Changeset 61c364 for src/Descriptors/unittests/AtomDescriptorUnitTest.cpp

Timestamp:

Apr 3, 2012, 7:55:43 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:

ebc499

Parents:

8de597

git-author:

Frederik Heber <heber@…> (03/23/12 08:40:39)

git-committer:

Frederik Heber <heber@…> (04/03/12 07:55:43)

Message:

Added AtomOrderDescription along with SelectionAtomByOrder.

• added unit test function AtomOrderTest on new descriptor.
• added regression tests Selection/Atoms/AtomByOrder.
• TESTFIX: Enhanced moltest.py and moltest_check.py by catching ValueError, when lines in options.dat are faulty.

File:

• src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) (3 diffs)

src/Descriptors/unittests/AtomDescriptorUnitTest.cpp

@@ -28 +28 @@
 #include <Descriptors/AtomIdDescriptor.hpp>
 #include <Descriptors/AtomOfMoleculeDescriptor.hpp>
+#include <Descriptors/AtomOrderDescriptor.hpp>
 #include <Descriptors/AtomsWithinDistanceOfDescriptor.hpp>
 
@@ -153 +154 @@
 }
 
+void AtomDescriptorTest::AtomOrderTest()
+{
+  atom* testAtom;
+
+  // test in normal order: 1, 2, ...
+  for(int i=1;i<=ATOM_COUNT;++i){
+    testAtom = World::getInstance().getAtom(AtomByOrder(i));
+    CPPUNIT_ASSERT_EQUAL( atomIds[i-1], testAtom->getId());
+  }
+
+  // test in reverse order: -1, -2, ...
+  for(int i=1; i<= ATOM_COUNT;++i){
+    testAtom = 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));
+  CPPUNIT_ASSERT(!testAtom);
+  testAtom = World::getInstance().getAtom(AtomByOrder(-ATOM_COUNT-1));
+  CPPUNIT_ASSERT(!testAtom);
+}
+
+
 std::set<atomId_t> getDistanceList(const double distance, const Vector &position, atom **list)
 {
@@ -172 +197 @@
   return testlist;
 }
+
+//void AtomDescriptorTest::AtomsShapeTest()
+//{
+//  // align atoms along an axis
+//  for(int i=0;i<ATOM_COUNT;++i) {
+//    atoms[i]->setPosition(Vector((double)i, 0., 0.));
+//    //std::cout << "atoms[" << i << "]: " << atoms[i]->getId() << " at " << atoms[i]->getPosition() << std::endl;
+//  }
+//
+//  // get atom by descriptor ...
+//  // ... from origin up to 2.5
+//  {
+//    const double distance = 1.5;
+//    Vector position(0.,0.,0.);
+//    Shape s = Sphere(position, distance);
+//    World::AtomComposite atomlist = World::getInstance().getAllAtoms(AtomsByShape(s));
+//    CPPUNIT_ASSERT_EQUAL( (size_t)2, atomlist.size() );
+//    std::set<atomId_t> reflist = getDistanceList(distance, position, atoms);
+//    std::set<atomId_t> testlist = getIdList(atomlist);
+//    CPPUNIT_ASSERT_EQUAL( reflist, testlist );
+//  }
+//  // ... from (4,0,0) up to 2.9 (i.e. more shells or different view)
+//  {
+//    const double distance = 2.9;
+//    Vector position(4.,0.,0.);
+//    Shape s = Sphere(position, distance);
+//    World::AtomComposite atomlist = World::getInstance().getAllAtoms(AtomsByShape(s));
+//    CPPUNIT_ASSERT_EQUAL( (size_t)5, atomlist.size() );
+//    std::set<atomId_t> reflist = getDistanceList(distance, position, atoms);
+//    std::set<atomId_t> testlist = getIdList(atomlist);
+//    CPPUNIT_ASSERT_EQUAL( reflist, testlist );
+//  }
+//  // ... from (10,0,0) up to 1.5
+//  {
+//    const double distance = 1.5;
+//    Vector *position = new Vector(10.,0.,0.);
+//    Shape s = Sphere(position, distance);
+//    World::AtomComposite atomlist = World::getInstance().getAllAtoms(AtomsByShape(s));
+//    CPPUNIT_ASSERT_EQUAL( (size_t)1, atomlist.size() );
+//    std::set<atomId_t> reflist = getDistanceList(distance, *position, atoms);
+//    std::set<atomId_t> testlist = getIdList(atomlist);
+//    CPPUNIT_ASSERT_EQUAL( reflist, testlist );
+//    delete position;
+//  }
+//}
 
 void AtomDescriptorTest::AtomsWithinDistanceOfTest()