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passes all unit tests on windows

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git-svn-id: svn://136.177.114.72/svn_GW/IPhreeqc/trunk@8506 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
Scott R Charlton 2014-02-20 07:19:05 +00:00
parent 7048a648a0
commit f03c453eb4
5 changed files with 428 additions and 84 deletions
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148
src/IPhreeqc.cpp
View File

@ -44,7 +44,6 @@ IPhreeqc::IPhreeqc(void)
, WarningStringOn(true) , WarningStringOn(true)
, WarningReporter(0) , WarningReporter(0)
, CurrentSelectedOutputUserNumber(1) , CurrentSelectedOutputUserNumber(1)
, SelectedOutputStringOn(false)
, PhreeqcPtr(0) , PhreeqcPtr(0)
, input_file(0) , input_file(0)
, database_file(0) , database_file(0)
@ -64,6 +63,9 @@ IPhreeqc::IPhreeqc(void)
std::pair<std::map<size_t, IPhreeqc*>::iterator, bool> pr = IPhreeqc::Instances.insert(instance); std::pair<std::map<size_t, IPhreeqc*>::iterator, bool> pr = IPhreeqc::Instances.insert(instance);
mutex_unlock(&map_lock); mutex_unlock(&map_lock);
this->SelectedOutputStringOn[1] = false;
this->SelectedOutputFileOnMap[1] = false;
this->SelectedOutputFileNameMap[1] = this->sel_file_name(1); this->SelectedOutputFileNameMap[1] = this->sel_file_name(1);
::sprintf(buffer, OUTPUT_FILENAME_FORMAT, this->Index); ::sprintf(buffer, OUTPUT_FILENAME_FORMAT, this->Index);
@ -95,7 +97,6 @@ IPhreeqc::~IPhreeqc(void)
delete (*sit).second; delete (*sit).second;
} }
this->SelectedOutputMap.clear(); this->SelectedOutputMap.clear();
this->CurrentSelectedOutputMap.clear();
mutex_lock(&map_lock); mutex_lock(&map_lock);
std::map<size_t, IPhreeqc*>::iterator it = IPhreeqc::Instances.find(this->Index); std::map<size_t, IPhreeqc*>::iterator it = IPhreeqc::Instances.find(this->Index);
@ -369,7 +370,7 @@ int IPhreeqc::GetSelectedOutputColumnCount(void)const
int IPhreeqc::GetSelectedOutputCount(void)const int IPhreeqc::GetSelectedOutputCount(void)const
{ {
ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->CurrentSelectedOutputMap.size()); ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputMap.size());
return (int) this->PhreeqcPtr->SelectedOutput_map.size(); return (int) this->PhreeqcPtr->SelectedOutput_map.size();
} }
@ -402,7 +403,8 @@ int IPhreeqc::GetSelectedOutputRowCount(void)const
const char* IPhreeqc::GetSelectedOutputString(void)const const char* IPhreeqc::GetSelectedOutputString(void)const
{ {
static const char err_msg[] = "GetSelectedOutputString: SelectedOutputStringOn not set.\n"; static const char err_msg[] = "GetSelectedOutputString: SelectedOutputStringOn not set.\n";
if (!this->SelectedOutputStringOn) std::map< int, bool >::const_iterator ci = this->SelectedOutputStringOn.find(this->CurrentSelectedOutputUserNumber);
if (ci == this->SelectedOutputStringOn.end())
{ {
return err_msg; return err_msg;
} }
@ -438,7 +440,7 @@ int IPhreeqc::GetSelectedOutputStringLineCount(void)const
bool IPhreeqc::GetSelectedOutputStringOn(void)const bool IPhreeqc::GetSelectedOutputStringOn(void)const
{ {
return this->SelectedOutputStringOn; return this->get_sel_out_string_on(this->CurrentSelectedOutputUserNumber);
} }
VRESULT IPhreeqc::GetSelectedOutputValue(int row, int col, VAR* pVAR) VRESULT IPhreeqc::GetSelectedOutputValue(int row, int col, VAR* pVAR)
@ -578,13 +580,6 @@ int IPhreeqc::load_db(const char* filename)
// cleanup // cleanup
// //
this->UnLoadDatabase(); this->UnLoadDatabase();
std::map< int, CSelectedOutput* >::iterator it = this->SelectedOutputMap.begin();
for (; it != this->SelectedOutputMap.end(); ++it)
{
delete (*it).second;
}
this->SelectedOutputMap.clear();
this->CurrentSelectedOutputMap.clear();
// open file // open file
// //
@ -656,13 +651,6 @@ int IPhreeqc::load_db_str(const char* input)
// cleanup // cleanup
// //
this->UnLoadDatabase(); this->UnLoadDatabase();
std::map< int, CSelectedOutput* >::iterator it = this->SelectedOutputMap.begin();
for (; it != this->SelectedOutputMap.end(); ++it)
{
delete (*it).second;
}
this->SelectedOutputMap.clear();
this->CurrentSelectedOutputMap.clear();
std::string s(input); std::string s(input);
std::istringstream iss(s); std::istringstream iss(s);
@ -983,7 +971,7 @@ void IPhreeqc::SetSelectedOutputFileOn(bool bValue)
void IPhreeqc::SetSelectedOutputStringOn(bool bValue) void IPhreeqc::SetSelectedOutputStringOn(bool bValue)
{ {
this->SelectedOutputStringOn = bValue; this->SelectedOutputStringOn[this->CurrentSelectedOutputUserNumber] = bValue;
} }
int IPhreeqc::test_db(void) int IPhreeqc::test_db(void)
@ -1023,6 +1011,8 @@ void IPhreeqc::UnLoadDatabase(void)
this->CurrentSelectedOutputUserNumber = 1; this->CurrentSelectedOutputUserNumber = 1;
this->SelectedOutputFileOnMap.clear(); this->SelectedOutputFileOnMap.clear();
this->SelectedOutputFileOnMap[1] = false; this->SelectedOutputFileOnMap[1] = false;
this->SelectedOutputStringOn.clear();
this->SelectedOutputStringOn[1] = false;
std::map< int, CSelectedOutput* >::iterator itt = this->SelectedOutputMap.begin(); std::map< int, CSelectedOutput* >::iterator itt = this->SelectedOutputMap.begin();
for (; itt != this->SelectedOutputMap.end(); ++itt) for (; itt != this->SelectedOutputMap.end(); ++itt)
@ -1030,7 +1020,6 @@ void IPhreeqc::UnLoadDatabase(void)
delete (*itt).second; delete (*itt).second;
} }
this->SelectedOutputMap.clear(); this->SelectedOutputMap.clear();
this->CurrentSelectedOutputMap.clear();
std::map< int, std::string >::iterator mit = this->SelectedOutputStringMap.begin(); std::map< int, std::string >::iterator mit = this->SelectedOutputStringMap.begin();
for (; mit != this->SelectedOutputStringMap.begin(); ++mit) for (; mit != this->SelectedOutputStringMap.begin(); ++mit)
@ -1062,10 +1051,10 @@ int IPhreeqc::EndRow(void)
{ {
if (this->PhreeqcPtr->current_selected_output) if (this->PhreeqcPtr->current_selected_output)
{ {
std::map< SelectedOutput*, CSelectedOutput* >::iterator it = std::map< int, CSelectedOutput* >::iterator it =
this->CurrentSelectedOutputMap.find(this->PhreeqcPtr->current_selected_output); this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user());
if (it != this->CurrentSelectedOutputMap.end()) if (it != this->SelectedOutputMap.end())
{ {
// ensure all user_punch headings are included // ensure all user_punch headings are included
ASSERT(this->PhreeqcPtr->n_user_punch_index >= 0); ASSERT(this->PhreeqcPtr->n_user_punch_index >= 0);
@ -1092,7 +1081,7 @@ void IPhreeqc::check_database(const char* sz_routine)
delete (*it).second; delete (*it).second;
} }
this->SelectedOutputMap.clear(); this->SelectedOutputMap.clear();
this->CurrentSelectedOutputMap.clear(); this->SelectedOutputStringMap.clear();
// release // release
this->LogString.clear(); this->LogString.clear();
@ -1169,46 +1158,24 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
std::map< int, SelectedOutput >::iterator mit = this->PhreeqcPtr->SelectedOutput_map.begin(); std::map< int, SelectedOutput >::iterator mit = this->PhreeqcPtr->SelectedOutput_map.begin();
for (; mit != this->PhreeqcPtr->SelectedOutput_map.end(); ++mit) for (; mit != this->PhreeqcPtr->SelectedOutput_map.end(); ++mit)
{ {
if (mit->second.Get_new_def()) if (this->SelectedOutputMap.find(mit->first) == this->SelectedOutputMap.end())
{
int n = mit->first;
std::map< SelectedOutput*, CSelectedOutput* >::iterator it = this->CurrentSelectedOutputMap.begin();
for ( ; it != this->CurrentSelectedOutputMap.end(); it++)
{
if (it->first->Get_n_user() == n)
{
delete it->second;
this->CurrentSelectedOutputMap.erase(it);
break;
}
}
}
if (this->CurrentSelectedOutputMap.find(&(*mit).second) == this->CurrentSelectedOutputMap.end())
{ {
// int -> CSelectedOutput* // int -> CSelectedOutput*
std::map< int, CSelectedOutput* >::value_type item((*mit).first, new CSelectedOutput()); std::map< int, CSelectedOutput* >::value_type item((*mit).first, new CSelectedOutput());
this->SelectedOutputMap.insert(item); this->SelectedOutputMap.insert(item);
// SelectedOutput* -> CSelectedOutput* // int -> std::string
this->CurrentSelectedOutputMap.insert( this->SelectedOutputStringMap.insert(
std::map< SelectedOutput*, CSelectedOutput* >::value_type( std::map< int, std::string >::value_type((*mit).first, std::string()));
&(*mit).second, item.second));
// SelectedOutput* -> std::string*
this->CurrentToStringMap.insert(
std::map< SelectedOutput*, std::string* >::value_type(
&(*mit).second, &this->SelectedOutputStringMap[(*mit).first]));
} }
else else
{ {
ASSERT(this->SelectedOutputMap.find((*mit).first) != this->SelectedOutputMap.end()); ASSERT(this->SelectedOutputMap.find((*mit).first) != this->SelectedOutputMap.end());
ASSERT(this->CurrentSelectedOutputMap.find(&(*mit).second) != this->CurrentSelectedOutputMap.end()); ASSERT(this->SelectedOutputStringMap.find((*mit).first) != this->SelectedOutputStringMap.end());
ASSERT(this->CurrentToStringMap.find(&(*mit).second) != this->CurrentToStringMap.end());
ASSERT(this->SelectedOutputMap[(*mit).first] == this->CurrentSelectedOutputMap[&(*mit).second]);
} }
} }
ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->CurrentSelectedOutputMap.size()); ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputMap.size());
ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputStringMap.size());
if (this->PhreeqcPtr->title_x != NULL) if (this->PhreeqcPtr->title_x != NULL)
{ {
::sprintf(token, "TITLE"); ::sprintf(token, "TITLE");
@ -1477,17 +1444,22 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
} }
} }
if (this->SelectedOutputStringOn) for (int i = 0; i < this->GetSelectedOutputCount(); ++i)
{ {
std::map< int, std::string >::iterator mit = this->SelectedOutputStringMap.begin(); int n = this->GetNthSelectedOutputUserNumber(i);
for (; mit != this->SelectedOutputStringMap.end(); ++mit) if (this->get_sel_out_string_on(n))
{ {
// output lines std::map< int, std::string >::iterator mit = this->SelectedOutputStringMap.find(n);
std::istringstream iss((*mit).second); ASSERT(mit != this->SelectedOutputStringMap.end());
std::string line; if (mit != this->SelectedOutputStringMap.end())
while (std::getline(iss, line))
{ {
this->SelectedOutputLinesMap[(*mit).first].push_back(line); // output lines
std::istringstream iss((*mit).second);
std::string line;
while (std::getline(iss, line))
{
this->SelectedOutputLinesMap[(*mit).first].push_back(line);
}
} }
} }
} }
@ -1596,10 +1568,13 @@ void IPhreeqc::screen_msg(const char *err_str)
void IPhreeqc::punch_msg(const char *str) void IPhreeqc::punch_msg(const char *str)
{ {
if (this->SelectedOutputStringOn && this->punch_on) if (this->get_sel_out_string_on(this->PhreeqcPtr->current_selected_output->Get_n_user()) && this->punch_on)
{ {
ASSERT(this->CurrentToStringMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentToStringMap.end()); ASSERT(this->PhreeqcPtr->current_selected_output);
*(this->CurrentToStringMap[this->PhreeqcPtr->current_selected_output]) += str; if (this->PhreeqcPtr->current_selected_output)
{
this->SelectedOutputStringMap[this->PhreeqcPtr->current_selected_output->Get_n_user()] += str;
}
} }
ASSERT(!(this->SelectedOutputFileOnMap[this->PhreeqcPtr->current_selected_output->Get_n_user()] != (this->PhreeqcPtr->current_selected_output->Get_punch_ostream() != 0))); ASSERT(!(this->SelectedOutputFileOnMap[this->PhreeqcPtr->current_selected_output->Get_n_user()] != (this->PhreeqcPtr->current_selected_output->Get_punch_ostream() != 0)));
this->PHRQ_io::punch_msg(str); this->PHRQ_io::punch_msg(str);
@ -1696,13 +1671,13 @@ void IPhreeqc::fpunchf(const char *name, const char *format, double d)
try try
{ {
this->PHRQ_io::fpunchf(name, format, d); this->PHRQ_io::fpunchf(name, format, d);
if (this->SelectedOutputStringOn && this->punch_on) if (this->get_sel_out_string_on(this->PhreeqcPtr->current_selected_output->Get_n_user()) && this->punch_on)
{ {
ASSERT(this->CurrentToStringMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentToStringMap.end()); ASSERT(this->SelectedOutputStringMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputStringMap.end());
PHRQ_io::fpunchf_helper(this->CurrentToStringMap[this->PhreeqcPtr->current_selected_output], format, d); PHRQ_io::fpunchf_helper(&(this->SelectedOutputStringMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]), format, d);
} }
ASSERT(this->CurrentSelectedOutputMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentSelectedOutputMap.end()); ASSERT(this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputMap.end());
this->CurrentSelectedOutputMap[this->PhreeqcPtr->current_selected_output]->PushBackDouble(name, d); this->SelectedOutputMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]->PushBackDouble(name, d);
} }
catch (std::bad_alloc) catch (std::bad_alloc)
{ {
@ -1715,13 +1690,13 @@ void IPhreeqc::fpunchf(const char *name, const char *format, char *s)
try try
{ {
this->PHRQ_io::fpunchf(name, format, s); this->PHRQ_io::fpunchf(name, format, s);
if (this->SelectedOutputStringOn && this->punch_on) if (this->get_sel_out_string_on(this->PhreeqcPtr->current_selected_output->Get_n_user()) && this->punch_on)
{ {
ASSERT(this->CurrentToStringMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentToStringMap.end()); ASSERT(this->SelectedOutputStringMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputStringMap.end());
PHRQ_io::fpunchf_helper(this->CurrentToStringMap[this->PhreeqcPtr->current_selected_output], format, s); PHRQ_io::fpunchf_helper(&(this->SelectedOutputStringMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]), format, s);
} }
ASSERT(this->CurrentSelectedOutputMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentSelectedOutputMap.end()); ASSERT(this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputMap.end());
this->CurrentSelectedOutputMap[this->PhreeqcPtr->current_selected_output]->PushBackString(name, s); this->SelectedOutputMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]->PushBackString(name, s);
} }
catch (std::bad_alloc) catch (std::bad_alloc)
{ {
@ -1734,13 +1709,13 @@ void IPhreeqc::fpunchf(const char *name, const char *format, int i)
try try
{ {
this->PHRQ_io::fpunchf(name, format, i); this->PHRQ_io::fpunchf(name, format, i);
if (this->SelectedOutputStringOn && this->punch_on) if (this->get_sel_out_string_on(this->PhreeqcPtr->current_selected_output->Get_n_user()) && this->punch_on)
{ {
ASSERT(this->CurrentToStringMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentToStringMap.end()); ASSERT(this->SelectedOutputStringMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputStringMap.end());
PHRQ_io::fpunchf_helper(this->CurrentToStringMap[this->PhreeqcPtr->current_selected_output], format, i); PHRQ_io::fpunchf_helper(&(this->SelectedOutputStringMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]), format, i);
} }
ASSERT(this->CurrentSelectedOutputMap.find(this->PhreeqcPtr->current_selected_output) != this->CurrentSelectedOutputMap.end()); ASSERT(this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputMap.end());
this->CurrentSelectedOutputMap[this->PhreeqcPtr->current_selected_output]->PushBackLong(name, (long)i); this->SelectedOutputMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]->PushBackLong(name, (long)i);
} }
catch (std::bad_alloc) catch (std::bad_alloc)
{ {
@ -1764,6 +1739,17 @@ bool IPhreeqc::get_sel_out_file_on(int n)const
return false; return false;
} }
bool IPhreeqc::get_sel_out_string_on(int n)const
{
// if not found in list SelectedOutputStringOn is false
std::map< int, bool >::const_iterator ci = this->SelectedOutputStringOn.find(this->CurrentSelectedOutputUserNumber);
if (ci != this->SelectedOutputStringOn.end())
{
return (*ci).second;
}
return false;
}
bool IPhreeqc::punch_open(const char *file_name, std::ios_base::openmode mode, int n_user) bool IPhreeqc::punch_open(const char *file_name, std::ios_base::openmode mode, int n_user)
{ {
if (this->PhreeqcPtr->SelectedOutput_map[n_user].Get_have_punch_name() && if (this->PhreeqcPtr->SelectedOutput_map[n_user].Get_have_punch_name() &&

6
src/IPhreeqc.hpp
View File

@ -889,6 +889,8 @@ protected:
bool get_sel_out_file_on(int n)const; bool get_sel_out_file_on(int n)const;
std::string sel_file_name(int n_user); std::string sel_file_name(int n_user);
bool get_sel_out_string_on(int n)const;
protected: protected:
#if defined(_MSC_VER) #if defined(_MSC_VER)
/* disable warning C4251: 'identifier' : class 'type' needs to have dll-interface to be used by clients of class 'type2' */ /* disable warning C4251: 'identifier' : class 'type' needs to have dll-interface to be used by clients of class 'type2' */
@ -928,8 +930,6 @@ protected:
int CurrentSelectedOutputUserNumber; int CurrentSelectedOutputUserNumber;
std::map< int, CSelectedOutput* > SelectedOutputMap; std::map< int, CSelectedOutput* > SelectedOutputMap;
std::map< SelectedOutput*, CSelectedOutput* > CurrentSelectedOutputMap;
std::map< SelectedOutput*, std::string* > CurrentToStringMap;
std::string StringInput; std::string StringInput;
std::string DumpString; std::string DumpString;
@ -944,7 +944,7 @@ protected:
std::string LogFileName; std::string LogFileName;
std::string DumpFileName; std::string DumpFileName;
bool SelectedOutputStringOn; std::map< int, bool > SelectedOutputStringOn;
std::map< int, std::string > SelectedOutputStringMap; std::map< int, std::string > SelectedOutputStringMap;
std::map< int, std::vector< std::string > > SelectedOutputLinesMap; std::map< int, std::vector< std::string > > SelectedOutputLinesMap;

7
unit/TestIPhreeqc.cpp
View File

@ -4158,3 +4158,10 @@ void TestIPhreeqc::TestWissmeier20131203_3(void)
CPPUNIT_ASSERT_EQUAL( 1, obj.GetSelectedOutputColumnCount() ); CPPUNIT_ASSERT_EQUAL( 1, obj.GetSelectedOutputColumnCount() );
CPPUNIT_ASSERT_EQUAL( 2, obj.GetSelectedOutputRowCount() ); CPPUNIT_ASSERT_EQUAL( 2, obj.GetSelectedOutputRowCount() );
} }
void TestIPhreeqc::TestKinniburgh20140218(void)
{
IPhreeqc obj;
CPPUNIT_ASSERT_EQUAL(0, obj.LoadDatabase("../database/wateq4f.dat"));
CPPUNIT_ASSERT_EQUAL(0, obj.RunFile("kinn20140218"));
}

2
unit/TestIPhreeqc.h
View File

@ -77,6 +77,7 @@ class TestIPhreeqc : public CppUnit::TestFixture
CPPUNIT_TEST( TestWissmeier20131203 ); CPPUNIT_TEST( TestWissmeier20131203 );
CPPUNIT_TEST( TestWissmeier20131203_2 ); CPPUNIT_TEST( TestWissmeier20131203_2 );
CPPUNIT_TEST( TestWissmeier20131203_3 ); CPPUNIT_TEST( TestWissmeier20131203_3 );
CPPUNIT_TEST( TestKinniburgh20140218 );
CPPUNIT_TEST_SUITE_END(); CPPUNIT_TEST_SUITE_END();
public: public:
@ -154,6 +155,7 @@ public:
void TestWissmeier20131203(void); void TestWissmeier20131203(void);
void TestWissmeier20131203_2(void); void TestWissmeier20131203_2(void);
void TestWissmeier20131203_3(void); void TestWissmeier20131203_3(void);
void TestKinniburgh20140218(void);
protected: protected:
void TestFileOnOff(const char* FILENAME, bool output_file_on, bool error_file_on, bool log_file_on, bool selected_output_file_on, bool dump_file_on); void TestFileOnOff(const char* FILENAME, bool output_file_on, bool error_file_on, bool log_file_on, bool selected_output_file_on, bool dump_file_on);

349
unit/kinn20140218 Normal file
View File

@ -0,0 +1,349 @@
#
#*** PhreePlot 1 (Win32) *** 20:14:59 13 Feb 2014
# Incorporating the PHREEQC library by DL Parkhurst, SR Charlton (USGS),
# & CAJ Appelo (Amsterdam)
# Hunt & Track by DG Kinniburgh, and DM Cooper, CEH (NERC)
# Fitting by MJD Powell (University of Cambridge)
# Postscript plotting by KE Kohler
#
#Input filename: C:\PhreePlot\unittests\custom\contouring\As3_logNaVspH.ppi.
#
#Calculating... 1
PRINT
-selected_output false
PHASES
Fix_H+
H+ = H+
log_k 0
SOLUTION_MASTER_SPECIES
[N5] [N5]O3- 0 14 14
Perchlorate Perchlorate- 0 35 35
SOLUTION_SPECIES
[N5]O3- = [N5]O3-
log_k 0
Perchlorate- = Perchlorate-
log_k 0
SURFACE_MASTER_SPECIES
Goe_uni Goe_uniOH1.5
Goe_tri Goe_triOH0.5
SURFACE_SPECIES
Goe_triOH0.5 = Goe_triOH0.5
-cd_music 0 0 0 0 0
log_k 0
Goe_triOH0.5 = Goe_triO-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Goe_triO-0.5 + H+ = Goe_triOH+0.5
-cd_music 1 0 0 0 0
log_k 9.20
Goe_triO-0.5 + Li+ = Goe_triOLi+0.5
-cd_music 0 1 0 0 0
log_k 0.10
Goe_triO-0.5 + Na+ = Goe_triONa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Goe_triO-0.5 + K+ = Goe_triOK+0.5
-cd_music 0 1 0 0 0
log_k -1.61
Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_triO-0.5 + H+ + [N5]O3- = Goe_triOH[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5
-cd_music 1 -1 0 0 0
log_k 8.75
Goe_uniOH1.5 = Goe_uniOH1.5
-cd_music 0 0 0 0 0
log_k 0
Goe_uniOH1.5 = Goe_uniOH-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5
-cd_music 1 0 0 0 0
log_k 9.20
Goe_uniOH-0.5 + Li+ = Goe_uniOHLi+0.5
-cd_music 0 1 0 0 0
log_k 0.10
Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5
-cd_music 0 1 0 0 0
log_k -1.61
Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_uniOH-0.5 + H+ + [N5]O3- = Goe_uniOH2[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5
-cd_music 1 -1 0 0 0
log_k 8.75
Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
log_k 2.85
-cd_music 0.0 2.0 0 0 0
Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5
log_k 2.85
-cd_music 0.0 2.0 0 0 0
Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
log_k 3.69
-cd_music 0.32 1.68 0 0 0
Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+
log_k -9.17
-cd_music 0.32 0.68 0 0 0
2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+1
log_k 4.89
-cd_music 0.71 1.29 0 0 0
2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+
log_k -6.44
-cd_music 0.71 0.29 0 0 0
2Goe_uniOH-0.5 + Cu+2 = (Goe_uniOH)2Cu+1
log_k 9.18
-cd_music 0.84 1.16 0 0 0
2Goe_uniOH-0.5 + Cu+2 + H2O = (Goe_uniOH)2CuOH + H+
log_k 3.60
-cd_music 0.84 0.16 0 0 0
2Goe_uniOH-0.5 + 2Cu+2 + 2H2O = (Goe_uniOH)2Cu2(OH)2+1 + 2H+
log_k 3.65
-cd_music 0.84 1.16 0 0 0
2Goe_uniOH-0.5 + 2Cu+2 + 3H2O = (Goe_uniOH)2Cu2(OH)3 + 3H+
log_k -3.10
-cd_music 0.84 0.16 0 0 0
Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O
log_k 26.60
-cd_music 0.30 -1.30 0 0 0
2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O
log_k 29.77
-cd_music 0.47 -1.47 0 0 0
2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O
log_k 33.00
-cd_music 0.58 -0.58 0 0 0
Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O
log_k 4.91
-cd_music 0.16 -0.16 0 0 0
2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH-1 + 2H2O
log_k 7.26
-cd_music 0.34 -0.34 0 0 0
Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O
log_k 27.65
-cd_music 0.28 -1.28 0 0 0
2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O
log_k 29.77
-cd_music 0.46 -1.46 0 0 0
2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O
log_k 22.33
-cd_music 0.68 -0.68 0 0 0
Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O
log_k 9.37
-cd_music 0.5 -1.5 0 0 0
Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O
log_k 11.06
-cd_music 1 -1.84 -0.16 0 0
2Goe_uniOH-0.5 + H4SiO4 = (Goe_uniO)2Si(OH)2-1 + 2H2O
log_k 5.85
-cd_music 0.29 -0.29 0 0 0
2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O2(OH)7-1 + 5H2O
log_k 13.98
-cd_music 0.29 -0.29 0 0 0
2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O3(OH)6-2 + 5H2O + H+
log_k 7.47
-cd_music 0.29 -1.29 0 0 0
SURFACE_MASTER_SPECIES
Fhy_unie Fhy_unieOH1.5
Fhy_unic Fhy_unicOH1.5
Fhy_tri Fhy_triOH0.5
SURFACE_SPECIES
Fhy_triOH0.5 = Fhy_triOH0.5
-cd_music 0 0 0 0 0
log_k 0
Fhy_triOH0.5 = Fhy_triO-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Fhy_triO-0.5 + H+ = Fhy_triOH+0.5
-cd_music 1 0 0 0 0
log_k 8.06
Fhy_triO-0.5 + Na+ = Fhy_triONa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Fhy_triO-0.5 + H+ + NO3- = Fhy_triOHNO3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_triO-0.5 + H+ + [N5]O3- = Fhy_triOH[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_triO-0.5 + H+ + Cl- = Fhy_triOHCl-0.5
-cd_music 1 -1 0 0 0
log_k 7.61
Fhy_triO-0.5 + H+ + Perchlorate- = Fhy_triOHPerchlorate-0.5
-cd_music 1 -1 0 0 0
log_k 6.36
Fhy_unieOH1.5 = Fhy_unieOH1.5
-cd_music 0 0 0 0 0
log_k 0
Fhy_unieOH1.5 = Fhy_unieOH-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Fhy_unieOH-0.5 + H+ = Fhy_unieOH2+0.5
-cd_music 1 0 0 0 0
log_k 8.06
Fhy_unieOH-0.5 + Na+ = Fhy_unieOHNa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Fhy_unieOH-0.5 + H+ + NO3- = Fhy_unieOH2NO3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unieOH-0.5 + H+ + [N5]O3- = Fhy_unieOH2[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unieOH-0.5 + H+ + Cl- = Fhy_unieOH2Cl-0.5
-cd_music 1 -1 0 0 0
log_k 7.61
Fhy_unieOH-0.5 + H+ + Perchlorate- = Fhy_unieOH2Perchlorate-0.5
-cd_music 1 -1 0 0 0
log_k 6.36
Fhy_unicOH1.5 = Fhy_unicOH1.5
-cd_music 0 0 0 0 0
log_k 0
Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5
-cd_music 1 0 0 0 0
log_k 8.06
Fhy_unicOH-0.5 + Na+ = Fhy_unicOHNa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Fhy_unicOH-0.5 + H+ + NO3- = Fhy_unicOH2NO3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unicOH-0.5 + H+ + [N5]O3- = Fhy_unicOH2[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unicOH-0.5 + H+ + Cl- = Fhy_unicOH2Cl-0.5
-cd_music 1 -1 0 0 0
log_k 7.61
Fhy_unicOH-0.5 + H+ + Perchlorate- = Fhy_unicOH2Perchlorate-0.5
-cd_music 1 -1 0 0 0
log_k 6.36
2Fhy_unicOH-0.5 + 2H+ + CO3-2 = Fhy_unic2O2CO- + 2H2O
-cd_music 0.62 -0.62 0 0 0
log_k 21.50
2Fhy_unieOH-0.5 + UO2+2 = Fhy_unie2(OH)2UO2+
-cd_music 0.9 1.1 0 0 0
log_k 9.0
2Fhy_unieOH-0.5 + UO2+2 + H2O = Fhy_unie2(OH)2UO2OH + H+
-cd_music 0.9 0.1 0 0 0
log_k 3.30
2Fhy_unieOH-0.5 + UO2+2 + 2H2O = Fhy_unie2(OH)2UO2(OH)2- + 2H+
-cd_music 0.9 -0.9 0 0 0
log_k -5.3
2Fhy_unieOH-0.5 + UO2+2 + CO3-2 + H2O = Fhy_unie2(OH)2UO2CO3(OH)-2 + H+
-cd_music 0.9 -1.9 0 0 0
log_k 10.49
Fhy_unicOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unic(OCO2)UO2(CO3)2-3.5 + H2O
-cd_music 0.33 -3.33 0 0 0
log_k 36.63
Fhy_unieOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unie(OCO2)UO2(CO3)2-3.5 + H2O
-cd_music 0.33 -3.33 0 0 0
log_k 36.63
2Fhy_unieOH-0.5 + 3UO2+2 + 6H2O = Fhy_unie2(OH)2(UO2)3(OH)6- + 6H+
-cd_music 0.9 -0.9 0 0 0
log_k -15.8
2Fhy_unieOH-0.5 + 3UO2+2 + CO3-2 + 3H2O = Fhy_unie2(OH)2(UO2)3(OH)3CO3 + 3H+
-cd_music 0.9 0.1 0 0 0
log_k 14.6
END
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.001
Cl 0.001
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
SURFACE 1
Goe_uniOH1.5 3.5 98 0.1
Goe_triOH0.5 2.7
-cd_music
-sites_units density
-cap 0.85 0.75
SAVE surface 2
END
use surface 2
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.001
Cl 0.001
REACTION
Na2HAsO4 1
0.0001 in 1 step
PRINT
-selected_output true
SELECTED_OUTPUT
-reset false
-high_precision false
USER_PUNCH
-headings logNa pH I dissAs
10 IF (TOT("As") > 0) THEN dissas = TOT("As") ELSE dissas = -99999
20 totna = TOT("Na")
30 IF (totna > 0) THEN logna = LOG10(totna) ELSE logna = -99999
40 PUNCH logna, -la("H+"), mu, dissas
50 PRINT "NaT = ", totna
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
END
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.00215443469
Cl 0.00215443469
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
SURFACE 1
Goe_uniOH1.5 3.5 98 0.1
Goe_triOH0.5 2.7
-cd_music
-sites_units density
-cap 0.85 0.75
SAVE surface 2
END
use surface 2
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.00215443469
Cl 0.00215443469
REACTION
Na2HAsO4 1
0.0001 in 1 step
PRINT
-selected_output true
SELECTED_OUTPUT
-reset false
-high_precision false
USER_PUNCH
-headings logNa pH I dissAs
10 IF (TOT("As") > 0) THEN dissas = TOT("As") ELSE dissas = -99999
20 totna = TOT("Na")
30 IF (totna > 0) THEN logna = LOG10(totna) ELSE logna = -99999
40 PUNCH logna, -la("H+"), mu, dissas
50 PRINT "NaT = ", totna
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
END