Changeset 12c4cb

Timestamp:

Mar 27, 2012, 3:53:36 PM (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:

64b197

Parents:

4824045

git-author:

Frederik Heber <heber@…> (03/22/12 17:37:28)

git-committer:

Frederik Heber <heber@…> (03/27/12 15:53:36)

Message:

FIX: MoleculeOrderDescriptor was not working correctly.

• added MoleculeOrderTest and MoleculeNameTest to MoleculeDescriptorUnitTest.

Location:

src/Descriptors

Files:

• MoleculeOrderDescriptor.cpp (modified) (1 diff)
• unittests/MoleculeDescriptorUnitTest.cpp (modified) (2 diffs)
• unittests/MoleculeDescriptorUnitTest.hpp (modified) (2 diffs)

src/Descriptors/MoleculeOrderDescriptor.cpp

@@ -61 +61 @@
     for (; res != molecules.end_internal(); ++res) { // when iterator is normal, ++ goes forward!
       ++i;
-      if (id == i)
+      if (id == i) {
+        mol = res->second;
         break;
+      }
     }
-    mol = res->second;
   } else {
     World::MoleculeSet::reverse_internal_iterator res = molecules.rbegin_internal();
-    for (; res != molecules.rend_internal(); --res) {  // when iterator is reverse, ++ goes backward!
+    for (; res != molecules.rend_internal(); ++res) {  // when iterator is reverse, ++ goes backward!
       --i;
-      if (id == i)
+      if (id == i) {
+        mol = res->second;
         break;
+      }
     }
-    mol = res->second;
   }
 

src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp

@@ -25 +25 @@
 #include <Descriptors/MoleculeDescriptor.hpp>
 #include <Descriptors/MoleculeIdDescriptor.hpp>
+#include <Descriptors/MoleculeNameDescriptor.hpp>
+#include <Descriptors/MoleculeOrderDescriptor.hpp>
 
 #include "World.hpp"
@@ -169 +171 @@
   }
 }
+
+void MoleculeDescriptorTest::MoleculeNameTest()
+{
+  molecule* testMolecule;
+
+  // name each molecule
+  for(int i=1;i<=MOLECULE_COUNT;++i)
+    molecules[i-1]->setName(toString(i));
+
+  // retrieve each
+  for(int i=1;i<=MOLECULE_COUNT;++i) {
+    testMolecule = 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"));
+  CPPUNIT_ASSERT(!testMolecule);
+}
+
+
+void MoleculeDescriptorTest::MoleculeOrderTest()
+{
+  molecule* testMolecule;
+
+  // test in normal order: 1, 2, ...
+  for(int i=1;i<=MOLECULE_COUNT;++i){
+    testMolecule = World::getInstance().getMolecule(MoleculeByOrder(i));
+    CPPUNIT_ASSERT_EQUAL( moleculeIds[i-1], testMolecule->getId());
+  }
+
+  // test in reverse order: -1, -2, ...
+  for(int i=1; i<= MOLECULE_COUNT;++i){
+    testMolecule = 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);
+}

src/Descriptors/unittests/MoleculeDescriptorUnitTest.hpp

@@ -30 +30 @@
   CPPUNIT_TEST ( MoleculeIdTest );
   CPPUNIT_TEST ( MoleculeCalcTest );
+  CPPUNIT_TEST ( MoleculeOrderTest );
+  CPPUNIT_TEST ( MoleculeNameTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -39 +41 @@
   void MoleculeIdTest();
   void MoleculeCalcTest();
+  void MoleculeOrderTest();
+  void MoleculeNameTest();
 
 private: