Changeset b49568 for src/Descriptors/unittests/AtomDescriptorUnitTest.cpp

Timestamp:

Jan 2, 2012, 1:34:28 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:

c8f6b6

Parents:

d78531

git-author:

Frederik Heber <heber@…> (12/19/11 18:09:49)

git-committer:

Frederik Heber <heber@…> (01/02/12 13:34:28)

Message:

Added new descriptor AtomOfMolecule.

• also added new unit test function.

File:

• src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) (2 diffs)

src/Descriptors/unittests/AtomDescriptorUnitTest.cpp

@@ -27 +27 @@
 #include <Descriptors/AtomDescriptor.hpp>
 #include <Descriptors/AtomIdDescriptor.hpp>
+#include <Descriptors/AtomOfMoleculeDescriptor.hpp>
 
 #include "World.hpp"
 #include "Atom/atom.hpp"
+#include "molecule.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -118 +120 @@
   CPPUNIT_ASSERT(!testAtom);
 }
+void AtomDescriptorTest::AtomOfMoleculeTest(){
+  // test Atoms from boundaries and middle of the set
+  atom* testAtom;
+  testAtom = World::getInstance().getAtom(AtomById(atomIds[0]));
+  CPPUNIT_ASSERT(testAtom);
+  CPPUNIT_ASSERT_EQUAL( atomIds[0], testAtom->getId());
+
+  // create some molecule and associate atom to it
+  testAtom->setType(1);
+  molecule * newmol = World::getInstance().createMolecule();
+  newmol->AddAtom(testAtom);
+  CPPUNIT_ASSERT_EQUAL(newmol->getId(), testAtom->getMolecule()->getId());
+
+  // get atom by descriptor
+  World::AtomComposite atoms = World::getInstance().getAllAtoms(AtomOfMolecule(newmol->getId()));
+  CPPUNIT_ASSERT_EQUAL( (size_t)1, atoms.size() );
+  CPPUNIT_ASSERT_EQUAL( (*atoms.begin())->getId(), testAtom->getId() );
+
+  // remove molecule again
+  World::getInstance().destroyMolecule(newmol);
+}
 void AtomDescriptorTest::AtomCalcTest(){
   // test some elementary set operations