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https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Fixed left shift operator error and null pointer error for R UBSAN check;
Added INVERSE_CL1MP guard to cl1mp.cpp; Added test for ex10 git-svn-id: svn://136.177.114.72/svn_GW/IPhreeqc/trunk@9084 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
Scott R Charlton
parent
680b33c5ae
commit
dc93c84f92
@ -4496,3 +4496,145 @@ void TestIPhreeqc::TestPBasicStopThrow(void)
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obj.SetOutputFileOn(true);
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obj.SetOutputFileOn(true);
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CPPUNIT_ASSERT_EQUAL( 5, obj.RunAccumulated() );
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CPPUNIT_ASSERT_EQUAL( 5, obj.RunAccumulated() );
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}
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}
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void TestIPhreeqc::TestEx10(void)
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{
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const char input[] =
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"TITLE Example 10.--Solid solution of strontianite and aragonite.\n"
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"PHASES\n"
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" Strontianite\n"
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" SrCO3 = CO3-2 + Sr+2\n"
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" log_k -9.271\n"
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" Aragonite\n"
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" CaCO3 = CO3-2 + Ca+2\n"
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" log_k -8.336\n"
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"END\n"
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"SOLID_SOLUTIONS 1\n"
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" Ca(x)Sr(1-x)CO3 \n"
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" -comp1 Aragonite 0 \n"
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" -comp2 Strontianite 0 \n"
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" -Gugg_nondim 3.43 -1.82\n"
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"END\n"
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"SOLUTION 1\n"
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" -units mmol/kgw\n"
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" pH 5.93 charge\n"
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" Ca 3.932\n"
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" C 7.864\n"
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"EQUILIBRIUM_PHASES 1\n"
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" CO2(g) -0.01265 10\n"
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" Aragonite\n"
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"SAVE solution 1\n"
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"END\n"
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"#\n"
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"# Total of 0.00001 to 0.005 moles of SrCO3 added\n"
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"#\n"
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"USE solution 1\n"
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"USE solid_solution 1\n"
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"REACTION 1\n"
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" SrCO3 1.0\n"
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" .005 in 500 steps \n"
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"PRINT\n"
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" -reset false\n"
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" -echo true\n"
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" -user_print true\n"
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"USER_PRINT\n"
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"-start\n"
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" 10 sum = (S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
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" 20 if sum = 0 THEN GOTO 110\n"
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" 30 xb = S_S(\"Strontianite\")/sum\n"
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" 40 xc = S_S(\"Aragonite\")/sum\n"
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" 50 PRINT \"Simulation number: \", SIM_NO\n"
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" 60 PRINT \"Reaction step number: \", STEP_NO\n"
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" 70 PRINT \"SrCO3 added: \", RXN\n"
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" 80 PRINT \"Log Sigma pi: \", LOG10 (ACT(\"CO3-2\") * (ACT(\"Ca+2\") + ACT(\"Sr+2\")))\n"
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" 90 PRINT \"XAragonite: \", xc\n"
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" 100 PRINT \"XStrontianite: \", xb\n"
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" 110 PRINT \"XCa: \", TOT(\"Ca\")/(TOT(\"Ca\") + TOT(\"Sr\"))\n"
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" 120 PRINT \"XSr: \", TOT(\"Sr\")/(TOT(\"Ca\") + TOT(\"Sr\"))\n"
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" 130 PRINT \"Misc 1: \", MISC1(\"Ca(x)Sr(1-x)CO3\")\n"
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" 140 PRINT \"Misc 2: \", MISC2(\"Ca(x)Sr(1-x)CO3\")\n"
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"-end\n"
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"SELECTED_OUTPUT\n"
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" -file ex10.sel\n"
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" -reset false\n"
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" -reaction true\n"
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"USER_PUNCH\n"
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"-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \\n"
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" mol_Arag mol_Stront\n"
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"-start\n"
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" 10 sum = (S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
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" 20 if sum = 0 THEN GOTO 60\n"
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" 30 xb = S_S(\"Strontianite\")/(S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
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" 40 xc = S_S(\"Aragonite\")/(S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
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" 50 REM Sigma Pi\n"
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" 60 PUNCH LOG10(ACT(\"CO3-2\") * (ACT(\"Ca+2\") + ACT(\"Sr+2\")))\n"
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" 70 PUNCH xc # Mole fraction aragonite\n"
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" 80 PUNCH xb # Mole fraction strontianite\n"
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" 90 PUNCH TOT(\"Ca\")/(TOT(\"Ca\") + TOT(\"Sr\")) # Mole aqueous calcium\n"
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" 100 PUNCH TOT(\"Sr\")/(TOT(\"Ca\") + TOT(\"Sr\")) # Mole aqueous strontium\n"
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" 110 x1 = MISC1(\"Ca(x)Sr(1-x)CO3\")\n"
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" 120 x2 = MISC2(\"Ca(x)Sr(1-x)CO3\")\n"
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" 130 if (xb < x1 OR xb > x2) THEN GOTO 250\n"
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" 140 nc = S_S(\"Aragonite\")\n"
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" 150 nb = S_S(\"Strontianite\")\n"
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" 160 mol2 = ((x1 - 1)/x1)*nb + nc\n"
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" 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))\n"
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" 180 mol1 = (nb - mol2*x2)/x1\n"
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" 190 REM # Moles of misc. end members if in gap\n"
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" 200 PUNCH mol1\n"
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" 210 PUNCH mol2\n"
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" 220 GOTO 300\n"
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" 250 REM # Moles of misc. end members if not in gap\n"
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" 260 PUNCH 1e-10\n"
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" 270 PUNCH 1e-10\n"
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" 300 PUNCH S_S(\"Aragonite\") # Moles aragonite\n"
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" 310 PUNCH S_S(\"Strontianite\") # Moles Strontianite\n"
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"-end\n"
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"USER_GRAPH Example 10\n"
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" -headings x_Aragonite x_Srontianite\n"
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" -chart_title \"Aragonite-Strontianite Solid Solution\"\n"
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" -axis_titles \"Log(SrCO3 added, in moles)\" \"Log(Mole fraction of component)\"\n"
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" -axis_scale x_axis -5 1 1 1\n"
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" -axis_scale y_axis -5 0.1 1 1\n"
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" -connect_simulations true\n"
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" -start\n"
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" 10 sum = (S_S(\"Strontianite\") + S_S(\"Aragonite\"))\n"
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" 20 IF sum = 0 THEN GOTO 70\n"
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" 30 xb = S_S(\"Strontianite\")/ sum\n"
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" 40 xc = S_S(\"Aragonite\")/ sum\n"
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" 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0\n"
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" 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0\n"
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" 70 rem\n"
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" -end\n"
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"END \n"
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"#\n"
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"# Total of 0.005 to 0.1 moles of SrCO3 added\n"
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"#\n"
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"USE solution 1\n"
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"USE solid_solution 1\n"
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"REACTION 1\n"
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" SrCO3 1.0\n"
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" .1 in 20 steps \n"
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"END \n"
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"#\n"
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"# Total of 0.1 to 10 moles of SrCO3 added\n"
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"#\n"
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"USE solution 1\n"
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"USE solid_solution 1\n"
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"REACTION 1\n"
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" SrCO3 1.0\n"
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" 10.0 in 100 steps \n"
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"END \n";
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IPhreeqc obj;
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CPPUNIT_ASSERT_EQUAL(0, obj.LoadDatabase("phreeqc.dat"));
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CPPUNIT_ASSERT_EQUAL(VR_OK, obj.AccumulateLine("solution 12"));
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CPPUNIT_ASSERT_EQUAL(VR_OK, obj.AccumulateLine("solution 13"));
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for (int i = 0; i < 10; ++i)
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{
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CPPUNIT_ASSERT_EQUAL(0, obj.RunString(input));
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const char expected[] = "";
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CPPUNIT_ASSERT_EQUAL( std::string(expected), obj.GetAccumulatedLines() );
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}
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}
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@ -86,6 +86,7 @@ class TestIPhreeqc : public CppUnit::TestFixture
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CPPUNIT_TEST( TestGetAccumulatedLinesAfterRunFile );
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CPPUNIT_TEST( TestGetAccumulatedLinesAfterRunFile );
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CPPUNIT_TEST( TestGetAccumulatedLinesAfterRunString );
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CPPUNIT_TEST( TestGetAccumulatedLinesAfterRunString );
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CPPUNIT_TEST( TestPBasicStopThrow );
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CPPUNIT_TEST( TestPBasicStopThrow );
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CPPUNIT_TEST( TestEx10 );
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CPPUNIT_TEST_SUITE_END();
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CPPUNIT_TEST_SUITE_END();
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public:
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public:
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@ -172,6 +173,7 @@ public:
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void TestGetAccumulatedLinesAfterRunFile(void);
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void TestGetAccumulatedLinesAfterRunFile(void);
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void TestGetAccumulatedLinesAfterRunString(void);
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void TestGetAccumulatedLinesAfterRunString(void);
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void TestPBasicStopThrow(void);
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void TestPBasicStopThrow(void);
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void TestEx10(void);
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protected:
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protected:
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void TestFileOnOff(const char* FILENAME, bool output_file_on, bool error_file_on, bool log_file_on, bool selected_output_file_on, bool dump_file_on);
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void TestFileOnOff(const char* FILENAME, bool output_file_on, bool error_file_on, bool log_file_on, bool selected_output_file_on, bool dump_file_on);
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