source: src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp@ 388049

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
Last change on this file since 388049 was 8db598, checked in by Frederik Heber <heber@…>, 15 years ago

New class TriangleIntersection List and (hopefully) final fix of CorrelationToSurface().

  • Distances to surface were still calculated between the vector and the triangle plane not the triangle itself. Although functions such as BoundaryTriangleSet::GetClosestPointInsideTriangle had already been written.
  • As in class Tesselation there were many functions that all did the same: Calculate intersections between a point and all closeby triangles and then get the intersection or calculate this minimum distance and so ...
  • ... this was all put into a new class (in a new file): TriangleIntersectionList whose constructor scans all nearby triangles and put the calculates Intersections in the triangle into a list.
  • Functions as IsInside(), GetSmallestDistance(), GetClosestIntersection() and GetClosestTriangle() bring the desired functionality to the outside.
  • Respective functions in class Tesselation just make use of this new class and its member functions.
  • CorrelationToSurface() also directly instantiates this class to effectively use two of its functions.
  • Makefile.am has this new file in its SOURCES and HEADERS.
  • Tesselation:GetDistanceSquaredToSurface() -> Tesselation:GetDistanceToSurface(), FillBoxWithMolecule() has been adapted to this change.

AnalysisCorrelationToSurfaceUnitTest:

  • still has errors in it, as the distance were wrong before (because with respect to triangle plane, not triangle). Hence, the test was corrected.

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 1.6 KB
Line 
1/*
2 * AnalysisCorrelationToSurfaceUnitTest.hpp
3 *
4 * Created on: Oct 13, 2009
5 * Author: heber
6 */
7
8#ifndef ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
9#define ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
10
11#include <cppunit/extensions/HelperMacros.h>
12
13class element;
14class LinkedCell;
15class molecule;
16class MoleculeListClass;
17class periodentafel;
18class Tesselation;
19
20/********************************************** Test classes **************************************/
21
22class AnalysisCorrelationToSurfaceUnitTest : public CppUnit::TestFixture
23{
24 CPPUNIT_TEST_SUITE( AnalysisCorrelationToSurfaceUnitTest ) ;
25 CPPUNIT_TEST ( SurfaceTest );
26 CPPUNIT_TEST ( CorrelationToSurfaceTest );
27 CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinNoRangeTest );
28 CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinRangeTest );
29 CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinNoRangeTest );
30 CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinRangeTest );
31 CPPUNIT_TEST_SUITE_END();
32
33public:
34 void setUp();
35 void tearDown();
36 void SurfaceTest();
37 void CorrelationToSurfaceTest();
38 void CorrelationToSurfaceHydrogenBinNoRangeTest();
39 void CorrelationToSurfaceHydrogenBinRangeTest();
40 void CorrelationToSurfaceCarbonBinNoRangeTest();
41 void CorrelationToSurfaceCarbonBinRangeTest();
42
43private:
44
45 MoleculeListClass *TestList;
46 molecule *TestMolecule;
47 molecule *TestSurfaceMolecule;
48 element *hydrogen;
49 element *carbon;
50 periodentafel *tafel;
51
52 CorrelationToSurfaceMap *surfacemap;
53 BinPairMap *binmap;
54 Tesselation *Surface;
55 LinkedCell *LC;
56};
57
58#endif /* ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_ */
Note: See TracBrowser for help on using the repository browser.