Changeset c6ddcb for src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp

Timestamp:

Sep 14, 2016, 6:42:52 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

028790

Parents:

c24071

git-author:

Frederik Heber <heber@…> (03/10/16 14:40:45)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:52)

Message:

Added getRoughBoundingBox to SaturatedFragment.

File:

• src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (modified) (5 diffs)

src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp

@@ -50 +50 @@
 #include "CodePatterns/Assert.hpp"
 
+#include "Atom/atom.hpp"
+#include "Atom/AtomObserver.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "Fragmentation/HydrogenSaturation_enum.hpp"
+#include "molecule.hpp"
+#include "World.hpp"
+#include "WorldTime.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -69 +76 @@
   ASSERT_DO(Assert::Throw);
 
+  // construct element
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  oxygen = World::getInstance().getPeriode()->FindElement(8);
+  CPPUNIT_ASSERT(oxygen != NULL && "could not find element oxygen");
+
+  // construct molecule (tetraeder of hydrogens)
+  TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
+  atom * Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(oxygen);
+  Walker->setPosition(Vector(1., 0., 1. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 1., 1. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 1., 0. ));
+
+  // construct fragment keyset
   SaturatedFragment::GlobalSaturationPositions_t globalpositions;
   set = new KeySet;
+  set->insert(0);
+  set->insert(1);
+  set->insert(2);
   fragment = new SaturatedFragment(
       *set,
@@ -78 +113 @@
       DoSaturate,
       globalpositions);
+
 }
 
@@ -85 +121 @@
   delete fragment;
   delete set;
+
+  // remove
+  World::getInstance().destroyMolecule(TestMolecule);
+  // note that all the atoms, molecules, the tafel and the elements
+  // are all cleaned when the world is destroyed
+  World::purgeInstance();
+  AtomObserver::purgeInstance();
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
+  WorldTime::purgeInstance();
 }
 
@@ -93 +139 @@
   CPPUNIT_ASSERT_EQUAL( *set, fragment->getKeySet() );
 }
+
+/** UnitTest for getRoughBoundingBox()
+ */
+void SaturatedFragmentTest::getRoughBoundingBox()
+{
+  const std::pair<Vector, Vector> minmax = fragment->getRoughBoundingBox();
+  for (size_t i=0;i<NDIM;++i) {
+    CPPUNIT_ASSERT( minmax.first[i] >= 0. );
+    CPPUNIT_ASSERT( minmax.second[i] <= 1. );
+  }
+}