Changeset aeb694 for src/unittests

Timestamp:

Sep 19, 2013, 8:24:28 PM (12 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:

d5521e

Parents:

f06cbb

git-author:

Frederik Heber <heber@…> (08/30/13 23:18:46)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:24:28)

Message:

Added molecule::getBoundingShape() (renamed old to ...Sphere()).

• renamed molecule::getBoundingShape() to molecule::getBoundingSphere().
• new molecule::getBoundingShape() creates vdW spheres around every atom.
• for this to be any fast we require the Cacheable change for And and OrShapes.

Location:

src/unittests

Files:

• MoleculeUnitTest.cpp (modified) (1 diff)
• MoleculeUnitTest.hpp (modified) (2 diffs)

src/unittests/MoleculeUnitTest.cpp ¶

@@ -80 +80 @@
 }
 
+/** Unit test for molecule::getBoundingSphere() with a linear chain
+ *
+ */
+void MoleculeUnittest::getBoundingSphereTest_linearchain()
+{
+  // prepare a chain of atoms
+  double offset = 0.;
+  BOOST_FOREACH(atom *_atom, atomVector) {
+    _atom->setPosition( Vector(offset, 0., 0.) );
+    offset += 1.;
+  }
+
+  {
+    // get bounding shape
+    Shape s = mol->getBoundingSphere();
+
+    // check that each atom is truely inside the shape
+    BOOST_FOREACH(atom *_atom, atomVector) {
+      CPPUNIT_ASSERT( s.isInside(_atom->getPosition()) );
+    }
+  }
+}
+
+/** Unit test for molecule::getBoundingSphere() with a v-shaped molecule.
+ *
+ */
+void MoleculeUnittest::getBoundingSphereTest_vshaped()
+{
+  double xoffset = -2.5;
+  double yoffset = -2.5;
+  double yadder = -1;
+  BOOST_FOREACH(atom *_atom, atomVector) {
+    _atom->setPosition( Vector(xoffset, yoffset, 0.) );
+    xoffset += 1.;
+    yoffset -= yadder;
+    if (yoffset <= 0) {
+      yadder = 1.;
+    }
+  }
+
+  {
+    // get bounding shape
+    Shape s = mol->getBoundingSphere();
+
+    // check that each atom is truely inside the shape
+    BOOST_FOREACH(atom *_atom, atomVector) {
+      CPPUNIT_ASSERT( s.isInside(_atom->getPosition()) );
+    }
+  }
+}
+
 /** Unit test for molecule::getBoundingShape() with a linear chain
  *

src/unittests/MoleculeUnitTest.hpp ¶

@@ -25 +25 @@
 {
   CPPUNIT_TEST_SUITE( MoleculeUnittest );
+  CPPUNIT_TEST ( getBoundingSphereTest_linearchain );
+  CPPUNIT_TEST ( getBoundingSphereTest_vshaped );
   CPPUNIT_TEST ( getBoundingShapeTest_linearchain );
   CPPUNIT_TEST ( getBoundingShapeTest_vshaped );
@@ -33 +35 @@
   void tearDown();
 
+  void getBoundingSphereTest_linearchain();
+  void getBoundingSphereTest_vshaped();
   void getBoundingShapeTest_linearchain();
   void getBoundingShapeTest_vshaped();