Changeset 63fb7a for src/Descriptors

Timestamp:

Jul 24, 2015, 4:44:34 PM (9 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:

1259df

Parents:

795c0f

git-author:

Frederik Heber <heber@…> (06/01/15 08:48:35)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:34)

Message:

Replaced getMolecule() by const access version where possible.

• so far this is done done via const_casting the World.

File:

• src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp (modified) (6 diffs)

src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp

@@ -111 +111 @@
 void MoleculeDescriptorTest::MoleculeIdTest(){
   // test Molecules from boundaries and middle of the set
-  molecule* testMolecule;
-  testMolecule = World::getInstance().getMolecule(MoleculeById(moleculeIds[0]));
+  const molecule* testMolecule;
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeById(moleculeIds[0]));
   CPPUNIT_ASSERT(testMolecule);
   CPPUNIT_ASSERT_EQUAL( moleculeIds[0], testMolecule->getId());
-  testMolecule = World::getInstance().getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT/2]));
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT/2]));
   CPPUNIT_ASSERT(testMolecule);
   CPPUNIT_ASSERT_EQUAL( moleculeIds[MOLECULE_COUNT/2], testMolecule->getId());
-  testMolecule = World::getInstance().getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT-1]));
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT-1]));
   CPPUNIT_ASSERT(testMolecule);
   CPPUNIT_ASSERT_EQUAL( moleculeIds[MOLECULE_COUNT-1], testMolecule->getId());
@@ -132 +135 @@
   }
   // test from outside of set
-  testMolecule = World::getInstance().getMolecule(MoleculeById(outsideId));
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeById(outsideId));
   CPPUNIT_ASSERT(!testMolecule);
 }
@@ -189 +193 @@
 void MoleculeDescriptorTest::MoleculeNameTest()
 {
-  molecule* testMolecule;
+  const molecule* testMolecule;
 
   // name each molecule
@@ -197 +201 @@
   // retrieve each
   for(int i=1;i<=MOLECULE_COUNT;++i) {
-    testMolecule = World::getInstance().getMolecule(MoleculeByName(toString(i)));
+    testMolecule = const_cast<const World &>(World::getInstance()).
+        getMolecule(MoleculeByName(toString(i)));
     CPPUNIT_ASSERT_EQUAL( moleculeIds[i-1], testMolecule->getId());
   }
 
   // check for non-present name
-  testMolecule = World::getInstance().getMolecule(MoleculeByName("not present"));
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeByName("not present"));
   CPPUNIT_ASSERT(!testMolecule);
 }
@@ -209 +215 @@
 void MoleculeDescriptorTest::MoleculeOrderTest()
 {
-  molecule* testMolecule;
+  const molecule* testMolecule;
 
   // test in normal order: 1, 2, ...
   for(int i=1;i<=MOLECULE_COUNT;++i){
-    testMolecule = World::getInstance().getMolecule(MoleculeByOrder(i));
+    testMolecule = const_cast<const World &>(World::getInstance()).
+        getMolecule(MoleculeByOrder(i));
     CPPUNIT_ASSERT_EQUAL( moleculeIds[i-1], testMolecule->getId());
   }
@@ -219 +226 @@
   // test in reverse order: -1, -2, ...
   for(int i=1; i<= MOLECULE_COUNT;++i){
-    testMolecule = World::getInstance().getMolecule(MoleculeByOrder(-i));
+    testMolecule = const_cast<const World &>(World::getInstance()).
+        getMolecule(MoleculeByOrder(-i));
     CPPUNIT_ASSERT_EQUAL( moleculeIds[(int)MOLECULE_COUNT-i], testMolecule->getId());
   }
 
   // test from outside of set
-  testMolecule = World::getInstance().getMolecule(MoleculeByOrder(MOLECULE_COUNT+1));
-  CPPUNIT_ASSERT(!testMolecule);
-  testMolecule = World::getInstance().getMolecule(MoleculeByOrder(-MOLECULE_COUNT-1));
-  CPPUNIT_ASSERT(!testMolecule);
-}
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeByOrder(MOLECULE_COUNT+1));
+  CPPUNIT_ASSERT(!testMolecule);
+  testMolecule = const_cast<const World &>(World::getInstance()).
+      getMolecule(MoleculeByOrder(-MOLECULE_COUNT-1));
+  CPPUNIT_ASSERT(!testMolecule);
+}