
s_oss << "-total_alkalinity " << this->total_alkalinity << std::endl;
// soln_total conc structures
s_oss << indent1;
s_oss << "-totals" << std::endl;
this->totals.dump_raw(s_oss, indent + 2);
/*
for (std::map <char *, double, CHARSTAR_LESS>::const_iterator it = totals.begin(); it != totals.end(); ++it) {
s_oss << indent2;
s_oss << it->first << " " << it->second << std::endl;
}
*/
// master_activity map
s_oss << indent1;
s_oss << "-activities" << std::endl;
@ -528,16 +545,6 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
}
}
*/
// Isotopes
s_oss << indent1;
s_oss << "-Isotopes" << std::endl;
{
for (std::list < cxxSolutionIsotope >::const_iterator it =
this->isotopes.begin(); it != isotopes.end(); ++it)
{
it->dump_raw(s_oss, indent + 2);
}
}
return;
}