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iphreeqc/gtest/TestIPhreeqc.cpp
Charlton, Scott R 83580b365e Set c++14 
Updated googletest to 1.16.0
Added stimela.dat to tests and build-databases.R
2025-02-19 14:06:14 -07:00

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#include <gtest/gtest.h>
#include <gmock/gmock.h>
#include <cmath>
#include <cfloat>
#include <cassert>
#include "IPhreeqc.hpp"
#include "Phreeqc.h"
#include "FileTest.h"
#undef true
#undef false
#include "CVar.hxx"
using ::testing::HasSubstr;
VRESULT SOLUTION(IPhreeqc& obj, double C, double Ca, double Na);
VRESULT EQUILIBRIUM_PHASES(IPhreeqc& obj, const char* phase, double si, double amount);
VRESULT USER_PUNCH(IPhreeqc& obj, const char* element, int max);
VRESULT SELECTED_OUTPUT(IPhreeqc& obj);
VRESULT DUMP(IPhreeqc& obj);
void TestFileOnOff(const char* FILENAME_FORMAT, bool output_file_on, bool error_file_on, bool log_file_on, bool selected_output_file_on, bool dump_file_on);
TEST(TestIPhreeqc, TestLoadDatabase)
{
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
"Amm.dat", "frezchem.dat", "iso.dat",
"llnl.dat", "minteq.dat", "minteq.v4.dat",
"sit.dat", "stimela.dat" ,"ColdChem.dat","core10.dat",
"Tipping_Hurley.dat"
};
for (int j = 0; j < sizeof(FILES) / sizeof(std::string); ++j)
{
IPhreeqc obj;
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(true, ::FileExists(FILES[j].c_str()));
ASSERT_TRUE(::FileSize(FILES[j].c_str()) > 0);
ASSERT_EQ(0, obj.LoadDatabase(FILES[j].c_str()));
}
// make sure settings are cleared
//
IPhreeqc obj2;
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(false, obj2.GetSelectedOutputFileOn());
obj2.SetSelectedOutputFileOn(true);
ASSERT_EQ(true, obj2.GetSelectedOutputFileOn());
obj2.SetSelectedOutputFileOn(true);
ASSERT_EQ(true, obj2.GetSelectedOutputFileOn());
ASSERT_EQ(true, ::FileExists(FILES[j].c_str()));
ASSERT_TRUE(::FileSize(FILES[j].c_str()) > 0);
ASSERT_EQ(0, obj2.LoadDatabase(FILES[j].c_str()));
// all previous definitions are cleared
ASSERT_EQ(false, obj2.GetSelectedOutputFileOn());
}
}
}
TEST(TestIPhreeqc, TestLoadDatabaseString)
{
const char ex15_dat[] =
"SOLUTION_MASTER_SPECIES\n"
"C CO2 2.0 61.0173 12.0111\n"
"Cl Cl- 0.0 Cl 35.453\n"
"Co Co+2 0.0 58.93 58.93 \n"
"E e- 0.0 0.0 0.0\n"
"H H+ -1. 1.008 1.008\n"
"H(0) H2 0.0 1.008\n"
"H(1) H+ -1. 1.008\n"
"N NH4+ 0.0 14.0067 14.0067\n"
"Na Na+ 0.0 Na 22.9898\n"
"Nta Nta-3 3.0 1. 1.\n"
"O H2O 0.0 16.00 16.00\n"
"O(-2) H2O 0.0 18.016\n"
"O(0) O2 0.0 16.00\n"
"SOLUTION_SPECIES\n"
"2H2O = O2 + 4H+ + 4e- \n"
" log_k -86.08; -gamma 1e7 0.0\n"
"2 H+ + 2 e- = H2\n"
" log_k -3.15; -gamma 1e7 0.0\n"
"H+ = H+\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"e- = e-\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"H2O = H2O\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"CO2 = CO2\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"Na+ = Na+\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"Cl- = Cl-\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"Co+2 = Co+2\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"NH4+ = NH4+\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"Nta-3 = Nta-3\n"
" log_k 0.0; -gamma 1e7 0.0\n"
"Nta-3 + 3H+ = H3Nta\n"
" log_k 14.9; -gamma 1e7 0.0\n"
"Nta-3 + 2H+ = H2Nta-\n"
" log_k 13.3; -gamma 1e7 0.0\n"
"Nta-3 + H+ = HNta-2\n"
" log_k 10.3; -gamma 1e7 0.0\n"
"Nta-3 + Co+2 = CoNta-\n"
" log_k 11.7; -gamma 1e7 0.0\n"
"2 Nta-3 + Co+2 = CoNta2-4\n"
" log_k 14.5; -gamma 1e7 0.0\n"
"Nta-3 + Co+2 + H2O = CoOHNta-2 + H+\n"
" log_k 0.5; -gamma 1e7 0.0\n"
"Co+2 + H2O = CoOH+ + H+\n"
" log_k -9.7; -gamma 1e7 0.0\n"
"Co+2 + 2H2O = Co(OH)2 + 2H+\n"
" log_k -22.9; -gamma 1e7 0.0\n"
"Co+2 + 3H2O = Co(OH)3- + 3H+\n"
" log_k -31.5; -gamma 1e7 0.0\n"
"CO2 + H2O = HCO3- + H+\n"
" log_k -6.35; -gamma 1e7 0.0\n"
"CO2 + H2O = CO3-2 + 2H+\n"
" log_k -16.68; -gamma 1e7 0.0\n"
"NH4+ = NH3 + H+\n"
" log_k -9.3; -gamma 1e7 0.0\n"
"H2O = OH- + H+\n"
" log_k -14.0; -gamma 1e7 0.0\n"
"END\n";
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabaseString(ex15_dat));
}
TEST(TestIPhreeqc, TestLoadDatabaseStringBadInput)
{
IPhreeqc obj;
for (int i = 0; i < 10; ++i)
{
ASSERT_TRUE(0 != obj.LoadDatabaseString("phreeqc.dat.list"));
}
}
TEST(TestIPhreeqc, TestLoadDatabaseEx14AsDB)
{
const char ex14[] =
"TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions\n"
"#\n"
"# Use phreeqc.dat\n"
"# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic\n"
"# are defined here\n"
"#\n"
"SURFACE_MASTER_SPECIES\n"
" Surf SurfOH\n"
"SURFACE_SPECIES\n"
" SurfOH = SurfOH\n"
" log_k 0.0\n"
" SurfOH + H+ = SurfOH2+\n"
" log_k 7.29\n"
" SurfOH = SurfO- + H+\n"
" log_k -8.93\n"
" SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O\n"
" log_k 29.31\n"
" SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O\n"
" log_k 23.51\n"
" SurfOH + AsO4-3 = SurfOHAsO4-3\n"
" log_k 10.58\n"
"SOLUTION_MASTER_SPECIES\n"
" As H3AsO4 -1.0 74.9216 74.9216\n"
"SOLUTION_SPECIES\n"
" H3AsO4 = H3AsO4\n"
" log_k 0.0\n"
" H3AsO4 = AsO4-3 + 3H+\n"
" log_k -20.7\n"
" H+ + AsO4-3 = HAsO4-2\n"
" log_k 11.50\n"
" 2H+ + AsO4-3 = H2AsO4-\n"
" log_k 18.46\n"
"SOLUTION 1 Brine\n"
" pH 5.713\n"
" pe 4.0 O2(g) -0.7\n"
" temp 25.\n"
" units mol/kgw\n"
" Ca .4655\n"
" Mg .1609\n"
" Na 5.402\n"
" Cl 6.642 charge\n"
" C .00396\n"
" S .004725\n"
" As .025 umol/kgw\n"
"END\n"
"USE solution 1\n"
"EQUILIBRIUM_PHASES 1\n"
" Dolomite 0.0 1.6\n"
" Calcite 0.0 0.1\n"
"SAVE solution 1\n"
"# prints initial condition to the selected-output file\n"
"SELECTED_OUTPUT\n"
" -file ex14.sel\n"
" -reset false\n"
" -step\n"
"USER_PUNCH\n"
" -head m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs\n"
" 10 PUNCH TOT(\"Ca\"), TOT(\"Mg\"), TOT(\"Na\"), TOT(\"As\")*1e6, -LA(\"H+\"), SURF(\"As\", \"Surf\")*1000\n"
"END\n"
"PRINT\n"
"# skips print of initial exchange and initial surface to the selected-output file\n"
" -selected_out false\n"
"EXCHANGE 1\n"
" -equil with solution 1\n"
" X 1.0\n"
"SURFACE 1\n"
" -equil solution 1\n"
"# assumes 1/10 of iron is HFO\n"
" SurfOH 0.07 600. 30.\n"
"END\n"
"SOLUTION 0 20 x precipitation\n"
" pH 4.6\n"
" pe 4.0 O2(g) -0.7\n"
" temp 25.\n"
" units mmol/kgw\n"
" Ca .191625\n"
" Mg .035797\n"
" Na .122668\n"
" Cl .133704\n"
" C .01096\n"
" S .235153 charge\n"
"EQUILIBRIUM_PHASES 0\n"
" Dolomite 0.0 1.6\n"
" Calcite 0.0 0.1\n"
" CO2(g) -1.5 10.\n"
"SAVE solution 0\n"
"END\n"
"PRINT\n"
" -selected_out true\n"
" -status false\n"
"ADVECTION\n"
" -cells 1\n"
" -shifts 200\n"
" -print_frequency 200\n"
"USER_GRAPH 1 Example 14\n"
" -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH\n"
" -chart_title \"Chemical Evolution of the Central Oklahoma Aquifer\"\n"
" -axis_titles \"Pore volumes or shift number\" \"Log(Concentration, in ppb or molal)\" \"pH\"\n"
" -axis_scale x_axis 0 200\n"
" -axis_scale y_axis 1e-6 100 auto auto Log\n"
" 10 GRAPH_X STEP_NO\n"
" 20 GRAPH_Y TOT(\"As\") * 74.92e6, TOT(\"Ca\"), TOT(\"Mg\"), TOT(\"Na\")\n"
" 30 GRAPH_SY -LA(\"H+\")\n"
"END\n";
IPhreeqc obj;
for (int i = 0; i < 10; ++i)
{
ASSERT_TRUE(0 != obj.LoadDatabaseString(ex14));
}
}
TEST(TestIPhreeqc, TestLoadDatabaseMissingFile)
{
ASSERT_EQ(false, ::FileExists("missing.file"));
IPhreeqc obj;
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
const char expected[] =
"ERROR: LoadDatabase: Unable to open:\"missing.file\".\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
}
TEST(TestIPhreeqc, TestSetErrorOn)
{
ASSERT_EQ(false, ::FileExists("missing.file"));
IPhreeqc obj;
ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
obj.SetErrorOn(false);
ASSERT_EQ(false, obj.GetErrorOn());
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
const char expected[] = "GetErrorString: ErrorOn not set.\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
}
TEST(TestIPhreeqc, TestSetErrorOn2)
{
ASSERT_EQ(false, ::FileExists("missing.file"));
IPhreeqc obj;
char ERR_FILENAME[80];
snprintf(ERR_FILENAME, sizeof(ERR_FILENAME), "error.%06d.out", ::rand());
if (::FileExists(ERR_FILENAME))
{
::DeleteFile(ERR_FILENAME);
}
ASSERT_EQ(false, ::FileExists(ERR_FILENAME));
obj.SetErrorFileOn(true);
obj.SetErrorFileName(ERR_FILENAME);
ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
obj.SetErrorOn(false);
ASSERT_EQ(false, obj.GetErrorOn());
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(false, ::FileExists(ERR_FILENAME));
}
TEST(TestIPhreeqc, TestSetErrorOnTakesPrecedence)
{
ASSERT_EQ(false, ::FileExists("missing.file"));
IPhreeqc obj;
char ERR_FILENAME[80];
snprintf(ERR_FILENAME, sizeof(ERR_FILENAME), "error.%06d.out", ::rand());
if (::FileExists(ERR_FILENAME))
{
::DeleteFile(ERR_FILENAME);
}
ASSERT_EQ(false, ::FileExists(ERR_FILENAME));
obj.SetErrorFileOn(true);
obj.SetErrorFileName(ERR_FILENAME);
obj.SetErrorOn(false);
obj.SetErrorStringOn(false);
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
ASSERT_EQ(1, obj.LoadDatabase("missing.file"));
const char expected[] = "GetErrorString: ErrorOn not set.\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
ASSERT_EQ(false, ::FileExists(ERR_FILENAME));
}
TEST(TestIPhreeqc, TestLoadDatabaseWithErrors)
{
#if defined(_WIN32)
int n0 = ::_fcloseall();
assert(n0 == 0);
#endif
IPhreeqc obj;
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(true, ::FileExists("missing_e.dat"));
ASSERT_TRUE(::FileSize("missing_e.dat") > 0);
ASSERT_EQ(6, obj.LoadDatabase("missing_e.dat"));
const char* expected =
"ERROR: Could not reduce equation to primary master species, CH4.\n"
"ERROR: Could not reduce equation to primary master species, Cu+.\n"
"ERROR: Could not reduce equation to primary master species, Fe+3.\n"
"ERROR: Could not reduce equation to primary master species, H2.\n"
"ERROR: Could not reduce equation to primary master species, Mn+3.\n"
"ERROR: Could not reduce equation to primary master species, NH4+.\n"
"ERROR: Could not reduce equation to primary master species, N2.\n"
"ERROR: Could not reduce equation to primary master species, NO2-.\n"
"ERROR: Could not reduce equation to primary master species, O2.\n"
"ERROR: Could not reduce equation to primary master species, HS-.\n"
"ERROR: Could not reduce equation to secondary master species, e-.\n"
"ERROR: Non-master species in secondary reaction, e-.\n"
"ERROR: No master species for element e.\n"
"ERROR: Could not find primary master species for e.\n"
"ERROR: No master species for element e.\n"
"ERROR: Could not reduce equation to secondary master species, Hausmannite.\n"
"ERROR: Could not reduce equation to secondary master species, Manganite.\n"
"ERROR: Could not reduce equation to secondary master species, Pyrite.\n"
"ERROR: Could not reduce equation to secondary master species, Pyrolusite.\n"
"ERROR: Could not reduce equation to secondary master species, Sulfur.\n"
"ERROR: e-, primary master species for E-, not defined.\n"
"ERROR: Calculations terminating due to input errors.\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
}
#if defined(_WIN32)
int n = ::_fcloseall();
assert(n == 0);
#endif
}
TEST(TestIPhreeqc, TestRunAccumulated)
{
#if defined(_WIN32)
int n = ::_fcloseall();
assert(n == 0);
#endif
bool files_on = false;
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 12"));
obj.SetOutputFileOn(files_on);
obj.SetErrorFileOn(files_on);
obj.SetLogFileOn(files_on);
obj.SetSelectedOutputFileOn(files_on);
obj.SetDumpFileOn(files_on);
ASSERT_EQ(0, obj.RunAccumulated());
}
TEST(TestIPhreeqc, TestRunAccumulatedWithDBKeyword)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(VR_OK, obj.AccumulateLine("DATABASE wateq4f.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(0, obj.RunAccumulated());
const char* warn = obj.GetWarningString();
const char expected[] = "WARNING: DATABASE keyword is ignored by IPhreeqc.\n";
ASSERT_EQ(std::string(expected), std::string(warn));
}
}
TEST(TestIPhreeqc, TestDatabaseNotFirstKeyword)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("DATABASE wateq4f.dat"));
ASSERT_EQ(2, obj.RunAccumulated());
const char expected[] =
"ERROR: DATABASE must be the first keyword in the input file.\n"
"ERROR: Calculations terminating due to input errors.\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
}
}
TEST(TestIPhreeqc, TestRunWithErrors)
{
const char dump_file[] = "error.inp";
IPhreeqc obj;
FileTest dfile(dump_file);
ASSERT_TRUE(dfile.RemoveExisting());
bool files_on = false;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 7"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" H+ = H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+ -10 HCl 10"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
obj.SetOutputFileOn(files_on);
obj.SetErrorFileOn(files_on);
obj.SetLogFileOn(files_on);
obj.SetSelectedOutputFileOn(files_on);
obj.SetDumpFileOn(files_on);
ASSERT_EQ(1, obj.RunAccumulated());
const char expected[] =
"ERROR: Numerical method failed on all combinations of convergence parameters, cell/soln/mix 1\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
ASSERT_TRUE(dfile.VerifyExists());
ASSERT_TRUE(dfile.Size() > 0);
}
TEST(TestIPhreeqc, TestRunFile)
{
const char dump_file[] = "error.inp";
FileTest dfile(dump_file);
ASSERT_TRUE(dfile.RemoveExisting());
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(1, obj.RunFile("conv_fail.in"));
const char expected[] =
"ERROR: Numerical method failed on all combinations of convergence parameters, cell/soln/mix 1\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
// Note: should this file exist since GetDumpFileOn is false?
ASSERT_TRUE(dfile.VerifyExists());
ASSERT_TRUE(dfile.Size() > 0);
}
TEST(TestIPhreeqc, TestRunString)
{
const char input[] =
"TITLE Example 1.--Add uranium and speciate seawater.\n"
"SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)\n"
" units ppm\n"
" pH 8.22\n"
" pe 8.451\n"
" density 1.023\n"
" temp 25.0\n"
" redox O(0)/O(-2)\n"
" Ca 412.3\n"
" Mg 1291.8\n"
" Na 10768.0\n"
" K 399.1\n"
" Fe 0.002\n"
" Mn 0.0002 pe\n"
" Si 4.28\n"
" Cl 19353.0\n"
" Alkalinity 141.682 as HCO3\n"
" S(6) 2712.0\n"
" N(5) 0.29 gfw 62.0\n"
" N(-3) 0.03 as NH4\n"
" U 3.3 ppb N(5)/N(-3)\n"
" O(0) 1.0 O2(g) -0.7\n"
"SOLUTION_MASTER_SPECIES\n"
" U U+4 0.0 238.0290 238.0290\n"
" U(4) U+4 0.0 238.0290\n"
" U(5) UO2+ 0.0 238.0290\n"
" U(6) UO2+2 0.0 238.0290\n"
"SOLUTION_SPECIES\n"
" #primary master species for U\n"
" #is also secondary master species for U(4)\n"
" U+4 = U+4\n"
" log_k 0.0\n"
" U+4 + 4 H2O = U(OH)4 + 4 H+\n"
" log_k -8.538\n"
" delta_h 24.760 kcal\n"
" U+4 + 5 H2O = U(OH)5- + 5 H+\n"
" log_k -13.147\n"
" delta_h 27.580 kcal\n"
" #secondary master species for U(5)\n"
" U+4 + 2 H2O = UO2+ + 4 H+ + e-\n"
" log_k -6.432\n"
" delta_h 31.130 kcal\n"
" #secondary master species for U(6)\n"
" U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-\n"
" log_k -9.217\n"
" delta_h 34.430 kcal\n"
" UO2+2 + H2O = UO2OH+ + H+\n"
" log_k -5.782\n"
" delta_h 11.015 kcal\n"
" 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+\n"
" log_k -5.626\n"
" delta_h -36.04 kcal\n"
" 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+\n"
" log_k -15.641\n"
" delta_h -44.27 kcal\n"
" UO2+2 + CO3-2 = UO2CO3\n"
" log_k 10.064\n"
" delta_h 0.84 kcal\n"
" UO2+2 + 2CO3-2 = UO2(CO3)2-2\n"
" log_k 16.977\n"
" delta_h 3.48 kcal\n"
" UO2+2 + 3CO3-2 = UO2(CO3)3-4\n"
" log_k 21.397\n"
" delta_h -8.78 kcal\n"
"PHASES\n"
" Uraninite\n"
" UO2 + 4 H+ = U+4 + 2 H2O\n"
" log_k -3.490\n"
" delta_h -18.630 kcal\n"
"END\n"
"\n";
IPhreeqc obj;
char OUTPUT_FILE[80];
//snprintf(OUTPUT_FILE, sizeof(OUTPUT_FILE), "phreeqc.%lu.out", (unsigned long)obj.GetId());
snprintf(OUTPUT_FILE, sizeof(OUTPUT_FILE), "phreeqc.%lu.out", (unsigned long)obj.GetId());
FileTest ofile(OUTPUT_FILE);
ASSERT_TRUE(ofile.RemoveExisting());
ASSERT_EQ(false, ::FileExists(OUTPUT_FILE));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetOutputFileOn(true);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(false, ::FileExists(OUTPUT_FILE));
ASSERT_EQ(0, obj.RunString(input));
ASSERT_TRUE(ofile.VerifyExists());
ASSERT_TRUE(ofile.Size() > 0);
}
TEST(TestIPhreeqc, TestGetSelectedOutputRowCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
int max = 6;
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", max));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(3, obj.GetSelectedOutputRowCount()); // rows + header
}
TEST(TestIPhreeqc, TestGetSelectedOutputValue)
{
int col;
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
int max = 6;
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", max));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
/*
EXPECTED selected.out:
sim state soln dist_x time step pH pe C Ca Na m_CO3-2 m_CaOH+ m_NaCO3- la_CO3-2 la_CaOH+ la_NaCO3- Calcite d_Calcite si_CO2(g) si_Siderite pressure total mol volume g_CO2(g) g_N2(g) k_Albite dk_Albite k_Pyrite dk_Pyrite s_CaSO4 s_SrSO4 1.name 1.type 1.moles 2.name 2.type 2.moles 3.name 3.type 3.moles 4.name 4.type 4.moles 5.name 5.type 5.moles 6.name 6.type 6.moles
1 i_soln 1 -99 -99 -99 7 4 1.0000e-003 1.0000e-003 1.0000e-003 4.2975e-007 1.1819e-009 1.1881e-009 -6.4686e+000 -8.9530e+000 -8.9507e+000 0.0000e+000 0.0000e+000 -2.2870 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 Ca+2 aq 9.9178e-004 CaHCO3+ aq 7.5980e-006 CaCO3 aq 6.2155e-007 CaOH+ aq 1.1819e-009
1 react 1 -99 0 1 7.86135 10.18 1.1556e-003 1.1556e-003 1.0000e-003 4.2718e-006 9.7385e-009 1.1620e-008 -5.4781e+000 -8.0388e+000 -7.9621e+000 9.8444e-003 -1.5555e-004 -3.0192 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 calcite equi 9.8444e-003 Ca+2 aq 1.1371e-003 CaHCO3+ aq 1.1598e-005 CaCO3 aq 6.8668e-006 CaOH+ aq 9.7385e-009
*/
CVar v;
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(-1, 0, &v));
ASSERT_EQ(TT_ERROR, v.type);
ASSERT_EQ(VR_INVALIDROW, v.vresult);
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(obj.GetSelectedOutputRowCount(), 0, &v));
ASSERT_EQ(TT_ERROR, v.type);
ASSERT_EQ(VR_INVALIDROW, v.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, -1, &v));
ASSERT_EQ(TT_ERROR, v.type);
ASSERT_EQ(VR_INVALIDCOL, v.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, obj.GetSelectedOutputColumnCount(), &v));
ASSERT_EQ(TT_ERROR, v.type);
ASSERT_EQ(VR_INVALIDCOL, v.vresult);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 0, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("sim"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 1, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("state"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 2, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("soln"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 3, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("dist_x"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 4, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("time"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 5, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("step"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 6, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("pH"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 7, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("pe"), std::string(v.sVal));
col = 7;
// -totals C Ca Na
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("C(mol/kgw)"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Ca(mol/kgw)"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Na(mol/kgw)"), std::string(v.sVal));
// -molalities CO3-2 CaOH+ NaCO3-
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("m_CO3-2(mol/kgw)"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("m_CaOH+(mol/kgw)"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("m_NaCO3-(mol/kgw)"), std::string(v.sVal));
// -activities CO3-2 CaOH+ NaCO3-
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("la_CO3-2"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("la_CaOH+"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("la_NaCO3-"), std::string(v.sVal));
// -equilibrium_phases Calcite
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Calcite"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("d_Calcite"), std::string(v.sVal));
// -saturation_indices CO2(g) Siderite
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("si_CO2(g)"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("si_Siderite"), std::string(v.sVal));
// -gases CO2(g) N2(g)
// pressure "total mol" volume g_CO2(g) g_N2(g)
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("pressure"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("total mol"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("volume"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("g_CO2(g)"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("g_N2(g)"), std::string(v.sVal));
// -kinetic_reactants Albite Pyrite
// k_Albite dk_Albite k_Pyrite dk_Pyrite
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("k_Albite"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("dk_Albite"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("k_Pyrite"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("dk_Pyrite"), std::string(v.sVal));
// -solid_solutions CaSO4 SrSO4
// s_CaSO4 s_SrSO4
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("s_CaSO4"), std::string(v.sVal));
++col;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("s_SrSO4"), std::string(v.sVal));
for (int i = 0; i < max; ++i)
{
std::ostringstream oss1, oss2, oss3;
// 1.name
//
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col + 1 + (i * 3), &v));
ASSERT_EQ(TT_STRING, v.type);
oss1 << i + 1 << ".name";
ASSERT_EQ(oss1.str(), std::string(v.sVal));
// 1.type
//
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col + 2 + (i * 3), &v));
ASSERT_EQ(TT_STRING, v.type);
oss2 << i + 1 << ".type";
ASSERT_EQ(oss2.str(), std::string(v.sVal));
// 1.moles
//
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, col + 3 + (i * 3), &v));
ASSERT_EQ(TT_STRING, v.type);
oss3 << i + 1 << ".moles";
ASSERT_EQ(oss3.str(), std::string(v.sVal));
}
// sim
//
col = 0;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_LONG, v.type);
ASSERT_EQ(1L, v.lVal);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_LONG, v.type);
ASSERT_EQ(1L, v.lVal);
// state
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("i_soln"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("react"), std::string(v.sVal));
// soln
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_LONG, v.type);
ASSERT_EQ(1L, v.lVal);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_LONG, v.type);
ASSERT_EQ(1L, v.lVal);
// dist_x -- (always as double)
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_EQ(-99., v.dVal);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_EQ(-99., v.dVal);
// time -- (always as double)
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_EQ(-99., v.dVal);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(0.0, v.dVal, ::pow(10., -DBL_DIG));
// step
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_LONG, v.type);
ASSERT_EQ(-99L, v.lVal);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_LONG, v.type);
ASSERT_EQ(1L, v.lVal);
// pH
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(7.0, v.dVal, ::pow(10., -DBL_DIG));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(7.861354, v.dVal, ::pow(10., -6));
// pe
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(4.0, v.dVal, ::pow(10., -DBL_DIG));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
// COMMENT: {8/8/2013 12:26:01 AM} ASSERT_NEAR( 9.90855, v.dVal, ::pow(10., -1) );
//
// -totals C Ca Na
//
// C(mol/kgw)
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.0000e-003, v.dVal, ::pow(10., -DBL_DIG));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.1556e-003, v.dVal, ::pow(10., -7));
// Ca(mol/kgw)
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.0000e-003, v.dVal, ::pow(10., -DBL_DIG));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.1556e-003, v.dVal, ::pow(10., -7));
// Na(mol/kgw)
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.0000e-003, v.dVal, ::pow(10., -DBL_DIG));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.0000e-003, v.dVal, ::pow(10., -7));
// -molalities CO3-2 CaOH+ NaCO3-
col += 3;
// -activities CO3-2 CaOH+ NaCO3-
col += 3;
// -equilibrium_phases Calcite
col += 2;
// -saturation_indices CO2(g) Siderite
col += 2;
// -gases CO2(g) N2(g)
col += 5;
// -kinetic_reactants Albite Pyrite
// k_Albite dk_Albite k_Pyrite dk_Pyrite
col += 4;
// -solid_solutions CaSO4 SrSO4
// s_CaSO4 s_SrSO4
col += 2;
// 1.name
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Ca+2"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Calcite"), std::string(v.sVal));
// 1.type
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("equi"), std::string(v.sVal));
// 1.moles
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(9.9177923E-04, v.dVal, ::pow(10., -11));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(9.8444477E-03, v.dVal, ::pow(10., -10));
// 2.name
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("CaHCO3+"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Ca+2"), std::string(v.sVal));
// 2.type
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// 2.moles
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(7.5980e-006, v.dVal, ::pow(10., -10));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.1371e-003, v.dVal, ::pow(10., -7));
// 3.name
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("CaCO3"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("CaHCO3+"), std::string(v.sVal));
// 3.type
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// 3.moles
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(6.2155e-007, v.dVal, ::pow(10., -11));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.1598e-005, v.dVal, ::pow(10., -9));
// 4.name
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("CaOH+"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("CaCO3"), std::string(v.sVal));
// 4.type
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// 4.moles
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.1819e-009, v.dVal, ::pow(10., -13));
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(6.8668e-006, v.dVal, ::pow(10., -10));
// 5.name
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("CaOH+"), std::string(v.sVal));
// 5.type
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("aq"), std::string(v.sVal));
// 5.moles
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(9.7385e-009, v.dVal, ::pow(10., -13));
// 6.name
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// 6.type
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// 6.moles
//
++col;
// i_soln
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
// react
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, col, &v));
ASSERT_EQ(TT_EMPTY, v.type);
}
TEST(TestIPhreeqc, TestGetSelectedOutputColumnCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
ASSERT_EQ(0, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, EQUILIBRIUM_PHASES(obj, "calcite", 1.0, 1.0));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", 10));
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(62, obj.GetSelectedOutputColumnCount());
}
TEST(TestIPhreeqc, TestAddError)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// make sure initialized to empty
//
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(""), std::string(err));
// make sure initialized to empty
//
const char* expected = "TESTING AddError\n";
ASSERT_EQ((size_t)1, obj.AddError(expected));
// check 1
//
err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
// check increment
//
const char* expected2 = "XXXXXX\n";
ASSERT_EQ((size_t)2, obj.AddError(expected2));
// check concatenation
//
err = obj.GetErrorString();
ASSERT_EQ(std::string(expected) + std::string(expected2), std::string(err));
// clear errors
//
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// make sure back to empty
//
err = obj.GetErrorString();
ASSERT_EQ(std::string(""), std::string(err));
}
TEST(TestIPhreeqc, TestAccumulateLine)
{
// TODO
}
TEST(TestIPhreeqc, TestOutputErrorString)
{
// TODO
}
TEST(TestIPhreeqc, TestRunWithCallback)
{
// TODO
}
TEST(TestIPhreeqc, TestRunNoDatabaseLoaded)
{
IPhreeqc obj;
#if FIXME_PROTECTED
obj.UnLoadDatabase();
#endif
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(1, obj.RunAccumulated());
const char expected[] =
"ERROR: RunAccumulated: No database is loaded\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
}
TEST(TestIPhreeqc, TestCase1)
{
// Case 1 (see do_run)
// pr.punch == TRUE
// punch.new_def == FALSE
// output_isopen(OUTPUT_PUNCH) == FALSE
// selected_output_on == TRUE
IPhreeqc obj;
char SELECTED_OUT[80];
snprintf(SELECTED_OUT, sizeof(SELECTED_OUT), "selected_1.%lu.out", (unsigned long)obj.GetId());
// remove punch file if it exists
FileTest sofile(SELECTED_OUT);
ASSERT_TRUE(sofile.RemoveExisting());
// clear all flags
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
#if FIXME_PROTECTED
ASSERT_EQ(false, obj.PhreeqcPtr->SelectedOutput_map.size() > 0);
ASSERT_EQ(TRUE, obj.PhreeqcPtr->pr.punch);
#endif
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", 10));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(true);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_TRUE(sofile.VerifyExists());
ASSERT_TRUE(sofile.Size() > 0);
ASSERT_EQ(62, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(true);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_TRUE(sofile.VerifyExists());
ASSERT_TRUE(sofile.Size() > 0);
ASSERT_EQ(62, obj.GetSelectedOutputColumnCount());
}
TEST(TestIPhreeqc, TestCase2)
{
// Case 2 (see do_run)
// pr.punch == TRUE
// punch.new_def == TRUE
// output_isopen(OUTPUT_PUNCH) == FALSE
// selected_output_on == TRUE
IPhreeqc obj;
// remove punch files if they exists
//
FileTest sofile("selected.out");
FileTest c2file("case2.punch");
ASSERT_TRUE(sofile.RemoveExisting());
ASSERT_TRUE(c2file.RemoveExisting());
// clear all flags
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
#if FIXME_PROTECTED
ASSERT_EQ(false, obj.PhreeqcPtr->SelectedOutput_map.size() > 0);
ASSERT_EQ(TRUE, obj.PhreeqcPtr->pr.punch);
#endif
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", 10));
ASSERT_EQ(VR_OK, obj.AccumulateLine("-file case2.punch")); // force have_punch_name to TRUE (see read_selected_ouput)
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(true);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_TRUE(sofile.VerifyMissing());
ASSERT_TRUE(c2file.VerifyExists());
ASSERT_EQ(62, obj.GetSelectedOutputColumnCount());
// remove punch files if they exist
//
ASSERT_TRUE(sofile.RemoveExisting());
ASSERT_TRUE(c2file.RemoveExisting());
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", 10));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(true);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_TRUE(sofile.VerifyMissing());
ASSERT_TRUE(c2file.VerifyExists());
ASSERT_EQ(62, obj.GetSelectedOutputColumnCount());
}
TEST(TestIPhreeqc, TestPrintSelectedOutputFalse)
{
IPhreeqc obj;
// remove punch files if they exists
//
if (::FileExists("selected.out"))
{
::DeleteFile("selected.out");
}
ASSERT_EQ(false, ::FileExists("selected.out"));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add selected output block
ASSERT_EQ(VR_OK, SELECTED_OUTPUT(obj));
// turn off selected output
ASSERT_EQ(VR_OK, obj.AccumulateLine("PRINT; -selected_output false \n"));
// run
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(true);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(0, obj.GetSelectedOutputRowCount());
// reset pr.punch to TRUE
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add selected output block
ASSERT_EQ(VR_OK, SELECTED_OUTPUT(obj));
// run
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(true);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(11, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
}
TEST(TestIPhreeqc, TestOutputFileOnOff)
{
#if defined(_WIN32)
int n = ::_fcloseall();
ASSERT_EQ(0, n);
#endif
bool onoff[5];
onoff[0] = true; // output_file_on
onoff[1] = false; // error_file_on
onoff[2] = false; // log_file_on
onoff[3] = false; // selected_output_file_on
onoff[4] = false; // dump_file_on
TestFileOnOff("phreeqc.%d.out", onoff[0], onoff[1], onoff[2], onoff[3], onoff[4]);
}
TEST(TestIPhreeqc, TestErrorFileOnOff)
{
bool onoff[5];
onoff[0] = false; // output_file_on
onoff[1] = true; // error_file_on
onoff[2] = false; // log_file_on
onoff[3] = false; // selected_output_file_on
onoff[4] = false; // dump_file_on
TestFileOnOff("phreeqc.%d.err", onoff[0], onoff[1], onoff[2], onoff[3], onoff[4]);
}
TEST(TestIPhreeqc, TestLogFileOnOff)
{
bool onoff[5];
onoff[0] = false; // output_file_on
onoff[1] = false; // error_file_on
onoff[2] = true; // log_file_on
onoff[3] = false; // selected_output_file_on
onoff[4] = false; // dump_file_on
TestFileOnOff("phreeqc.%d.log", onoff[0], onoff[1], onoff[2], onoff[3], onoff[4]);
}
TEST(TestIPhreeqc, TestDumpFileOnOff)
{
bool onoff[5];
onoff[0] = false; // output_file_on
onoff[1] = false; // error_file_on
onoff[2] = false; // log_file_on
onoff[3] = false; // selected_output_file_on
onoff[4] = true; // dump_file_on
TestFileOnOff("dump.%d.out", onoff[0], onoff[1], onoff[2], onoff[3], onoff[4]);
}
TEST(TestIPhreeqc, TestSelOutFileOnOff)
{
bool onoff[5];
onoff[0] = false; // output_file_on
onoff[1] = false; // error_file_on
onoff[2] = false; // log_file_on
onoff[3] = true; // selected_output_file_on
onoff[4] = false; // dump_file_on
TestFileOnOff("selected_1.%d.out", onoff[0], onoff[1], onoff[2], onoff[3], onoff[4]);
}
void TestFileOnOff(const char* FILENAME_FORMAT, bool output_file_on, bool error_file_on, bool log_file_on, bool selected_output_file_on, bool dump_file_on)
{
IPhreeqc obj;
char FILENAME[80];
snprintf(FILENAME, sizeof(FILENAME), FILENAME_FORMAT, obj.GetId());
// remove FILENAME if it exists
//
if (::FileExists(FILENAME))
{
::DeleteFile(FILENAME);
}
ASSERT_EQ(false, ::FileExists(FILENAME));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add selected output block
ASSERT_EQ(VR_OK, SELECTED_OUTPUT(obj));
// add dump block
ASSERT_EQ(VR_OK, DUMP(obj));
// run all off
obj.SetDumpFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetOutputFileOn(false);
obj.SetSelectedOutputFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(false, ::FileExists(FILENAME));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add selected output block
ASSERT_EQ(VR_OK, SELECTED_OUTPUT(obj));
// add dump block
ASSERT_EQ(VR_OK, DUMP(obj));
// run
obj.SetDumpFileOn(dump_file_on);
obj.SetErrorFileOn(error_file_on);
obj.SetLogFileOn(log_file_on);
obj.SetOutputFileOn(output_file_on);
obj.SetSelectedOutputFileOn(selected_output_file_on);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(FILENAME));
ASSERT_TRUE(::DeleteFile(FILENAME));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add selected output block
ASSERT_EQ(VR_OK, SELECTED_OUTPUT(obj));
// add dump block
ASSERT_EQ(VR_OK, DUMP(obj));
// run
obj.SetDumpFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetOutputFileOn(false);
obj.SetSelectedOutputFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(false, ::FileExists(FILENAME));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add selected output block
ASSERT_EQ(VR_OK, SELECTED_OUTPUT(obj));
// add dump block
ASSERT_EQ(VR_OK, DUMP(obj));
// run
obj.SetDumpFileOn(dump_file_on);
obj.SetErrorFileOn(error_file_on);
obj.SetLogFileOn(log_file_on);
obj.SetOutputFileOn(output_file_on);
obj.SetSelectedOutputFileOn(selected_output_file_on);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(FILENAME));
ASSERT_TRUE(::DeleteFile(FILENAME));
}
VRESULT
SOLUTION(IPhreeqc& obj, double C, double Ca, double Na)
{
std::ostringstream oss;
oss << "SOLUTION 1\n";
oss << "C " << C << "\n";
oss << "Ca " << Ca << "\n";
oss << "Na " << Na << "\n";
return obj.AccumulateLine(oss.str().c_str());
}
VRESULT
EQUILIBRIUM_PHASES(IPhreeqc& obj, const char* phase, double si, double amount)
{
std::ostringstream oss;
oss << "EQUILIBRIUM_PHASES\n";
oss << phase << " " << si << " " << amount << "\n";
return obj.AccumulateLine(oss.str().c_str());
}
VRESULT
USER_PUNCH(IPhreeqc& obj, const char* element, int max)
{
std::ostringstream oss;
oss << "USER_PUNCH\n";
oss << "-head ";
for (int i = 1; i <= max; ++i)
{
oss << i << ".name " << i << ".type " << i << ".moles ";
}
oss << "\n";
oss << "-start" << "\n";
oss << "10 n = sys(\"" << element << "\"" << ", count, names$, types$, moles)" << "\n";
oss << "20 n = " << max << "\n";
oss << "30 if count < " << max << " then n = count" << "\n";
oss << "40 for i = 1 to n" << "\n";
oss << "50 PUNCH names$(i), types$(i), moles(i)" << "\n";
oss << "60 next i" << "\n";
oss << "70 list" << "\n";
oss << "-end" << "\n";
oss << "SELECTED_OUTPUT" << "\n";
oss << "-totals C Ca Na" << "\n";
oss << "-molalities CO3-2 CaOH+ NaCO3-" << "\n";
oss << "-activities CO3-2 CaOH+ NaCO3-" << "\n";
oss << "-equilibrium_phases Calcite" << "\n";
oss << "-saturation_indices CO2(g) Siderite" << "\n";
oss << "-gases CO2(g) N2(g)" << "\n";
oss << "-kinetic_reactants Albite Pyrite" << "\n";
oss << "-solid_solutions CaSO4 SrSO4" << "\n";
return obj.AccumulateLine(oss.str().c_str());
}
VRESULT
USER_PUNCH_NEH(IPhreeqc& obj)
{
std::ostringstream oss;
oss << "USER_PUNCH\n";
oss << "-head head0 head1 head2\n";
oss << "-start" << "\n";
oss << "10 PUNCH \"have0\", \"have1\", \"have2\"" << "\n";
oss << "20 PUNCH \"missing0\", \"missing1\", \"missing2\"" << "\n";
oss << "-end" << "\n";
oss << "SELECTED_OUTPUT" << "\n";
oss << "-totals C Ca Na" << "\n";
oss << "-molalities CO3-2 CaOH+ NaCO3-" << "\n";
oss << "-activities CO3-2 CaOH+ NaCO3-" << "\n";
oss << "-equilibrium_phases Calcite" << "\n";
oss << "-saturation_indices CO2(g) Siderite" << "\n";
oss << "-gases CO2(g) N2(g)" << "\n";
oss << "-kinetic_reactants Albite Pyrite" << "\n";
oss << "-solid_solutions CaSO4 SrSO4" << "\n";
return obj.AccumulateLine(oss.str().c_str());
}
VRESULT
SELECTED_OUTPUT(IPhreeqc& obj)
{
std::ostringstream oss;
oss << "SELECTED_OUTPUT" << "\n";
oss << "-totals C Ca Na" << "\n";
return obj.AccumulateLine(oss.str().c_str());
}
VRESULT
DUMP(IPhreeqc& obj)
{
std::ostringstream oss;
oss << "DUMP" << "\n";
oss << "-solution 1" << "\n";
return obj.AccumulateLine(oss.str().c_str());
}
TEST(TestIPhreeqc, TestLongHeadings)
{
char long_header[] = "this_is_a_long_header_0123456789012345678901234567890123456789";
char long_value[] = "this_is_a_long_value_01234567890123456789012345678901234567890";
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
std::ostringstream oss;
oss << "SOLUTION" << "\n";
oss << "SELECTED_OUTPUT" << "\n";
oss << "-reset false" << "\n";
oss << "USER_PUNCH" << "\n";
oss << "-head " << long_header << "\n";
oss << "-start" << "\n";
oss << "10 PUNCH \"" << long_value << "\"\n";
oss << "-end" << "\n";
ASSERT_EQ(VR_OK, obj.AccumulateLine(oss.str().c_str()));
// COMMENT: {10/30/2013 10:39:40 PM} //{{
// COMMENT: {10/30/2013 10:39:40 PM} ASSERT_EQ( VR_OK, obj.AccumulateLine("END") );
// COMMENT: {10/30/2013 10:39:40 PM} oss << "SELECTED_OUTPUT" << "\n";
// COMMENT: {10/30/2013 10:39:40 PM} oss << "-reset false" << "\n";
// COMMENT: {10/30/2013 10:39:40 PM}
// COMMENT: {10/30/2013 10:39:40 PM} oss << "USER_PUNCH" << "\n";
// COMMENT: {10/30/2013 10:39:40 PM} oss << "-head " << long_header << "\n";
// COMMENT: {10/30/2013 10:39:40 PM} oss << "-start" << "\n";
// COMMENT: {10/30/2013 10:39:40 PM} oss << "10 PUNCH \"" << long_value << "\"\n";
// COMMENT: {10/30/2013 10:39:40 PM} oss << "-end" << "\n";
// COMMENT: {10/30/2013 10:39:40 PM} ASSERT_EQ( VR_OK, obj.AccumulateLine(oss.str().c_str()) );
// COMMENT: {10/30/2013 10:39:40 PM} //}}
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
ASSERT_EQ(1, obj.GetSelectedOutputColumnCount());
CVar v;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, 0, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string(long_header), std::string(v.sVal));
CVar v1;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 0, &v1));
ASSERT_EQ(TT_STRING, v1.type);
ASSERT_EQ(std::string(long_value), std::string(v1.sVal));
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(1, 1, &v1));
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(2, 0, &v1));
}
TEST(TestIPhreeqc, TestDatabaseKeyword)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(1, obj.RunFile("dump"));
const char* expected =
"ERROR: Gas not found in PHASES database, Amm(g).\n"
"ERROR: Calculations terminating due to input errors.\n";
const char* err = obj.GetErrorString();
ASSERT_EQ(std::string(expected), std::string(err));
const char* exp_warn =
"WARNING: DATABASE keyword is ignored by IPhreeqc.\n"
"WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 100.\n"
"WARNING: No dispersivities were read; disp = 0 assumed.\n"
"WARNING: Could not find element in database, Amm.\n"
" Concentration is set to zero.\n";
const char* warn = obj.GetWarningString();
ASSERT_EQ(std::string(exp_warn), std::string(warn));
}
TEST(TestIPhreeqc, TestDumpString)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, DUMP(obj));
// run
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
obj.SetDumpStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
const char* dump_str = obj.GetDumpString();
ASSERT_TRUE(::strstr(dump_str, "SOLUTION_RAW") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-temp") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-total_h") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-total_o") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-cb") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-totals") != NULL);
ASSERT_TRUE(::strstr(dump_str, " C(4) ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " Ca ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " H(0) ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " Na ") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-pH") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-pe") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-mu") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-ah2o") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-mass_water") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-total_alkalinity") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-activities") != NULL);
ASSERT_TRUE(::strstr(dump_str, " C(-4) ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " C(4) ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " Ca ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " E ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " H(0) ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " Na ") != NULL);
ASSERT_TRUE(::strstr(dump_str, " O(0) ") != NULL);
ASSERT_TRUE(::strstr(dump_str, "-gammas") != NULL);
ASSERT_TRUE(::strstr(dump_str, "USE mix none") != NULL);
ASSERT_TRUE(::strstr(dump_str, "USE reaction none") != NULL);
ASSERT_TRUE(::strstr(dump_str, "USE reaction_temperature none") != NULL);
ASSERT_TRUE(::strstr(dump_str, "USE reaction_pressure none") != NULL);
}
TEST(TestIPhreeqc, TestGetDumpStringLineCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
obj.SetDumpStringOn(true);
ASSERT_EQ(true, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(35, obj.GetDumpStringLineCount());
}
TEST(TestIPhreeqc, TestGetDumpStringLine)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
obj.SetDumpStringOn(true);
ASSERT_EQ(true, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(35, obj.GetDumpStringLineCount());
int line = 0;
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("SOLUTION_RAW"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-temp"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-pressure"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-potential"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-total_h"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-total_o"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-cb"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-density"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscosity"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscos_0"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-totals"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" C(4) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Ca "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" H(0) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Na "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-pH"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-pe"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-mu"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-ah2o"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-mass_water"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-soln_vol"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-total_alkalinity"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-activities"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" C(-4) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" C(4) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Ca "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" E "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" H(0) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Na "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" O(0) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-gammas"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("USE mix none"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("USE reaction none"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("USE reaction_temperature none"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("USE reaction_pressure none"));
// remaining lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(line++)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(-3)));
ASSERT_EQ(std::string(""), std::string(obj.GetDumpStringLine(-4)));
}
TEST(TestIPhreeqc, TestGetComponentCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// run
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ((size_t)3, obj.GetComponentCount());
}
TEST(TestIPhreeqc, TestGetComponent)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// run
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ((size_t)3, obj.GetComponentCount());
ASSERT_EQ(std::string(""), std::string(obj.GetComponent(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetComponent(-1)));
ASSERT_EQ(std::string("C"), std::string(obj.GetComponent(0)));
ASSERT_EQ(std::string("Ca"), std::string(obj.GetComponent(1)));
ASSERT_EQ(std::string("Na"), std::string(obj.GetComponent(2)));
ASSERT_EQ(std::string(""), std::string(obj.GetComponent(3)));
ASSERT_EQ(std::string(""), std::string(obj.GetComponent(4)));
ASSERT_EQ(std::string(""), std::string(obj.GetComponent(5)));
}
TEST(TestIPhreeqc, TestListComponents)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// run
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
std::list< std::string > comps = obj.ListComponents();
ASSERT_EQ((size_t)3, comps.size());
std::list< std::string >::iterator it = comps.begin();
ASSERT_EQ(std::string("C"), std::string((*it++)));
ASSERT_EQ(std::string("Ca"), std::string((*it++)));
ASSERT_EQ(std::string("Na"), std::string((*it++)));
}
TEST(TestIPhreeqc, TestSetDumpFileName)
{
char DUMP_FILENAME[80];
snprintf(DUMP_FILENAME, sizeof(DUMP_FILENAME), "dump.%06d.out", ::rand());
if (::FileExists(DUMP_FILENAME))
{
::DeleteFile(DUMP_FILENAME);
}
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(true);
obj.SetDumpFileName(DUMP_FILENAME);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(DUMP_FILENAME));
std::string lines[35];
std::ifstream ifs(DUMP_FILENAME);
size_t i = 0;
while (i < sizeof(lines) / sizeof(lines[0]) && std::getline(ifs, lines[i]))
{
++i;
}
ifs.close();
int line = 0;
EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW"));
EXPECT_THAT(lines[line++], HasSubstr("-temp"));
EXPECT_THAT(lines[line++], HasSubstr("-pressure"));
EXPECT_THAT(lines[line++], HasSubstr("-potential"));
EXPECT_THAT(lines[line++], HasSubstr("-total_h"));
EXPECT_THAT(lines[line++], HasSubstr("-total_o"));
EXPECT_THAT(lines[line++], HasSubstr("-cb"));
EXPECT_THAT(lines[line++], HasSubstr("-density"));
EXPECT_THAT(lines[line++], HasSubstr("-viscosity"));
EXPECT_THAT(lines[line++], HasSubstr("-viscos_0"));
EXPECT_THAT(lines[line++], HasSubstr("-totals"));
EXPECT_THAT(lines[line++], HasSubstr(" C(4) "));
EXPECT_THAT(lines[line++], HasSubstr(" Ca "));
EXPECT_THAT(lines[line++], HasSubstr(" H(0) "));
EXPECT_THAT(lines[line++], HasSubstr(" Na "));
EXPECT_THAT(lines[line++], HasSubstr("-pH"));
EXPECT_THAT(lines[line++], HasSubstr("-pe"));
EXPECT_THAT(lines[line++], HasSubstr("-mu"));
EXPECT_THAT(lines[line++], HasSubstr("-ah2o"));
EXPECT_THAT(lines[line++], HasSubstr("-mass_water"));
EXPECT_THAT(lines[line++], HasSubstr("-soln_vol"));
EXPECT_THAT(lines[line++], HasSubstr("-total_alkalinity"));
EXPECT_THAT(lines[line++], HasSubstr("-activities"));
EXPECT_THAT(lines[line++], HasSubstr(" C(-4) "));
EXPECT_THAT(lines[line++], HasSubstr(" C(4) "));
EXPECT_THAT(lines[line++], HasSubstr(" Ca "));
EXPECT_THAT(lines[line++], HasSubstr(" E "));
EXPECT_THAT(lines[line++], HasSubstr(" H(0) "));
EXPECT_THAT(lines[line++], HasSubstr(" Na "));
EXPECT_THAT(lines[line++], HasSubstr(" O(0) "));
EXPECT_THAT(lines[line++], HasSubstr("-gammas"));
EXPECT_THAT(lines[line++], HasSubstr("USE mix none"));
EXPECT_THAT(lines[line++], HasSubstr("USE reaction none"));
EXPECT_THAT(lines[line++], HasSubstr("USE reaction_temperature none"));
EXPECT_THAT(lines[line++], HasSubstr("USE reaction_pressure none"));
if (::FileExists(DUMP_FILENAME))
{
::DeleteFile(DUMP_FILENAME);
}
}
TEST(TestIPhreeqc, TestSetOutputFileName)
{
char OUTPUT_FILENAME[80];
snprintf(OUTPUT_FILENAME, sizeof(OUTPUT_FILENAME), "output.%06d.out", ::rand());
if (::FileExists(OUTPUT_FILENAME))
{
::DeleteFile(OUTPUT_FILENAME);
}
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.old"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
obj.SetOutputFileOn(true);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
obj.SetOutputFileName(OUTPUT_FILENAME);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(OUTPUT_FILENAME));
std::string lines[200];
std::ifstream ifs(OUTPUT_FILENAME);
size_t i = 0;
while (i < sizeof(lines) / sizeof(lines[0]) && std::getline(ifs, lines[i]))
{
++i;
}
#ifndef TESTING
ASSERT_EQ((size_t)100, i);
#else
ASSERT_EQ((size_t)96, i);
#endif
int line = 0;
// it would be better to use:
// ASSERT_THAT(lines[line++], StartsWith("------------------------------------"));
// but seems to not work when BUILD_SHARED_LIBS is set gtest 1.8.1
// see aa178fd6fac2d1c0a867385538071031e2ddedde of gtest branch
//
EXPECT_THAT(lines[line++], HasSubstr("------------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr("Reading input data for simulation 1."));
EXPECT_THAT(lines[line++], HasSubstr("------------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" SOLUTION 1"));
EXPECT_THAT(lines[line++], HasSubstr(" C 1"));
EXPECT_THAT(lines[line++], HasSubstr(" Ca 1"));
EXPECT_THAT(lines[line++], HasSubstr(" Na 1"));
EXPECT_THAT(lines[line++], HasSubstr(" DUMP"));
EXPECT_THAT(lines[line++], HasSubstr(" -solution 1"));
EXPECT_THAT(lines[line++], HasSubstr("-------------------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr("Beginning of initial solution calculations."));
EXPECT_THAT(lines[line++], HasSubstr("-------------------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("Initial solution 1. "));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("-----------------------------Solution composition--------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" Elements Molality Moles"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" C "));
EXPECT_THAT(lines[line++], HasSubstr(" Ca "));
EXPECT_THAT(lines[line++], HasSubstr(" Na "));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("----------------------------Description of solution------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" pH = "));
EXPECT_THAT(lines[line++], HasSubstr(" pe = "));
EXPECT_THAT(lines[line++], HasSubstr(" Activity of water = "));
EXPECT_THAT(lines[line++], HasSubstr(" Ionic strength (mol/kgw) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Mass of water (kg) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Total alkalinity (eq/kg) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Total CO2 (mol/kg) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Temperature (°C) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Electrical balance (eq) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Percent error, 100*(Cat-|An|)/(Cat+|An|) = "));
EXPECT_THAT(lines[line++], HasSubstr(" Iterations = "));
EXPECT_THAT(lines[line++], HasSubstr(" Total H = "));
EXPECT_THAT(lines[line++], HasSubstr(" Total O = "));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("----------------------------Distribution of species----------------------------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" Log Log Log mole V"));
EXPECT_THAT(lines[line++], HasSubstr(" Species Molality Activity Molality Activity Gamma cm³/mol"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" OH- "));
EXPECT_THAT(lines[line++], HasSubstr(" H+ "));
EXPECT_THAT(lines[line++], HasSubstr(" H2O "));
EXPECT_THAT(lines[line++], HasSubstr("C(-4) "));
EXPECT_THAT(lines[line++], HasSubstr(" CH4 "));
EXPECT_THAT(lines[line++], HasSubstr("C(4) "));
EXPECT_THAT(lines[line++], HasSubstr(" HCO3- "));
EXPECT_THAT(lines[line++], HasSubstr(" CO2 "));
EXPECT_THAT(lines[line++], HasSubstr(" CaHCO3+ "));
EXPECT_THAT(lines[line++], HasSubstr(" CaCO3 "));
EXPECT_THAT(lines[line++], HasSubstr(" CO3-2 "));
EXPECT_THAT(lines[line++], HasSubstr(" NaHCO3 "));
EXPECT_THAT(lines[line++], HasSubstr(" NaCO3- "));
EXPECT_THAT(lines[line++], HasSubstr("Ca "));
EXPECT_THAT(lines[line++], HasSubstr(" Ca+2 "));
EXPECT_THAT(lines[line++], HasSubstr(" CaHCO3+ "));
EXPECT_THAT(lines[line++], HasSubstr(" CaCO3 "));
EXPECT_THAT(lines[line++], HasSubstr(" CaOH+ "));
EXPECT_THAT(lines[line++], HasSubstr("H(0) "));
EXPECT_THAT(lines[line++], HasSubstr(" H2 "));
EXPECT_THAT(lines[line++], HasSubstr("Na "));
EXPECT_THAT(lines[line++], HasSubstr(" Na+ "));
EXPECT_THAT(lines[line++], HasSubstr(" NaHCO3 "));
EXPECT_THAT(lines[line++], HasSubstr(" NaCO3- "));
EXPECT_THAT(lines[line++], HasSubstr(" NaOH "));
EXPECT_THAT(lines[line++], HasSubstr("O(0) "));
EXPECT_THAT(lines[line++], HasSubstr(" O2 "));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("------------------------------Saturation indices-------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" Phase SI** log IAP log K(298 K, 1 atm)"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(" Aragonite"));
EXPECT_THAT(lines[line++], HasSubstr(" Calcite"));
EXPECT_THAT(lines[line++], HasSubstr(" CH4(g)"));
EXPECT_THAT(lines[line++], HasSubstr(" CO2(g)"));
EXPECT_THAT(lines[line++], HasSubstr(" H2(g)"));
EXPECT_THAT(lines[line++], HasSubstr(" H2O(g)"));
EXPECT_THAT(lines[line++], HasSubstr(" O2(g)"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm."));
EXPECT_THAT(lines[line++], HasSubstr(" For ideal gases, phi = 1."));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("------------------"));
EXPECT_THAT(lines[line++], HasSubstr("End of simulation."));
EXPECT_THAT(lines[line++], HasSubstr("------------------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr("------------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr("Reading input data for simulation 2."));
EXPECT_THAT(lines[line++], HasSubstr("------------------------------------"));
EXPECT_THAT(lines[line++], HasSubstr(""));
#ifndef TESTING
EXPECT_THAT(lines[line++], HasSubstr("----------------"));
EXPECT_THAT(lines[line++], HasSubstr("End of Run after "));
EXPECT_THAT(lines[line++], HasSubstr("----------------"));
#endif
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(""));
EXPECT_THAT(lines[line++], HasSubstr(""));
if (::FileExists(OUTPUT_FILENAME))
{
::DeleteFile(OUTPUT_FILENAME);
}
}
TEST(TestIPhreeqc, TestOutputStringOnOff)
{
IPhreeqc obj;
ASSERT_EQ(false, obj.GetOutputStringOn());
obj.SetOutputStringOn(true);
ASSERT_EQ(true, obj.GetOutputStringOn());
obj.SetOutputStringOn(false);
ASSERT_EQ(false, obj.GetOutputStringOn());
}
TEST(TestIPhreeqc, TestGetOutputString)
{
char OUTPUT_FILENAME[80];
snprintf(OUTPUT_FILENAME, sizeof(OUTPUT_FILENAME), "output.%06d.out", ::rand());
if (::FileExists(OUTPUT_FILENAME))
{
::DeleteFile(OUTPUT_FILENAME);
}
ASSERT_EQ(false, ::FileExists(OUTPUT_FILENAME));
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
obj.SetOutputFileOn(true);
obj.SetOutputStringOn(true);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
obj.SetOutputFileName(OUTPUT_FILENAME);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(OUTPUT_FILENAME));
{
std::ifstream ifs(OUTPUT_FILENAME);
std::string fline((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
std::string sline(obj.GetOutputString());
ASSERT_TRUE(sline.size() > 0);
ASSERT_EQ(fline, sline);
}
if (::FileExists(OUTPUT_FILENAME))
{
::DeleteFile(OUTPUT_FILENAME);
}
}
TEST(TestIPhreeqc, TestGetOutputStringLineCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.GetOutputStringLineCount());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.old"));
ASSERT_EQ(0, obj.GetOutputStringLineCount());
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
obj.SetOutputStringOn(false);
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetOutputStringLineCount());
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
obj.SetOutputStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
#ifndef TESTING
ASSERT_EQ(100, obj.GetOutputStringLineCount());
#else
ASSERT_EQ(96, obj.GetOutputStringLineCount());
#endif
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
obj.SetOutputStringOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetOutputStringLineCount());
}
TEST(TestIPhreeqc, TestGetOutputStringLine)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.GetOutputStringLineCount());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.old"));
ASSERT_EQ(0, obj.GetOutputStringLineCount());
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// run
obj.SetOutputStringOn(false);
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetOutputStringLineCount());
int line = 0;
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-3)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-4)));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
obj.SetOutputStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
#ifndef TESTING
ASSERT_EQ(100, obj.GetOutputStringLineCount());
#else
ASSERT_EQ(96, obj.GetOutputStringLineCount());
#endif
ASSERT_EQ(std::string("------------------------------------"), std::string(obj.GetOutputStringLine(0)));
ASSERT_EQ(std::string("Reading input data for simulation 1."), std::string(obj.GetOutputStringLine(1)));
ASSERT_EQ(std::string("------------------------------------"), std::string(obj.GetOutputStringLine(2)));
ASSERT_EQ(std::string("-----------------------------Solution composition------------------------------"), std::string(obj.GetOutputStringLine(16)));
ASSERT_EQ(std::string("----------------------------Description of solution----------------------------"), std::string(obj.GetOutputStringLine(24)));
ASSERT_EQ(std::string("----------------------------Distribution of species----------------------------"), std::string(obj.GetOutputStringLine(40)));
ASSERT_EQ(std::string("------------------------------Saturation indices-------------------------------"), std::string(obj.GetOutputStringLine(73)));
#ifndef TESTING
ASSERT_EQ(std::string("End of Run"), std::string(obj.GetOutputStringLine(97)).substr(0, 10));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(100)));
#else
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(96)));
#endif
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
obj.SetOutputStringOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetOutputStringLineCount());
line = 0;
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(line++)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-3)));
ASSERT_EQ(std::string(""), std::string(obj.GetOutputStringLine(-4)));
}
TEST(TestIPhreeqc, TestSetLogFileName)
{
char LOG_FILENAME[80];
snprintf(LOG_FILENAME, sizeof(LOG_FILENAME), "log.%06d.out", ::rand());
if (::FileExists(LOG_FILENAME))
{
::DeleteFile(LOG_FILENAME);
}
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
// run
obj.SetLogFileOn(true);
obj.SetErrorFileOn(false);
obj.SetOutputFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
obj.SetLogFileName(LOG_FILENAME);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(LOG_FILENAME));
std::string lines[33];
std::ifstream ifs(LOG_FILENAME);
size_t i = 0;
while (i < sizeof(lines) / sizeof(lines[0]) && std::getline(ifs, lines[i]))
{
++i;
}
#ifndef TESTING
ASSERT_EQ((size_t)25, i);
#else
ASSERT_EQ((size_t)21, i);
#endif
int line = 0;
ASSERT_EQ(std::string("-------------------------------------------"), lines[line++]);
ASSERT_EQ(std::string("Beginning of initial solution calculations."), lines[line++]);
ASSERT_EQ(std::string("-------------------------------------------"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("Initial solution 1. "), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("Iterations in revise_guesses: 2"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]);
ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("------------------"), lines[line++]);
ASSERT_EQ(std::string("End of simulation."), lines[line++]);
ASSERT_EQ(std::string("------------------"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("------------------------------------"), lines[line++]);
ASSERT_EQ(std::string("Reading input data for simulation 2."), lines[line++]);
ASSERT_EQ(std::string("------------------------------------"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]);
#ifndef TESTING
line++;
ASSERT_EQ(std::string("End of Run"), lines[line++].substr(0, 10));
line++;
#endif
ASSERT_EQ(std::string(""), lines[line++]);
if (::FileExists(LOG_FILENAME))
{
::DeleteFile(LOG_FILENAME);
}
}
TEST(TestIPhreeqc, TestLogStringOnOff)
{
IPhreeqc obj;
ASSERT_EQ(false, obj.GetLogStringOn());
obj.SetLogStringOn(true);
ASSERT_EQ(true, obj.GetLogStringOn());
obj.SetLogStringOn(false);
ASSERT_EQ(false, obj.GetLogStringOn());
}
TEST(TestIPhreeqc, TestGetLogString)
{
char LOG_FILENAME[80];
snprintf(LOG_FILENAME, sizeof(LOG_FILENAME), "log.%06d.out", ::rand());
if (::FileExists(LOG_FILENAME))
{
::DeleteFile(LOG_FILENAME);
}
ASSERT_EQ(false, ::FileExists(LOG_FILENAME));
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
// run
obj.SetLogFileOn(true);
obj.SetLogStringOn(true);
obj.SetDumpFileOn(false);
obj.SetDumpStringOn(false);
obj.SetErrorFileOn(false);
obj.SetOutputFileOn(false);
obj.SetOutputStringOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetLogFileName(LOG_FILENAME);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(LOG_FILENAME));
{
std::ifstream ifs(LOG_FILENAME);
std::string fline((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
std::string sline(obj.GetLogString());
ASSERT_TRUE(sline.size() > 0);
ASSERT_EQ(fline, sline);
}
if (::FileExists(LOG_FILENAME))
{
::DeleteFile(LOG_FILENAME);
}
}
TEST(TestIPhreeqc, TestGetLogStringLineCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.GetLogStringLineCount());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(0, obj.GetLogStringLineCount());
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
// run
obj.SetLogStringOn(false);
obj.SetLogFileOn(false);
obj.SetErrorFileOn(false);
obj.SetOutputFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetLogStringLineCount());
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
obj.SetLogStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
#ifndef TESTING
ASSERT_EQ(29, obj.GetLogStringLineCount());
#else
ASSERT_EQ(25, obj.GetLogStringLineCount());
#endif
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
obj.SetLogStringOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetLogStringLineCount());
}
TEST(TestIPhreeqc, TestGetLogStringLine)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.GetLogStringLineCount());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(0, obj.GetLogStringLineCount());
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
// run
obj.SetOutputStringOn(false);
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetLogStringLineCount());
int line = 0;
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-3)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-4)));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
obj.SetLogStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
#ifndef TESTING
ASSERT_EQ(29, obj.GetLogStringLineCount());
#else
ASSERT_EQ(25, obj.GetLogStringLineCount());
#endif
line = 0;
ASSERT_EQ(std::string("------------------------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Reading input data for simulation 1."), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("------------------------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("-------------------------------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Beginning of initial solution calculations."), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("-------------------------------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Initial solution 1. "), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Iterations in revise_guesses: 2"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Number of iterations: 8"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("End of simulation."), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("------------------------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Reading input data for simulation 2."), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("------------------------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
#ifndef TESTING
ASSERT_EQ(std::string("----------"), std::string(obj.GetLogStringLine(line++)).substr(0, 10));
ASSERT_EQ(std::string("End of Run"), std::string(obj.GetLogStringLine(line++)).substr(0, 10));
ASSERT_EQ(std::string("----------"), std::string(obj.GetLogStringLine(line++)).substr(0, 10));
#endif
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
// add solution block
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
// add dump block
ASSERT_EQ(VR_OK, ::DUMP(obj));
// add knobs
ASSERT_EQ(VR_OK, obj.AccumulateLine("KNOBS"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("\t-logfile TRUE"));
obj.SetLogStringOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetLogStringLineCount());
line = 0;
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-3)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(-4)));
}
TEST(TestIPhreeqc, TestSetErrorFileName)
{
char ERR_FILENAME[80];
snprintf(ERR_FILENAME, sizeof(ERR_FILENAME), "error.%s.out", "TestIPhreeqc-TestSetErrorFileName");
if (::FileExists(ERR_FILENAME))
{
::DeleteFile(ERR_FILENAME);
}
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 7"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" H+ = H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+ -10 HCl 10"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
// run
obj.SetErrorFileOn(true);
obj.SetLogFileOn(false);
obj.SetOutputFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
obj.SetErrorFileName(ERR_FILENAME);
ASSERT_EQ(1, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(ERR_FILENAME));
std::string lines[100];
{
std::ifstream ifs(ERR_FILENAME);
size_t i = 0;
while (i < sizeof(lines) / sizeof(lines[0]) && std::getline(ifs, lines[i % 100]))
{
++i;
}
ASSERT_EQ((size_t)90, i);
}
ASSERT_EQ(std::string("WARNING: Maximum iterations exceeded, 100"), lines[0]);
ASSERT_EQ(std::string("WARNING: Numerical method failed with this set of convergence parameters."), lines[2]);
ASSERT_EQ(std::string("ERROR: Numerical method failed on all combinations of convergence parameters, cell/soln/mix 1"), lines[88]);
ASSERT_EQ(std::string("Stopping."), lines[89]);
if (::FileExists(ERR_FILENAME))
{
::DeleteFile(ERR_FILENAME);
}
}
TEST(TestIPhreeqc, TestErrorStringOnOff)
{
IPhreeqc obj;
ASSERT_EQ(true, obj.GetErrorStringOn());
obj.SetErrorStringOn(false);
ASSERT_EQ(false, obj.GetErrorStringOn());
obj.SetErrorStringOn(true);
ASSERT_EQ(true, obj.GetErrorStringOn());
obj.SetErrorStringOn(false);
ASSERT_EQ(false, obj.GetErrorStringOn());
}
TEST(TestIPhreeqc, TestGetErrorString)
{
char ERR_FILENAME[80];
snprintf(ERR_FILENAME, sizeof(ERR_FILENAME), "error.%06d.out", ::rand());
if (::FileExists(ERR_FILENAME))
{
::DeleteFile(ERR_FILENAME);
}
ASSERT_EQ(false, ::FileExists(ERR_FILENAME));
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 7"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" H+ = H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+ -10 HCl 10"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
// run
obj.SetErrorFileOn(true);
obj.SetErrorStringOn(true);
obj.SetDumpFileOn(false);
obj.SetDumpStringOn(false);
obj.SetLogFileOn(false);
obj.SetOutputFileOn(false);
obj.SetOutputStringOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetErrorFileName(ERR_FILENAME);
ASSERT_EQ(std::string(ERR_FILENAME), std::string(obj.GetErrorFileName()));
ASSERT_EQ(1, obj.RunAccumulated());
ASSERT_EQ(std::string(ERR_FILENAME), std::string(obj.GetErrorFileName()));
ASSERT_EQ(true, ::FileExists(ERR_FILENAME));
{
std::string fline("ERROR: Numerical method failed on all combinations of convergence parameters, cell/soln/mix 1\n");
std::string sline(obj.GetErrorString());
ASSERT_TRUE(sline.size() > 0);
ASSERT_EQ(fline, sline);
}
if (::FileExists(ERR_FILENAME))
{
::DeleteFile(ERR_FILENAME);
}
}
TEST(TestIPhreeqc, TestGetErrorStringLineCount)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.GetErrorStringLineCount());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(0, obj.GetErrorStringLineCount());
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 7"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" H+ = H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+ -10 HCl 10"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
ASSERT_EQ(true, obj.GetErrorStringOn());
ASSERT_EQ(1, obj.RunAccumulated());
ASSERT_EQ(1, obj.GetErrorStringLineCount());
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 7"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" H+ = H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+ -10 HCl 10"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
obj.SetErrorStringOn(true);
ASSERT_EQ(1, obj.RunAccumulated());
ASSERT_EQ(1, obj.GetErrorStringLineCount());
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 7"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" H+ = H+"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fix_H+ -10 HCl 10"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
obj.SetErrorStringOn(false);
ASSERT_EQ(1, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetErrorStringLineCount());
}
TEST(TestIPhreeqc, TestSetSelectedOutputFileName)
{
char SELOUT_FILENAME[80];
snprintf(SELOUT_FILENAME, sizeof(SELOUT_FILENAME), "selected_output.%06d.out", ::rand());
if (::FileExists(SELOUT_FILENAME))
{
::DeleteFile(SELOUT_FILENAME);
}
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
int max = 6;
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, ::EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, ::USER_PUNCH(obj, "Ca", max));
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
obj.SetSelectedOutputFileOn(true);
obj.SetSelectedOutputFileName(SELOUT_FILENAME);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(true, ::FileExists(SELOUT_FILENAME));
/*
EXPECTED selected.out:
sim state soln dist_x time step pH pe C Ca Na m_CO3-2 m_CaOH+ m_NaCO3- la_CO3-2 la_CaOH+ la_NaCO3- Calcite d_Calcite si_CO2(g) si_Siderite pressure total mol volume g_CO2(g) g_N2(g) k_Albite dk_Albite k_Pyrite dk_Pyrite s_CaSO4 s_SrSO4 1.name 1.type 1.moles 2.name 2.type 2.moles 3.name 3.type 3.moles 4.name 4.type 4.moles 5.name 5.type 5.moles 6.name 6.type 6.moles
1 i_soln 1 -99 -99 -99 7 4 1.0000e-003 1.0000e-003 1.0000e-003 4.2975e-007 1.1819e-009 1.1881e-009 -6.4686e+000 -8.9530e+000 -8.9507e+000 0.0000e+000 0.0000e+000 -2.2870 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 Ca+2 aq 9.9178e-004 CaHCO3+ aq 7.5980e-006 CaCO3 aq 6.2155e-007 CaOH+ aq 1.1819e-009
1 react 1 -99 0 1 7.86135 10.18 1.1556e-003 1.1556e-003 1.0000e-003 4.2718e-006 9.7385e-009 1.1620e-008 -5.4781e+000 -8.0388e+000 -7.9621e+000 9.8444e-003 -1.5555e-004 -3.0192 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 calcite equi 9.8444e-003 Ca+2 aq 1.1371e-003 CaHCO3+ aq 1.1598e-005 CaCO3 aq 6.8668e-006 CaOH+ aq 9.7385e-009
*/
if (::FileExists(SELOUT_FILENAME))
{
::DeleteFile(SELOUT_FILENAME);
}
}
TEST(TestIPhreeqc, TestSelectedOutputStringOnOff)
{
IPhreeqc obj;
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
obj.SetSelectedOutputFileOn(true);
ASSERT_EQ(true, obj.GetSelectedOutputFileOn());
obj.SetSelectedOutputFileOn(false);
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
}
TEST(TestIPhreeqc, TestGetSelectedOutputString)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
int max = 6;
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, ::EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, ::USER_PUNCH(obj, "Ca", max));
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
obj.SetSelectedOutputStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
std::string sline(obj.GetSelectedOutputString());
EXPECT_THAT(sline.c_str(), HasSubstr("sim\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("state\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("soln\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("dist_x\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("time\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("step\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("pH\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("pe\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("C\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("Ca\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("Na\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("m_CO3-2\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("m_CaOH+\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("m_NaCO3-\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("la_CO3-2\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("la_CaOH+\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("la_NaCO3-\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("Calcite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("d_Calcite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("si_CO2(g)\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("si_Siderite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("pressure\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("total mol\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("volume\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("g_CO2(g)\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("g_N2(g)\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("k_Albite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("dk_Albite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("k_Pyrite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("dk_Pyrite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("s_CaSO4\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("s_SrSO4\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("1.name\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("1.type\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("1.moles\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("2.name\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("2.type\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("2.moles\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("3.name\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("3.type\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("3.moles\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("4.name\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("4.type\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("4.moles\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("5.name\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("5.type\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("5.moles\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("6.name\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("6.type\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("6.moles\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("\n"));
EXPECT_THAT(sline.c_str(), HasSubstr("i_soln\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("react\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("Ca+2\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("aq\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("CaHCO3+\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("CaCO3\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("CaOH+\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("Calcite\t"));
EXPECT_THAT(sline.c_str(), HasSubstr("equi\t"));
}
TEST(TestIPhreeqc, TestGetSelectedOutputStringLineCount)
{
IPhreeqc obj;
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
int max = 6;
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, ::EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, ::USER_PUNCH(obj, "Ca", max));
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
ASSERT_EQ(false, obj.GetSelectedOutputStringOn());
obj.SetSelectedOutputStringOn(true);
ASSERT_EQ(true, obj.GetSelectedOutputStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(3, obj.GetSelectedOutputStringLineCount());
}
TEST(TestIPhreeqc, TestGetSelectedOutputStringLineCountMultipleRuns)
{
IPhreeqc obj;
int retval = 0;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
ASSERT_EQ(false, obj.GetSelectedOutputStringOn());
obj.SetSelectedOutputStringOn(true);
ASSERT_EQ(true, obj.GetSelectedOutputStringOn());
retval = obj.RunString(R"(
SOLUTION 1
C 1
Ca 1
Na 1
EQUILIBRIUM_PHASES
calcite 0 0.01
SELECTED_OUTPUT
-totals C Ca Na
)");
ASSERT_EQ(0, retval);
ASSERT_EQ(3, obj.GetSelectedOutputStringLineCount()); // header + i_soln + react
retval = obj.RunString(R"(
SOLUTION 1
C 2
Ca 2
Na 2
)");
ASSERT_EQ(0, retval);
ASSERT_EQ(2, obj.GetSelectedOutputStringLineCount()); // header + i_soln
}
TEST(TestIPhreeqc, TestSelectedOutputFileMultipleRuns)
{
FileTest selout("TestSelectedOutputFileMultipleRuns.sel");
ASSERT_TRUE(selout.RemoveExisting());
IPhreeqc obj;
int retval = 0;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
obj.SetSelectedOutputFileOn(true);
ASSERT_EQ(true, obj.GetSelectedOutputFileOn());
retval = obj.RunString(R"(
SOLUTION 1
C 1
Ca 1
Na 1
EQUILIBRIUM_PHASES
calcite 0 0.01
SELECTED_OUTPUT
-file TestSelectedOutputFileMultipleRuns.sel
-totals C Ca Na
)");
ASSERT_EQ(0, retval);
ASSERT_EQ(3, selout.LineCount()); // header + i_soln + react
retval = obj.RunString(R"(
SOLUTION 1
C 2
Ca 2
Na 2
)");
ASSERT_EQ(0, retval);
ASSERT_EQ(2, selout.LineCount()); // header + i_soln
}
TEST(TestIPhreeqc, TestGetSelectedOutputRowCountMultipleRuns)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
obj.RunString(R"(
SOLUTION 1
C 1
Ca 1
Na 1
EQUILIBRIUM_PHASES
calcite 0 0.01
SELECTED_OUTPUT
-totals C Ca Na
)");
ASSERT_EQ(3, obj.GetSelectedOutputRowCount()); // header + i_soln + react
obj.RunString(R"(
SOLUTION 1
C 2
Ca 2
Na 2
)");
ASSERT_EQ(2, obj.GetSelectedOutputRowCount()); // header + i_soln
}
TEST(TestIPhreeqc, TestGetSelectedOutputStringLine)
{
IPhreeqc obj;
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
int max = 6;
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, ::EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, ::USER_PUNCH(obj, "Ca", max));
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
ASSERT_EQ(false, obj.GetSelectedOutputStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(0, obj.GetSelectedOutputStringLineCount());
int line = 0;
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(line++)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-3)));
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, ::EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, ::USER_PUNCH(obj, "Ca", max));
ASSERT_EQ(false, obj.GetSelectedOutputStringOn());
obj.SetSelectedOutputStringOn(true);
ASSERT_EQ(true, obj.GetSelectedOutputStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(3, obj.GetSelectedOutputStringLineCount());
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "sim\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "state\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dist_x\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "time\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "step\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pH\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pe\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "C\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Ca\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Na\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_CO3-2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_CaOH+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_NaCO3-\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_CO3-2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_CaOH+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_NaCO3-\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "d_Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_CO2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_Siderite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pressure\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "total mol\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "volume\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "g_CO2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "g_N2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "k_Albite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dk_Albite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "k_Pyrite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dk_Pyrite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "s_CaSO4\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "s_SrSO4\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "1.name\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "1.type\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "1.moles\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "2.name\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "2.type\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "2.moles\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "3.name\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "3.type\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "3.moles\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "4.name\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "4.type\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "4.moles\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "5.name\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "5.type\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "5.moles\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "6.name\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "6.type\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "6.moles\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "i_soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "Ca+2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "aq\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "CaHCO3+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "CaCO3\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "CaOH+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "react\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "equi\t") != NULL);
// after obj.GetSelectedOutputStringLineCount() should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(obj.GetSelectedOutputStringLineCount())));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(obj.GetSelectedOutputStringLineCount() + 1)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(obj.GetSelectedOutputStringLineCount() + 2)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-3)));
}
TEST(TestIPhreeqc, TestGetSelectedOutputStringLineNotEnoughHeadings)
{
IPhreeqc obj;
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(VR_OK, ::SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, ::EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, ::USER_PUNCH_NEH(obj));
ASSERT_EQ(false, obj.GetOutputFileOn());
ASSERT_EQ(false, obj.GetErrorFileOn());
ASSERT_EQ(false, obj.GetLogFileOn());
ASSERT_EQ(false, obj.GetSelectedOutputFileOn());
ASSERT_EQ(false, obj.GetDumpFileOn());
ASSERT_EQ(false, obj.GetDumpStringOn());
ASSERT_EQ(false, obj.GetSelectedOutputStringOn() != 0);
obj.SetSelectedOutputStringOn(true);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(3, obj.GetSelectedOutputStringLineCount());
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "sim\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "state\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dist_x\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "time\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "step\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pH\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pe\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "C\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Ca\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Na\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_CO3-2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_CaOH+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_NaCO3-\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_CO3-2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_CaOH+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_NaCO3-\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "d_Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_CO2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_Siderite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pressure\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "total mol\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "volume\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "g_CO2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "g_N2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "k_Albite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dk_Albite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "k_Pyrite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dk_Pyrite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "s_CaSO4\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "s_SrSO4\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "head0\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "head1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "head2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "i_soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "have0\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "have1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "have2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "missing0\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "missing2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "missing2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "react\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "have0\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "have1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "have2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "missing0\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "missing2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "missing2\t") != NULL);
// after obj.GetSelectedOutputStringLineCount() should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(obj.GetSelectedOutputStringLineCount())));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(obj.GetSelectedOutputStringLineCount() + 1)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(obj.GetSelectedOutputStringLineCount() + 2)));
// negative lines should be empty
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-1)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-2)));
ASSERT_EQ(std::string(""), std::string(obj.GetSelectedOutputStringLine(-3)));
}
TEST(TestIPhreeqc, TestLongUser_Punch)
{
// stream tests
std::ostringstream oss;
PHRQ_io::fpunchf_helper(&oss, "%2046.2046s", "TEST");
ASSERT_EQ((size_t)2046, oss.str().size());
std::string s0(oss.str());
ASSERT_EQ(std::string("TEST"), trim(s0));
oss.clear(); oss.seekp(0);
PHRQ_io::fpunchf_helper(&oss, "%2047.2047s", "TEST");
ASSERT_EQ((size_t)2047, oss.str().size());
std::string s1(oss.str());
ASSERT_EQ(std::string("TEST"), trim(s1));
oss.clear(); oss.seekp(0);
PHRQ_io::fpunchf_helper(&oss, "%2048.2048s", "TEST");
ASSERT_EQ((size_t)2048, oss.str().size());
std::string s2(oss.str());
ASSERT_EQ(std::string("TEST"), trim(s2));
oss.clear(); oss.seekp(0);
PHRQ_io::fpunchf_helper(&oss, "%2049.2049s", "TEST");
ASSERT_EQ((size_t)2049, oss.str().size());
std::string s3(oss.str());
ASSERT_EQ(std::string("TEST"), trim(s3));
oss.clear(); oss.seekp(0);
PHRQ_io::fpunchf_helper(&oss, "%2050.2050s", "TEST");
ASSERT_EQ((size_t)2050, oss.str().size());
std::string s4(oss.str());
ASSERT_EQ(std::string("TEST"), trim(s4));
// string tests
std::string str;
PHRQ_io::fpunchf_helper(&str, "%2046.2046s", "TEST");
ASSERT_EQ((size_t)2046, str.size());
ASSERT_EQ(std::string("TEST"), trim(str));
str.clear();
PHRQ_io::fpunchf_helper(&str, "%2047.2047s", "TEST");
ASSERT_EQ((size_t)2047, str.size());
ASSERT_EQ(std::string("TEST"), trim(str));
str.clear();
PHRQ_io::fpunchf_helper(&str, "%2048.2048s", "TEST");
ASSERT_EQ((size_t)2048, str.size());
ASSERT_EQ(std::string("TEST"), trim(str));
str.clear();
PHRQ_io::fpunchf_helper(&str, "%2049.2049s", "TEST");
ASSERT_EQ((size_t)2049, str.size());
ASSERT_EQ(std::string("TEST"), trim(str));
str.clear();
PHRQ_io::fpunchf_helper(&str, "%2050.2050s", "TEST");
ASSERT_EQ((size_t)2050, str.size());
ASSERT_EQ(std::string("TEST"), trim(str));
const char input[] =
"PRINT\n"
" -selected_output t\n"
"SOLUTION\n"
"SELECTED_OUTPUT\n"
" -reset false\n"
"USER_PUNCH\n"
"1 REM 255 CHARACTER STRING\n"
"10 temp$ = \"XXXXX123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345\"\n"
"20 PUNCH temp$\n";
IPhreeqc obj;
obj.SetSelectedOutputFileOn(true);
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(0, obj.RunString(input));
}
TEST(TestIPhreeqc, TestBasicSURF)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SURFACE_MASTER_SPECIES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfa Surfa"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfb Surfb"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SURFACE_SPECIES"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfa = Surfa"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfb = Surfb"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfa + Zn+2 = SurfaZn+2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 5."));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfb + Zn+2 = SurfbZn+2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 6."));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfa + Cu+2 = SurfaCu+2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 4.5"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfb + Cu+2 = SurfbCu+2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" log_k 6.5"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" pH 8"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" units mol/kgw"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fe(3) 1e-2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Zn 1e-4"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Cu 1e-5"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Na 1e-1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Cl 1e-1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("EQUILIBRIUM_PHASES 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Fe(OH)3(a) 0 0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SELECTED_OUTPUT"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("USER_PUNCH"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" -headings Hfo-Zn Surfa-Zn Surfb-Zn Surfa-Cu Surfb-Cu"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("-start"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("10 PUNCH SURF(\"Zn\",\"Hfo\")"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("20 PUNCH SURF(\"Zn\",\"Surfa\")"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("30 PUNCH SURF(\"Zn\",\"Surfb\")"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("40 PUNCH SURF(\"Cu\",\"Surfa\")"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("50 PUNCH SURF(\"Cu\",\"Surfb\")"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("-end"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SURFACE 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Hfo_sOH Fe(OH)3(a) equilibrium_phase 0.005 53300"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Hfo_wOH Fe(OH)3(a) equilibrium_phase 0.2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfa 0.2 100. 2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine(" Surfb 0.1 100. 1"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
obj.SetOutputStringOn(true);
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpStringOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(13, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(3, obj.GetSelectedOutputRowCount());
CVar v;
const int offset = 8;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, offset + 0, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Hfo-Zn"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, offset + 1, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Surfa-Zn"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, offset + 2, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Surfb-Zn"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, offset + 3, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Surfa-Cu"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, offset + 4, &v));
ASSERT_EQ(TT_STRING, v.type);
ASSERT_EQ(std::string("Surfb-Cu"), std::string(v.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, offset + 0, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(0.0, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, offset + 1, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(0.0, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, offset + 2, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(0.0, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, offset + 3, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(0.0, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, offset + 4, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(0.0, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, offset + 0, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(6.3861e-005, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, offset + 1, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.7868e-005, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, offset + 2, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(1.8248e-005, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, offset + 3, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(4.6216e-009, v.dVal, ::pow(10., -FLT_DIG));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, offset + 4, &v));
ASSERT_EQ(TT_DOUBLE, v.type);
ASSERT_NEAR(4.7201e-008, v.dVal, ::pow(10., -FLT_DIG));
}
#include <time.h>
TEST(TestIPhreeqc, TestCErrorReporter)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("llnl.dat"));
int max = 6;
ASSERT_EQ(VR_OK, SOLUTION(obj, 1.0, 1.0, 1.0));
ASSERT_EQ(VR_OK, EQUILIBRIUM_PHASES(obj, "calcite", 0.0, 0.010));
ASSERT_EQ(VR_OK, USER_PUNCH(obj, "Ca", max));
obj.SetOutputFileOn(0);
obj.SetErrorFileOn(0);
obj.SetLogFileOn(0);
obj.SetSelectedOutputFileOn(0);
obj.SetDumpFileOn(0);
ASSERT_EQ(0, obj.RunAccumulated());
//clock_t t0 = clock();
int nrows = obj.GetSelectedOutputRowCount();
int ncols = obj.GetSelectedOutputColumnCount();
CVar var;
for (int c = 0; c < 4000; ++c)
{
for (int row = 0; row < nrows; ++row)
{
for (int col = 0; col < ncols; ++col)
{
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(row, col, &var));
}
}
}
//clock_t t = clock();
//printf("\ntime = %g\n", double(t - t0));
}
TEST(TestIPhreeqc, TestDelete)
{
const char input[] =
"SOLUTION 1 # definition of initial condition 1\n"
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
"END\n"
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
"-cell 1\n"
"END\n"
"# define other initial conditions and copy to another placeholder cell\n"
"\n"
"COPY cell 7405 1 # copy back from placeholder cell to domain cell 1\n"
"END\n"
"MIX 1 # mix according to initial moisture content\n"
" 1 0.25\n"
"END\n"
"RUN_CELLS\n"
"-cells 1\n"
"-start_time 0\n"
"-time_step 0\n"
"DELETE # remove mix reaction in subsequent runs\n"
"-mix 1\n"
"END\n"
"RUN_CELLS\n"
"-cells 1\n";
IPhreeqc obj;
char OUTPUT_FILE[80];
snprintf(OUTPUT_FILE, sizeof(OUTPUT_FILE), "phreeqc.%lu.out", (unsigned long)obj.GetId());
if (::FileExists(OUTPUT_FILE))
{
ASSERT_TRUE(::DeleteFile(OUTPUT_FILE));
}
ASSERT_EQ(false, ::FileExists(OUTPUT_FILE));
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetOutputFileOn(0);
obj.SetErrorFileOn(0);
obj.SetLogFileOn(0);
obj.SetSelectedOutputFileOn(0);
obj.SetDumpFileOn(0);
ASSERT_EQ(false, ::FileExists(OUTPUT_FILE));
ASSERT_EQ(0, obj.RunString(input));
ASSERT_EQ(false, ::FileExists(OUTPUT_FILE));
if (::FileExists(OUTPUT_FILE))
{
ASSERT_TRUE(::DeleteFile(OUTPUT_FILE));
}
}
TEST(TestIPhreeqc, TestRunFileMultiPunchOn)
{
FileTest set1("multi_punch_1.sel");
ASSERT_TRUE(set1.RemoveExisting());
FileTest set2("multi_punch_2.sel");
ASSERT_TRUE(set2.RemoveExisting());
FileTest set3("multi_punch_3.sel");
ASSERT_TRUE(set3.RemoveExisting());
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetCurrentSelectedOutputUserNumber(1);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(2);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(3);
obj.SetSelectedOutputFileOn(true);
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_TRUE(set1.VerifyExists());
ASSERT_TRUE(set2.VerifyExists());
ASSERT_TRUE(set3.VerifyExists());
}
TEST(TestIPhreeqc, TestRunFileMultiPunchOff)
{
FileTest set1("multi_punch_1.sel");
ASSERT_TRUE(set1.RemoveExisting());
FileTest set2("multi_punch_2.sel");
ASSERT_TRUE(set2.RemoveExisting());
FileTest set3("multi_punch_3.sel");
ASSERT_TRUE(set3.RemoveExisting());
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetOutputFileOn(false);
obj.SetErrorFileOn(false);
obj.SetLogFileOn(false);
obj.SetSelectedOutputFileOn(false);
obj.SetDumpFileOn(false);
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_TRUE(set1.VerifyMissing());
ASSERT_TRUE(set2.VerifyMissing());
ASSERT_TRUE(set3.VerifyMissing());
}
TEST(TestIPhreeqc, TestRunFileMultiPunchSet)
{
FileTest called("XXX.sel");
ASSERT_TRUE(called.RemoveExisting());
FileTest set1("multi_punch_1.sel");
ASSERT_TRUE(set1.RemoveExisting());
FileTest set2("multi_punch_2.sel");
ASSERT_TRUE(set2.RemoveExisting());
FileTest set3("multi_punch_3.sel");
ASSERT_TRUE(set3.RemoveExisting());
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetCurrentSelectedOutputUserNumber(1);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(2);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(3);
obj.SetSelectedOutputFileOn(true);
obj.SetSelectedOutputFileName(called.GetName().c_str());
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_TRUE(called.VerifyMissing());
ASSERT_TRUE(set1.VerifyExists());
ASSERT_TRUE(set2.VerifyExists());
ASSERT_TRUE(set3.VerifyExists());
}
TEST(TestIPhreeqc, TestRunFileMultiPunchNoSet)
{
IPhreeqc obj;
FileTest set("XXX.sel");
ASSERT_TRUE(set.RemoveExisting());
#if FIXME_PROTECTED
FileTest unset1(obj.sel_file_name(1));
ASSERT_TRUE(unset1.RemoveExisting());
FileTest unset2(obj.sel_file_name(2));
ASSERT_TRUE(unset2.RemoveExisting());
FileTest unset3(obj.sel_file_name(3));
ASSERT_TRUE(unset3.RemoveExisting());
#endif
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetCurrentSelectedOutputUserNumber(1);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(2);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(3);
obj.SetSelectedOutputFileOn(true);
obj.SetCurrentSelectedOutputUserNumber(1);
obj.SetSelectedOutputFileName(set.GetName().c_str());
ASSERT_EQ(0, obj.RunFile("multi_punch_no_set"));
ASSERT_TRUE(set.VerifyExists());
#if FIXME_PROTECTED
ASSERT_TRUE(!unset1.VerifyExists());
ASSERT_TRUE(unset2.VerifyExists());
ASSERT_TRUE(unset3.VerifyExists());
#endif
}
TEST(TestIPhreeqc, TestMultiPunchSelectedOutputStringOn)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.SetSelectedOutputStringOn(true);
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_EQ(6, obj.GetSelectedOutputStringLineCount());
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "sim\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "state\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dist_x\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "time\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "step\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pH\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pe\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "reaction\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "temp\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Alk\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "mu\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "mass_H2O\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "charge\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pct_err\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Na\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "Ca\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_Na+\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "m_HCO3-\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_Ca+2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "la_CO3-2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "CO2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "d_CO2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dolomite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "d_dolomite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_Halite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "pressure\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "total mol\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "volume\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "g_N2(g)\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "k_Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "dk_Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "s_Anhydrite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "s_Barite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "V_TOTAL_C\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), " 8\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), " 10\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(3), " 11\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(4), " 12\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(5), " 14\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(1), "react\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "react\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(3), "i_soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(4), "i_soln\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(5), "react\t") != NULL);
obj.SetCurrentSelectedOutputUserNumber(2);
ASSERT_EQ(9, obj.GetSelectedOutputStringLineCount());
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_Halite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(0), "si_Calcite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "Dummy1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(2), "Dummy2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(3), "Dummy1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(3), "Dummy2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(4), "Dummy1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(4), "Dummy2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(5), "Dummy1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(5), "Dummy2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Sum_resid\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Sum_Delta/U\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "MaxFracErr\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Soln_2\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Soln_2_min\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Soln_2_max\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Soln_3\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Soln_3_min\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Soln_3_max\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Halite\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(6), "Halite_max\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(8), "Dummy1\t") != NULL);
ASSERT_TRUE(::strstr(obj.GetSelectedOutputStringLine(8), "Dummy2\t") != NULL);
}
TEST(TestIPhreeqc, TestMultiPunchCSelectedOutput)
{
CVar var;
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.90a6449"));
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_EQ(6, obj.GetSelectedOutputRowCount());
ASSERT_EQ(35, obj.GetSelectedOutputColumnCount());
// headings
int ncol = 0;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("sim"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("state"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("soln"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("dist_x"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("time"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("step"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("pH"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("pe"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("reaction"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("temp(C)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Alk(eq/kgw)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("mu"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("mass_H2O"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("charge(eq)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("pct_err"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Na(mol/kgw)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Ca(mol/kgw)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("m_Na+(mol/kgw)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("m_HCO3-(mol/kgw)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("la_Ca+2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("la_CO3-2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("CO2(g)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("d_CO2(g)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("dolomite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("d_dolomite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("si_Halite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("pressure"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("total mol"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("volume"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("g_N2(g)"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("k_Calcite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("dk_Calcite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("s_Anhydrite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("s_Barite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("V_TOTAL_C"), std::string(var.sVal));
// sim
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 0, &var)); ASSERT_EQ((long)8, var.lVal);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 0, &var)); ASSERT_EQ((long)10, var.lVal);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 0, &var)); ASSERT_EQ((long)11, var.lVal);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 0, &var)); ASSERT_EQ((long)12, var.lVal);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 0, &var)); ASSERT_EQ((long)14, var.lVal);
// state
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 1, &var)); ASSERT_EQ(std::string("react"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 1, &var)); ASSERT_EQ(std::string("react"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 1, &var)); ASSERT_EQ(std::string("i_soln"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 1, &var)); ASSERT_EQ(std::string("i_soln"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 1, &var)); ASSERT_EQ(std::string("react"), std::string(var.sVal));
// pH
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 6, &var)); ASSERT_NEAR(7.30475, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 6, &var)); ASSERT_NEAR(7.29765, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 6, &var)); ASSERT_NEAR(6.99738, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 6, &var)); ASSERT_NEAR(6.99698, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 6, &var)); ASSERT_NEAR(7.2942, var.dVal, ::pow(10., -2));
// V_TOTAL_C
#ifdef SKIP_TEST
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 34, &var)); ASSERT_NEAR(4.3729e-003, var.dVal, ::pow(10., -6));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 34, &var)); ASSERT_NEAR(4.3090e-003, var.dVal, ::pow(10., -6));
#endif
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 34, &var)); ASSERT_NEAR(0.0000e+000, var.dVal, ::pow(10., -6));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 34, &var)); ASSERT_NEAR(0.0000e+000, var.dVal, ::pow(10., -6));
#ifdef SKIP_TEST
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 34, &var)); ASSERT_NEAR(4.2784e-003, var.dVal, ::pow(10., -6));
#endif
// edge cases
int r = obj.GetSelectedOutputRowCount();
int c = obj.GetSelectedOutputColumnCount();
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(-1, 0, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDROW, var.vresult);
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(r, 0, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDROW, var.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, -1, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDCOL, var.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, c, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDCOL, var.vresult);
obj.SetCurrentSelectedOutputUserNumber(2);
ASSERT_EQ(7, obj.GetSelectedOutputRowCount());
ASSERT_EQ(16, obj.GetSelectedOutputColumnCount());
// headings
ncol = 0;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("si_Halite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("si_Calcite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("DUMMY_1"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("DUMMY_2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Sum_resid"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Sum_Delta/U"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("MaxFracErr"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_2_min"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_2_max"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_3"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_3_min"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_3_max"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Halite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Halite_min"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Halite_max"), std::string(var.sVal));
// si_Halite
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 0, &var)); ASSERT_NEAR(-7.70857, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 0, &var)); ASSERT_NEAR(-7.67087, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 0, &var)); ASSERT_NEAR(-7.6362, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 0, &var)); ASSERT_NEAR(-999.999, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 0, &var)); ASSERT_NEAR(-7.60092, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 0, &var)); ASSERT_NEAR(-7.60411, var.dVal, ::pow(10., -2));
// si_Calcite
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 1, &var)); ASSERT_NEAR(0.702316, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 1, &var)); ASSERT_NEAR(0.695856, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 1, &var)); ASSERT_NEAR(0.689518, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 1, &var)); ASSERT_NEAR(-999.999, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 1, &var)); ASSERT_NEAR(-999.999, var.dVal, ::pow(10., -2));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 1, &var)); ASSERT_NEAR(0.683300, var.dVal, ::pow(10., -2));
// DUMMY_1
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 2, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 2, &var)); ASSERT_EQ(std::string("Dummy1"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 2, &var)); ASSERT_EQ(std::string("Dummy1"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 2, &var)); ASSERT_EQ(std::string("Dummy1"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 2, &var)); ASSERT_EQ(std::string("Dummy1"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 2, &var)); ASSERT_EQ(std::string("Dummy1"), std::string(var.sVal));
// DUMMY_2
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 3, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 3, &var)); ASSERT_EQ(std::string("Dummy2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 3, &var)); ASSERT_EQ(std::string("Dummy2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 3, &var)); ASSERT_EQ(std::string("Dummy2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 3, &var)); ASSERT_EQ(std::string("Dummy2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 3, &var)); ASSERT_EQ(std::string("Dummy2"), std::string(var.sVal));
// Sum_resid
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 4, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 4, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 4, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 4, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 4, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 4, &var)); ASSERT_NEAR(4.12e-13, var.dVal, ::pow(10., log10(4.12e-13) - 2));
// Sum_Delta/U
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 5, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 5, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 5, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 5, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 5, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 5, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// MaxFracErr
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 6, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 6, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 6, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 6, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 6, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 6, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_2
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 7, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 7, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 7, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 7, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 7, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 7, &var)); ASSERT_NEAR(1, var.dVal, ::pow(10., -3));
// Soln_2_min
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 8, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 8, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 8, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 8, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 8, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 8, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_2_max
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 9, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 9, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 9, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 9, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 9, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 9, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_3
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 10, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 10, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 10, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 10, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 10, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 10, &var)); ASSERT_NEAR(1, var.dVal, ::pow(10., -3));
// Soln_3_min
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 11, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 11, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 11, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 11, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 11, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 11, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_3_max
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 12, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 12, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 12, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 12, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 12, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 12, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Halite
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 13, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 13, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 13, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 13, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 13, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 13, &var)); ASSERT_NEAR(0.001, var.dVal, ::pow(10., -3));
// Halite_min
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 14, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 14, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 14, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 14, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 14, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 14, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Halite_max
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 15, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(2, 15, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(3, 15, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(4, 15, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(5, 15, &var)); ASSERT_EQ(TT_EMPTY, var.type);
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(6, 15, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// edge cases
r = obj.GetSelectedOutputRowCount();
c = obj.GetSelectedOutputColumnCount();
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(-1, 0, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDROW, var.vresult);
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(r, 0, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDROW, var.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, -1, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDCOL, var.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, c, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDCOL, var.vresult);
obj.SetCurrentSelectedOutputUserNumber(3);
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
ASSERT_EQ(12, obj.GetSelectedOutputColumnCount());
// headings
ncol = 0;
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Sum_resid"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Sum_Delta/U"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("MaxFracErr"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_2"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_2_min"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_2_max"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_3"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_3_min"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Soln_3_max"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Halite"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Halite_min"), std::string(var.sVal));
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(0, ncol++, &var)); ASSERT_EQ(std::string("Halite_max"), std::string(var.sVal));
// Sum_resid
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 0, &var)); ASSERT_NEAR(4.12e-13, var.dVal, ::pow(10., log10(4.12e-13) - 2));
// Sum_Delta/U
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 1, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// MaxFracErr
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 2, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_2
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 3, &var)); ASSERT_NEAR(1, var.dVal, ::pow(10., -3));
// Soln_2_min
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 4, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_2_max
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 5, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_3
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 6, &var)); ASSERT_NEAR(1, var.dVal, ::pow(10., -3));
// Soln_3_min
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 7, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Soln_3_max
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 8, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Halite
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 9, &var)); ASSERT_NEAR(0.001, var.dVal, ::pow(10., -3));
// Halite_min
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 10, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// Halite_max
ASSERT_EQ(VR_OK, obj.GetSelectedOutputValue(1, 11, &var)); ASSERT_NEAR(0, var.dVal, ::pow(10., -3));
// edge cases
r = obj.GetSelectedOutputRowCount();
c = obj.GetSelectedOutputColumnCount();
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(-1, 0, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDROW, var.vresult);
ASSERT_EQ(VR_INVALIDROW, obj.GetSelectedOutputValue(r, 0, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDROW, var.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, -1, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDCOL, var.vresult);
ASSERT_EQ(VR_INVALIDCOL, obj.GetSelectedOutputValue(0, c, &var)); ASSERT_EQ(TT_ERROR, var.type); ASSERT_EQ(VR_INVALIDCOL, var.vresult);
ASSERT_EQ(VR_INVALIDARG, obj.SetCurrentSelectedOutputUserNumber(-1));
ASSERT_EQ(VR_OK, obj.SetCurrentSelectedOutputUserNumber(0));
}
TEST(TestIPhreeqc, TestGetSelectedOutputCount)
{
CVar var;
IPhreeqc obj;
ASSERT_EQ(0, obj.GetSelectedOutputCount());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(0, obj.GetSelectedOutputCount());
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_EQ(3, obj.GetSelectedOutputCount());
}
TEST(TestIPhreeqc, TestGetNthSelectedOutputUserNumber)
{
CVar var;
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_EQ(3, obj.GetSelectedOutputCount());
ASSERT_EQ(1, obj.GetNthSelectedOutputUserNumber(0));
ASSERT_EQ(2, obj.GetNthSelectedOutputUserNumber(1));
ASSERT_EQ(3, obj.GetNthSelectedOutputUserNumber(2));
// edge cases
ASSERT_EQ((int)VR_INVALIDARG, obj.GetNthSelectedOutputUserNumber(-1));
ASSERT_EQ((int)VR_INVALIDARG, obj.GetNthSelectedOutputUserNumber(4));
}
TEST(TestIPhreeqc, TestGetCurrentSelectedOutputUserNumber)
{
IPhreeqc obj;
ASSERT_EQ(1, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(1, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_EQ(1, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(6, obj.GetSelectedOutputRowCount());
ASSERT_EQ(35, obj.GetSelectedOutputColumnCount());
obj.SetCurrentSelectedOutputUserNumber(2);
ASSERT_EQ(2, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(7, obj.GetSelectedOutputRowCount());
ASSERT_EQ(16, obj.GetSelectedOutputColumnCount());
obj.SetCurrentSelectedOutputUserNumber(3);
ASSERT_EQ(3, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
ASSERT_EQ(12, obj.GetSelectedOutputColumnCount());
// edge cases
ASSERT_EQ(VR_INVALIDARG, obj.SetCurrentSelectedOutputUserNumber(-1));
ASSERT_EQ(3, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(VR_OK, obj.SetCurrentSelectedOutputUserNumber(0));
ASSERT_EQ(0, obj.GetCurrentSelectedOutputUserNumber());
// unload database
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(1, obj.GetCurrentSelectedOutputUserNumber());
ASSERT_EQ(0, obj.GetSelectedOutputCount());
}
TEST(TestIPhreeqc, TestMultiSetSelectedOutputFileName)
{
FileTest set1("state.sel");
ASSERT_TRUE(set1.RemoveExisting());
FileTest set2("si.sel");
ASSERT_TRUE(set2.RemoveExisting());
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.SetCurrentSelectedOutputUserNumber(1));
obj.SetSelectedOutputStringOn(true);
obj.SetSelectedOutputFileOn(true);
obj.SetSelectedOutputFileName(set1.GetName().c_str());
ASSERT_EQ(VR_OK, obj.SetCurrentSelectedOutputUserNumber(2));
obj.SetSelectedOutputStringOn(true);
obj.SetSelectedOutputFileOn(true);
obj.SetSelectedOutputFileName(set2.GetName().c_str());
obj.AccumulateLine("TITLE Temperature dependence of solubility");
obj.AccumulateLine(" of gypsum and anhydrite ");
obj.AccumulateLine("SOLUTION 1 Pure water ");
obj.AccumulateLine(" pH 7.0 ");
obj.AccumulateLine(" temp 25.0 ");
obj.AccumulateLine("EQUILIBRIUM_PHASES 1 ");
obj.AccumulateLine(" Gypsum 0.0 1.0 ");
obj.AccumulateLine(" Anhydrite 0.0 1.0 ");
obj.AccumulateLine("REACTION_TEMPERATURE 1 ");
obj.AccumulateLine(" 25.0 75.0 in 51 steps ");
obj.AccumulateLine("SELECTED_OUTPUT 1 ");
obj.AccumulateLine(" -temperature ");
obj.AccumulateLine("SELECTED_OUTPUT 2 ");
obj.AccumulateLine(" -si anhydrite gypsum ");
obj.AccumulateLine("END ");
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_TRUE(set1.VerifyExists());
ASSERT_TRUE(set2.VerifyExists());
}
TEST(TestIPhreeqc, TestWissmeier20131203)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.AccumulateLine("selected_output 1");
obj.AccumulateLine("-totals O");
obj.AccumulateLine("");
obj.AccumulateLine("END");
obj.AccumulateLine("selected_output 1");
obj.AccumulateLine("-totals H");
obj.AccumulateLine("");
obj.AccumulateLine("solution");
obj.AccumulateLine("END");
obj.AccumulateLine("selected_output");
// original asserts here
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(1, obj.GetSelectedOutputCount());
ASSERT_EQ(9, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
}
TEST(TestIPhreeqc, TestWissmeier20131203_2)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.AccumulateLine("selected_output 22");
obj.AccumulateLine("-totals O");
obj.AccumulateLine("");
obj.AccumulateLine("END");
obj.AccumulateLine("selected_output 22");
obj.AccumulateLine("-totals H");
obj.AccumulateLine("");
obj.AccumulateLine("solution");
obj.AccumulateLine("END");
obj.AccumulateLine("selected_output 22");
// original asserts here
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(1, obj.GetSelectedOutputCount());
ASSERT_EQ(VR_OK, obj.SetCurrentSelectedOutputUserNumber(22));
ASSERT_EQ(1, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
}
TEST(TestIPhreeqc, TestWissmeier20131203_3)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
obj.AccumulateLine("selected_output 1");
obj.AccumulateLine("-reset false");
obj.AccumulateLine("-totals O");
obj.AccumulateLine("");
obj.AccumulateLine("END");
obj.AccumulateLine("selected_output 1");
obj.AccumulateLine("-reset false");
obj.AccumulateLine("-totals H");
obj.AccumulateLine("");
obj.AccumulateLine("solution");
obj.AccumulateLine("END");
obj.AccumulateLine("selected_output");
obj.AccumulateLine("-reset false");
// original asserts here
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(1, obj.GetSelectedOutputCount());
ASSERT_EQ(1, obj.GetSelectedOutputColumnCount());
ASSERT_EQ(2, obj.GetSelectedOutputRowCount());
}
TEST(TestIPhreeqc, TestKinniburgh20140218)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("wateq4f.dat"));
EXPECT_EQ(0, obj.RunFile("kinn20140218")) << obj.GetErrorString();
std::string sline(obj.GetErrorString());
std::cerr << sline;
}
TEST(TestIPhreeqc, TestGetAccumulatedLines)
{
IPhreeqc obj;
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 12"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 13"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(1, obj.RunAccumulated());
const char expected[] = "solution 12\nsolution 13\n";
ASSERT_EQ(std::string(expected), obj.GetAccumulatedLines());
}
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 22"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(1, obj.RunAccumulated());
const char expected[] = "solution 22\n";
ASSERT_EQ(std::string(expected), obj.GetAccumulatedLines());
}
}
TEST(TestIPhreeqc, TestGetAccumulatedLinesAfterRunFile)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("wateq4f.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 12"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 13"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(0, obj.RunFile("kinn20140218"));
const char expected[] = "";
ASSERT_EQ(std::string(expected), obj.GetAccumulatedLines());
}
}
TEST(TestIPhreeqc, TestGetAccumulatedLinesAfterRunString)
{
const char input[] =
"TITLE Example 1.--Add uranium and speciate seawater.\n"
"SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)\n"
" units ppm\n"
" pH 8.22\n"
" pe 8.451\n"
" density 1.023\n"
" temp 25.0\n"
" redox O(0)/O(-2)\n"
" Ca 412.3\n"
" Mg 1291.8\n"
" Na 10768.0\n"
" K 399.1\n"
" Fe 0.002\n"
" Mn 0.0002 pe\n"
" Si 4.28\n"
" Cl 19353.0\n"
" Alkalinity 141.682 as HCO3\n"
" S(6) 2712.0\n"
" N(5) 0.29 gfw 62.0\n"
" N(-3) 0.03 as NH4\n"
" U 3.3 ppb N(5)/N(-3)\n"
" O(0) 1.0 O2(g) -0.7\n"
"SOLUTION_MASTER_SPECIES\n"
" U U+4 0.0 238.0290 238.0290\n"
" U(4) U+4 0.0 238.0290\n"
" U(5) UO2+ 0.0 238.0290\n"
" U(6) UO2+2 0.0 238.0290\n"
"SOLUTION_SPECIES\n"
" #primary master species for U\n"
" #is also secondary master species for U(4)\n"
" U+4 = U+4\n"
" log_k 0.0\n"
" U+4 + 4 H2O = U(OH)4 + 4 H+\n"
" log_k -8.538\n"
" delta_h 24.760 kcal\n"
" U+4 + 5 H2O = U(OH)5- + 5 H+\n"
" log_k -13.147\n"
" delta_h 27.580 kcal\n"
" #secondary master species for U(5)\n"
" U+4 + 2 H2O = UO2+ + 4 H+ + e-\n"
" log_k -6.432\n"
" delta_h 31.130 kcal\n"
" #secondary master species for U(6)\n"
" U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-\n"
" log_k -9.217\n"
" delta_h 34.430 kcal\n"
" UO2+2 + H2O = UO2OH+ + H+\n"
" log_k -5.782\n"
" delta_h 11.015 kcal\n"
" 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+\n"
" log_k -5.626\n"
" delta_h -36.04 kcal\n"
" 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+\n"
" log_k -15.641\n"
" delta_h -44.27 kcal\n"
" UO2+2 + CO3-2 = UO2CO3\n"
" log_k 10.064\n"
" delta_h 0.84 kcal\n"
" UO2+2 + 2CO3-2 = UO2(CO3)2-2\n"
" log_k 16.977\n"
" delta_h 3.48 kcal\n"
" UO2+2 + 3CO3-2 = UO2(CO3)3-4\n"
" log_k 21.397\n"
" delta_h -8.78 kcal\n"
"PHASES\n"
" Uraninite\n"
" UO2 + 4 H+ = U+4 + 2 H2O\n"
" log_k -3.490\n"
" delta_h -18.630 kcal\n"
"END\n"
"\n";
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 12"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 13"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(0, obj.RunString(input));
const char expected[] = "";
ASSERT_EQ(std::string(expected), obj.GetAccumulatedLines());
}
}
TEST(TestIPhreeqc, TestPBasicStopThrow)
{
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("SOLUTION 1 # Mine water from Bain et al., 2001"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("USER_PRINT"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("10 print -(0.006^0.9)"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("20 print TOTMOL(\"H\"), TOTMOLE(\"H\"), TOTMOLES(\"H\")"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("110 print (-0.2)^3"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("120 print (-0.2)^3.0"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("130 print (-0.2)^-2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("140 print (-0.2)^-3"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("150 print -0.2^2.2"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("END"));
obj.SetOutputFileOn(true);
ASSERT_EQ(5, obj.RunAccumulated());
}
TEST(TestIPhreeqc, TestEx10)
{
const char input[] =
"TITLE Example 10.--Solid solution of strontianite and aragonite.\n"
"PHASES\n"
" Strontianite\n"
" SrCO3 = CO3-2 + Sr+2\n"
" log_k -9.271\n"
" Aragonite\n"
" CaCO3 = CO3-2 + Ca+2\n"
" log_k -8.336\n"
"END\n"
"SOLID_SOLUTIONS 1\n"
" Ca(x)Sr(1-x)CO3 \n"
" -comp1 Aragonite 0 \n"
" -comp2 Strontianite 0 \n"
" -Gugg_nondim 3.43 -1.82\n"
"END\n"
"SOLUTION 1\n"
" -units mmol/kgw\n"
" pH 5.93 charge\n"
" Ca 3.932\n"
" C 7.864\n"
"EQUILIBRIUM_PHASES 1\n"
" CO2(g) -0.01265 10\n"
" Aragonite\n"
"SAVE solution 1\n"
"END\n"
"#\n"
"# Total of 0.00001 to 0.005 moles of SrCO3 added\n"
"#\n"
"USE solution 1\n"
"USE solid_solution 1\n"
"REACTION 1\n"
" SrCO3 1.0\n"
" .005 in 500 steps \n"
"PRINT\n"
" -reset false\n"
" -echo true\n"
" -user_print true\n"
"USER_PRINT\n"
"-start\n"
" 10 sum = (S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
" 20 if sum = 0 THEN GOTO 110\n"
" 30 xb = S_S(\"Strontianite\")/sum\n"
" 40 xc = S_S(\"Aragonite\")/sum\n"
" 50 PRINT \"Simulation number: \", SIM_NO\n"
" 60 PRINT \"Reaction step number: \", STEP_NO\n"
" 70 PRINT \"SrCO3 added: \", RXN\n"
" 80 PRINT \"Log Sigma pi: \", LOG10 (ACT(\"CO3-2\") * (ACT(\"Ca+2\") + ACT(\"Sr+2\")))\n"
" 90 PRINT \"XAragonite: \", xc\n"
" 100 PRINT \"XStrontianite: \", xb\n"
" 110 PRINT \"XCa: \", TOT(\"Ca\")/(TOT(\"Ca\") + TOT(\"Sr\"))\n"
" 120 PRINT \"XSr: \", TOT(\"Sr\")/(TOT(\"Ca\") + TOT(\"Sr\"))\n"
" 130 PRINT \"Misc 1: \", MISC1(\"Ca(x)Sr(1-x)CO3\")\n"
" 140 PRINT \"Misc 2: \", MISC2(\"Ca(x)Sr(1-x)CO3\")\n"
"-end\n"
"SELECTED_OUTPUT\n"
" -file ex10.sel\n"
" -reset false\n"
" -reaction true\n"
"USER_PUNCH\n"
"-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \\n"
" mol_Arag mol_Stront\n"
"-start\n"
" 10 sum = (S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
" 20 if sum = 0 THEN GOTO 60\n"
" 30 xb = S_S(\"Strontianite\")/(S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
" 40 xc = S_S(\"Aragonite\")/(S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
" 50 REM Sigma Pi\n"
" 60 PUNCH LOG10(ACT(\"CO3-2\") * (ACT(\"Ca+2\") + ACT(\"Sr+2\")))\n"
" 70 PUNCH xc # Mole fraction aragonite\n"
" 80 PUNCH xb # Mole fraction strontianite\n"
" 90 PUNCH TOT(\"Ca\")/(TOT(\"Ca\") + TOT(\"Sr\")) # Mole aqueous calcium\n"
" 100 PUNCH TOT(\"Sr\")/(TOT(\"Ca\") + TOT(\"Sr\")) # Mole aqueous strontium\n"
" 110 x1 = MISC1(\"Ca(x)Sr(1-x)CO3\")\n"
" 120 x2 = MISC2(\"Ca(x)Sr(1-x)CO3\")\n"
" 130 if (xb < x1 OR xb > x2) THEN GOTO 250\n"
" 140 nc = S_S(\"Aragonite\")\n"
" 150 nb = S_S(\"Strontianite\")\n"
" 160 mol2 = ((x1 - 1)/x1)*nb + nc\n"
" 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))\n"
" 180 mol1 = (nb - mol2*x2)/x1\n"
" 190 REM # Moles of misc. end members if in gap\n"
" 200 PUNCH mol1\n"
" 210 PUNCH mol2\n"
" 220 GOTO 300\n"
" 250 REM # Moles of misc. end members if not in gap\n"
" 260 PUNCH 1e-10\n"
" 270 PUNCH 1e-10\n"
" 300 PUNCH S_S(\"Aragonite\") # Moles aragonite\n"
" 310 PUNCH S_S(\"Strontianite\") # Moles Strontianite\n"
"-end\n"
"USER_GRAPH Example 10\n"
" -headings x_Aragonite x_Srontianite\n"
" -chart_title \"Aragonite-Strontianite Solid Solution\"\n"
" -axis_titles \"Log(SrCO3 added, in moles)\" \"Log(Mole fraction of component)\"\n"
" -axis_scale x_axis -5 1 1 1\n"
" -axis_scale y_axis -5 0.1 1 1\n"
" -connect_simulations true\n"
" -start\n"
" 10 sum = (S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
" 20 IF sum = 0 THEN GOTO 70\n"
" 30 xb = S_S(\"Strontianite\")/ sum\n"
" 40 xc = S_S(\"Aragonite\")/ sum\n"
" 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0\n"
" 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0\n"
" 70 rem\n"
" -end\n"
"END \n"
"#\n"
"# Total of 0.005 to 0.1 moles of SrCO3 added\n"
"#\n"
"USE solution 1\n"
"USE solid_solution 1\n"
"REACTION 1\n"
" SrCO3 1.0\n"
" .1 in 20 steps \n"
"END \n"
"#\n"
"# Total of 0.1 to 10 moles of SrCO3 added\n"
"#\n"
"USE solution 1\n"
"USE solid_solution 1\n"
"REACTION 1\n"
" SrCO3 1.0\n"
" 10.0 in 100 steps \n"
"END \n";
IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 12"));
ASSERT_EQ(VR_OK, obj.AccumulateLine("solution 13"));
for (int i = 0; i < 10; ++i)
{
ASSERT_EQ(0, obj.RunString(input));
const char expected[] = "";
ASSERT_EQ(std::string(expected), obj.GetAccumulatedLines());
}
}
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