Changeset 1259df 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:

f01769

Parents:

63fb7a

git-author:

Frederik Heber <heber@…> (06/01/15 08:56:36)

git-committer:

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

Message:

Replaced World::getAllMolecules() wherever possible by const version.

File:

• src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp (modified) (8 diffs)

src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp

@@ -70 +70 @@
 
 // some helper functions
-static bool hasAllMolecules(std::vector<molecule*> molecules,moleculeId_t ids[MOLECULE_COUNT], std::set<moleculeId_t> excluded = std::set<moleculeId_t>()){
+static bool hasAllMolecules(
+    std::vector<const molecule*> &molecules,
+    moleculeId_t ids[MOLECULE_COUNT],
+    std::set<moleculeId_t> excluded = std::set<moleculeId_t>())
+{
   for(int i=0;i<MOLECULE_COUNT;++i){
     moleculeId_t id = ids[i];
     if(!excluded.count(id)){
-      std::vector<molecule*>::iterator iter;
+      std::vector<const molecule*>::const_iterator iter;
       bool res=false;
       for(iter=molecules.begin();iter!=molecules.end();++iter){
@@ -88 +92 @@
 }
 
-static bool hasNoDuplicateMolecules(std::vector<molecule*> molecules){
+static bool hasNoDuplicateMolecules(std::vector<const molecule*> &molecules){
   std::set<moleculeId_t> found;
-  std::vector<molecule*>::iterator iter;
+  std::vector<const molecule*>::const_iterator iter;
   for(iter=molecules.begin();iter!=molecules.end();++iter){
     int id = (*iter)->getId();
@@ -102 +106 @@
 
 void MoleculeDescriptorTest::MoleculeBaseSetsTest(){
-  std::vector<molecule*> allMolecules = World::getInstance().getAllMolecules(AllMolecules());
+  std::vector<const molecule*> allMolecules =
+      const_cast<const World &>(World::getInstance()).getAllMolecules(AllMolecules());
   CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(allMolecules,moleculeIds));
   CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(allMolecules));
 
-  std::vector<molecule*> noMolecules = World::getInstance().getAllMolecules(NoMolecules());
+  std::vector<const molecule*> noMolecules =
+      const_cast<const World &>(World::getInstance()).getAllMolecules(NoMolecules());
   CPPUNIT_ASSERT_EQUAL( true , noMolecules.empty());
 }
@@ -142 +148 @@
   // test some elementary set operations
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(AllMolecules()||NoMolecules());
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(AllMolecules()||NoMolecules());
     CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(testMolecules,moleculeIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(testMolecules));
@@ -148 +155 @@
 
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(NoMolecules()||AllMolecules());
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(NoMolecules()||AllMolecules());
     CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(testMolecules,moleculeIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(testMolecules));
@@ -154 +162 @@
 
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(NoMolecules()&&AllMolecules());
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(NoMolecules()&&AllMolecules());
     CPPUNIT_ASSERT_EQUAL( true , testMolecules.empty());
   }
 
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(AllMolecules()&&NoMolecules());
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(AllMolecules()&&NoMolecules());
     CPPUNIT_ASSERT_EQUAL( true , testMolecules.empty());
   }
 
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(!AllMolecules());
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(!AllMolecules());
     CPPUNIT_ASSERT_EQUAL( true , testMolecules.empty());
   }
 
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(!NoMolecules());
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(!NoMolecules());
     CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(testMolecules,moleculeIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(testMolecules));
@@ -176 +188 @@
   // exclude and include some molecules
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(AllMolecules()&&(!MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(AllMolecules()&&(!MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
     std::set<moleculeId_t> excluded;
     excluded.insert(moleculeIds[MOLECULE_COUNT/2]);
@@ -185 +198 @@
 
   {
-    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(NoMolecules()||(MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
+    std::vector<const molecule*> testMolecules =
+        const_cast<const World &>(World::getInstance()).getAllMolecules(NoMolecules()||(MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
     CPPUNIT_ASSERT_EQUAL( (size_t)1, testMolecules.size());
     CPPUNIT_ASSERT_EQUAL( moleculeIds[MOLECULE_COUNT/2], testMolecules[0]->getId());