Changeset f01769 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:

a58c16

Parents:

1259df

git-author:

Frederik Heber <heber@…> (06/01/15 16:57:36)

git-committer:

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

Message:

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

• some AtomSet member functions now have const atom ptr instead of atom ptr.
• molecule can return const and non-const AtomSet.
• added FromIdToConstAtom to allow iterate through atoms in molecule (which are stored by id, not by ptr) in const fashion.
• in molecule::isInMolecule() is now const, ::CopyMolecule..() is non-const (because copying involves father atom who is stored non-const).

File:

• src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) (4 diffs)

src/Descriptors/unittests/AtomDescriptorUnitTest.cpp

@@ -122 +122 @@
 {
   // test Atoms from boundaries and middle of the set
-  atom* testAtom;
-  testAtom = World::getInstance().getAtom(AtomById(atomIds[0]));
+  const atom* testAtom;
+  testAtom = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomById(atomIds[0]));
   CPPUNIT_ASSERT(testAtom);
   CPPUNIT_ASSERT_EQUAL( atomIds[0], testAtom->getId());
-  testAtom = World::getInstance().getAtom(AtomById(atomIds[ATOM_COUNT/2]));
+  testAtom = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomById(atomIds[ATOM_COUNT/2]));
   CPPUNIT_ASSERT(testAtom);
   CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtom->getId());
-  testAtom = World::getInstance().getAtom(AtomById(atomIds[ATOM_COUNT-1]));
+  testAtom = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomById(atomIds[ATOM_COUNT-1]));
   CPPUNIT_ASSERT(testAtom);
   CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT-1], testAtom->getId());
@@ -143 +146 @@
   }
   // test from outside of set
-  testAtom = World::getInstance().getAtom(AtomById(outsideId));
+  testAtom = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomById(outsideId));
   CPPUNIT_ASSERT(!testAtom);
 }
@@ -172 +176 @@
 void AtomDescriptorTest::AtomOrderTest()
 {
-  atom* testAtom;
+  const atom* testAtom;
 
   // test in normal order: 1, 2, ...
   for(int i=1;i<=ATOM_COUNT;++i){
-    testAtom = World::getInstance().getAtom(AtomByOrder(i));
+    testAtom = const_cast<const World &>(World::getInstance()).
+        getAtom(AtomByOrder(i));
     CPPUNIT_ASSERT_EQUAL( atomIds[i-1], testAtom->getId());
   }
@@ -182 +187 @@
   // test in reverse order: -1, -2, ...
   for(int i=1; i<= ATOM_COUNT;++i){
-    testAtom = World::getInstance().getAtom(AtomByOrder(-i));
+    testAtom = const_cast<const World &>(World::getInstance()).
+        getAtom(AtomByOrder(-i));
     CPPUNIT_ASSERT_EQUAL( atomIds[(int)ATOM_COUNT-i], testAtom->getId());
   }
 
   // test from outside of set
-  testAtom = World::getInstance().getAtom(AtomByOrder(ATOM_COUNT+1));
+  testAtom = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomByOrder(ATOM_COUNT+1));
   CPPUNIT_ASSERT(!testAtom);
-  testAtom = World::getInstance().getAtom(AtomByOrder(-ATOM_COUNT-1));
+  testAtom = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomByOrder(-ATOM_COUNT-1));
   CPPUNIT_ASSERT(!testAtom);
 }