Changeset f761c4 for src/unittests

Timestamp:

Aug 5, 2010, 7:56:22 PM (14 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

a881f5

Parents:

ec149d (diff), 7baf4a (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' of jupiter:molecuilder into StructureRefactoring

Location:

src/unittests

Files:

• FormulaUnittest.cpp (modified) (2 diffs)
• Makefile.am (modified) (4 diffs)

src/unittests/FormulaUnittest.cpp

@@ -185 +185 @@
   }
   {
+    Formula formula("CH2(COOH)2");
+    CPPUNIT_ASSERT_EQUAL(formula["H"],(unsigned int)4);
+    CPPUNIT_ASSERT_EQUAL(formula["O"],(unsigned int)4);
+    CPPUNIT_ASSERT_EQUAL(formula["C"],(unsigned int)3);
+    CPPUNIT_ASSERT_EQUAL(formula["Na"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["He"],(unsigned int)0);
+  }
+  {
+    Formula formula("K4[Fe(CN)6]");
+    CPPUNIT_ASSERT_EQUAL(formula["H"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["O"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["C"],(unsigned int)6);
+    CPPUNIT_ASSERT_EQUAL(formula["Na"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["He"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["K"],(unsigned int)4);
+    CPPUNIT_ASSERT_EQUAL(formula["Fe"],(unsigned int)1);
+    CPPUNIT_ASSERT_EQUAL(formula["N"],(unsigned int)6);
+  }
+  {
+    Formula formula("[CrCl3(H2O)3]");
+    CPPUNIT_ASSERT_EQUAL(formula["H"],(unsigned int)6);
+    CPPUNIT_ASSERT_EQUAL(formula["O"],(unsigned int)3);
+    CPPUNIT_ASSERT_EQUAL(formula["C"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["Na"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["He"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["Cr"],(unsigned int)1);
+    CPPUNIT_ASSERT_EQUAL(formula["Cl"],(unsigned int)3);
+  }
+  {
+    Formula formula("Mg3[Fe(CN)6]2");
+    CPPUNIT_ASSERT_EQUAL(formula["H"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["O"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["C"],(unsigned int)12);
+    CPPUNIT_ASSERT_EQUAL(formula["Na"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["He"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["Mg"],(unsigned int)3);
+    CPPUNIT_ASSERT_EQUAL(formula["Fe"],(unsigned int)2);
+    CPPUNIT_ASSERT_EQUAL(formula["N"],(unsigned int)12);
+  }
+  {
+    Formula formula("Na[Fe((HO2CCH2)2NCH2CH2N(CH2CO2H)2)]");
+    CPPUNIT_ASSERT_EQUAL(formula["H"],(unsigned int)16);
+    CPPUNIT_ASSERT_EQUAL(formula["O"],(unsigned int)8);
+    CPPUNIT_ASSERT_EQUAL(formula["C"],(unsigned int)10);
+    CPPUNIT_ASSERT_EQUAL(formula["Na"],(unsigned int)1);
+    CPPUNIT_ASSERT_EQUAL(formula["He"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["Mg"],(unsigned int)0);
+    CPPUNIT_ASSERT_EQUAL(formula["Fe"],(unsigned int)1);
+    CPPUNIT_ASSERT_EQUAL(formula["N"],(unsigned int)2);
+  }
+  {
     CPPUNIT_ASSERT_THROW(Formula formula("74107"),ParseError);
     CPPUNIT_ASSERT_THROW(Formula formula("  "),ParseError);
@@ -192 +243 @@
     CPPUNIT_ASSERT_THROW(Formula formula("1NaCl"),ParseError);
     CPPUNIT_ASSERT_THROW(Formula formula("Mag"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("AgCl)"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("(Na"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("(Mag)"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("MgCl2)"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("((MgCl2)"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("(MgCl2))"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("(MgCl2]"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("[MgCl2)"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("N(aCl"),ParseError);
+    CPPUNIT_ASSERT_THROW(Formula formula("Na()Cl"),ParseError);
   }
 

src/unittests/Makefile.am

@@ -49 +49 @@
 noinst_PROGRAMS = $(TESTS) TestRunner
 
-GSLLIBS = ../libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
+GSLLIBS = ../libgslwrapper.a ../libmolecuilderbase.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
 ALLLIBS = ../libmolecuilder.a ${GSLLIBS} 
 PARSERLIBS = ../libparser.a ${ALLLIBS} 
+UILIBS = ../UIElements/libMolecuilderUI.a ../Actions/libMolecuilderActions.a ${ALLLIBS} ${BOOST_PROGRAM_OPTIONS_LIB}
 
 TESTSOURCES = \
@@ -129 +130 @@
 
 ActionSequenceTest_SOURCES = UnitTestMain.cpp ActionSequenceTest.cpp ActionSequenceTest.hpp $(srcdir)/../version.c
-ActionSequenceTest_LDADD = ../UIElements/libMolecuilderUI.a ../Actions/libMolecuilderActions.a ../libmolecuilder.a ../libparser.a ../libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB} ${BOOST_PROGRAM_OPTIONS_LIB}
+ActionSequenceTest_LDADD = ${UILIBS}
 
 ActOnAllUnitTest_SOURCES = UnitTestMain.cpp ../test/ActOnAllTest.hpp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp
@@ -195 +196 @@
 
 manipulateAtomsTest_SOURCES = UnitTestMain.cpp manipulateAtomsTest.cpp manipulateAtomsTest.hpp $(srcdir)/../version.c
-manipulateAtomsTest_LDADD = ../UIElements/libMolecuilderUI.a ../Actions/libMolecuilderActions.a ../libmolecuilder.a ../libparser.a ../libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB} ${BOOST_PROGRAM_OPTIONS_LIB}
+manipulateAtomsTest_LDADD = ${UILIBS}
 
 MatrixUnittest_SOURCES = UnitTestMain.cpp MatrixUnittest.cpp MatrixUnittest.hpp
@@ -234 +235 @@
 
 TestRunner_SOURCES = TestRunnerMain.cpp $(srcdir)/../version.c $(TESTSOURCES) $(TESTHEADERS)
-TestRunner_LDADD = ../UIElements/libMolecuilderUI.a ../Actions/libMolecuilderActions.a ../libmolecuilder.a ../libparser.a ../libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB} ${BOOST_PROGRAM_OPTIONS_LIB}
+TestRunner_LDADD = ../UIElements/libMolecuilderUI.a ../Actions/libMolecuilderActions.a ../libmolecuilder.a ../libparser.a ../libgslwrapper.a ../libmolecuilderbase.a $(BOOST_LIB) ${BOOST_THREAD_LIB} ${BOOST_PROGRAM_OPTIONS_LIB}
 
 VectorUnitTest_SOURCES = UnitTestMain.cpp vectorunittest.cpp vectorunittest.hpp