Changeset 6aad6f

Timestamp:

Apr 6, 2012, 11:43:11 AM (13 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:

244f81, 4a4f3d

Parents:

57f743

git-author:

Frederik Heber <heber@…> (04/05/12 11:29:26)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:43:11)

Message:

FIX: molecule::containsAtom() is now const and has const param, added AtomIdSet::contains().

• AtomIdSet::contains() is predicate to whether id is contained, added unit test function.
• also added molecule::containsAtom() on atomic id only.

Location:

src

Files:

• AtomIdSet.cpp (modified) (2 diffs)
• AtomIdSet.hpp (modified) (1 diff)
• molecule.cpp (modified) (1 diff)
• molecule.hpp (modified) (1 diff)
• unittests/AtomIdSetUnitTest.cpp (modified) (1 diff)
• unittests/AtomIdSetUnitTest.hpp (modified) (2 diffs)

src/AtomIdSet.cpp

@@ -115 +115 @@
 }
 
+/** Predicate whether given atomic id is contained.
+ *
+ * @param id id to check
+ * @return true - is contained, false - is not
+ */
+bool AtomIdSet::contains(const atomId_t &id) const
+{
+  return (atoms.find(id) != atoms.end());
+}
+
+/** Predicate whether given atom is contained.
+ *
+ * @param key atom to check
+ * @return true - is contained, false - is not
+ */
+bool AtomIdSet::contains(const atom * const key) const
+{
+  return contains(key->getId());
+}
+
 /** Returns the iterator to the atom \a *key.
  *
@@ -122 +142 @@
 AtomIdSet::const_iterator AtomIdSet::find(const atom * const key) const
 {
-  return const_iterator(atoms.find(key->getId()), FromIdToAtom());
+  return find(key->getId());
 }
 

src/AtomIdSet.hpp

@@ -52 +52 @@
   bool empty() const;
   size_t size() const;
+  bool contains(const atom * const key) const;
+  bool contains(const atomId_t &id) const;
   const_iterator find(const atom * const key) const;
   const_iterator find(const atomId_t &id) const;

src/molecule.cpp

@@ -215 +215 @@
   sstr << _atom->getType()->getSymbol() << _atom->getNr();
   _atom->setName(sstr.str());
-}
-
-
-bool molecule::containsAtom(atom* key){
-  return (find(key) != end());
 }
 

src/molecule.hpp

@@ -153 +153 @@
   std::pair<iterator, bool> insert(atom * const key);
 
-  bool containsAtom(atom* key);
+  /** Predicate whether given \a key is contained in this molecule.
+   *
+   * @param key atom to check
+   * @return true - is contained, false - else
+   */
+  bool containsAtom(const atom* key) const
+  {
+    return atomIds.contains(key);
+  }
+
+  /** Predicate whether given \a id is contained in this molecule.
+   *
+   * @param id atomic id to check
+   * @return true - is contained, false - else
+   */
+  bool containsAtom(const atomId_t id) const
+  {
+    return atomIds.contains(id);
+  }
 
 private:

src/unittests/AtomIdSetUnitTest.cpp

@@ -103 +103 @@
 }
 
+void AtomIdSetUnittest::containsTest()
+{
+  // search for atom
+  atoms.insert(atomVector[0]);
+  CPPUNIT_ASSERT( atoms.contains(atomVector[0]) );
+  atoms.erase(atomVector[0]);
+  CPPUNIT_ASSERT( !atoms.contains(atomVector[0]) );
+
+  // search for key
+  atoms.insert(atomVector[0]->getId());
+  CPPUNIT_ASSERT( atoms.contains(atomVector[0]->getId()) );
+  atoms.erase(atomVector[0]->getId());
+  CPPUNIT_ASSERT( !atoms.contains(atomVector[0]->getId()) );
+}
+
 void AtomIdSetUnittest::findTest()
 {

src/unittests/AtomIdSetUnitTest.hpp

@@ -29 +29 @@
   CPPUNIT_TEST ( positionTest );
   CPPUNIT_TEST ( findTest );
+  CPPUNIT_TEST ( containsTest );
   CPPUNIT_TEST ( emptyTest );
   CPPUNIT_TEST ( sizeTest );
@@ -40 +41 @@
   void positionTest();
   void findTest();
+  void containsTest();
   void emptyTest();
   void sizeTest();