source: src/unittests/tesselation_insideoutsideunittest.cpp@ 44de80

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 44de80 was 8f4df1, checked in by Frederik Heber <heber@…>, 14 years ago

Merge branch 'AtomicPositionEncapsulation' into stable

Conflicts:

src/Actions/AtomAction/ChangeElementAction.cpp
src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp
src/Makefile.am
src/UIElements/TextUI/TextDialog.cpp
src/analysis_correlation.hpp
src/atom.cpp
src/atom_atominfo.hpp
src/bond.cpp
src/boundary.cpp
src/molecule_geometry.cpp
src/tesselation.cpp
src/tesselationhelpers.cpp
src/triangleintersectionlist.cpp
src/unittests/Makefile.am

  • fixed #includes due to moves to Helpers and LinearAlgebra
  • moved VectorInterface.* and vector_ops.* to LinearAlgebra
  • no more direct access of atom::node, remapped to set/getPosition()
  • no more direct access to atom::type, remapped to set/getType() (also in atom due to derivation and atominfo::AtomicElement is private not protected).
  • Property mode set to 100644
File size: 5.5 KB
Line 
1/*
2 * tesselation_insideoutsideunittest.cpp
3 *
4 * Created on: Dec 28, 2009
5 * Author: heber
6 */
7
8using namespace std;
9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13
14#include <cstring>
15#include <iostream>
16
17#include "defs.hpp"
18#include "TesselPoint.hpp"
19#include "BoundaryLineSet.hpp"
20#include "BoundaryTriangleSet.hpp"
21#include "CandidateForTesselation.hpp"
22#include "tesselation_insideoutsideunittest.hpp"
23#include "Helpers/Verbose.hpp"
24
25#ifdef HAVE_TESTRUNNER
26#include "UnitTestMain.hpp"
27#endif /*HAVE_TESTRUNNER*/
28
29#define SPHERERADIUS 2.
30
31/********************************************** Test classes **************************************/
32
33// Registers the fixture into the 'registry'
34CPPUNIT_TEST_SUITE_REGISTRATION( TesselationInOutsideTest );
35
36void TesselationInOutsideTest::setUp()
37{
38 setVerbosity(2);
39
40 // create corners
41 class TesselPoint *Walker;
42 Walker = new TesselPoint;
43 Walker->setPosition(Vector(0., 0., 0.));
44 Walker->setName("1");
45 Walker->nr = 1;
46 Corners.push_back(Walker);
47 Walker = new TesselPoint;
48 Walker->setPosition(Vector(0., 1., 0.));
49 Walker->setName("2");
50 Walker->nr = 2;
51 Corners.push_back(Walker);
52 Walker = new TesselPoint;
53 Walker->setPosition(Vector(1., 0., 0.));
54 Walker->setName("3");
55 Walker->nr = 3;
56 Corners.push_back(Walker);
57 Walker = new TesselPoint;
58 Walker->setPosition(Vector(1., 1., 0.));
59 Walker->setName("4");
60 Walker->nr = 4;
61 Corners.push_back(Walker);
62 Walker = new TesselPoint;
63 Walker->setPosition(Vector(0., 0., 1.));
64 Walker->setName("5");
65 Walker->nr = 5;
66 Corners.push_back(Walker);
67 Walker = new TesselPoint;
68 Walker->setPosition(Vector(0., 1., 1.));
69 Walker->setName("6");
70 Walker->nr = 6;
71 Corners.push_back(Walker);
72 Walker = new TesselPoint;
73 Walker->setPosition(Vector(1., 0., 1.));
74 Walker->setName("7");
75 Walker->nr = 7;
76 Corners.push_back(Walker);
77 Walker = new TesselPoint;
78 Walker->setPosition(Vector(1., 1., 1.));
79 Walker->setName("8");
80 Walker->nr = 8;
81 Corners.push_back(Walker);
82
83 // create linkedcell
84 LinkedList = new LinkedCell(&Corners, 2.*SPHERERADIUS);
85
86 // create tesselation
87 TesselStruct = new Tesselation;
88 TesselStruct->FindStartingTriangle(SPHERERADIUS, LinkedList);
89
90 CandidateForTesselation *baseline = NULL;
91 BoundaryTriangleSet *T = NULL;
92 bool OneLoopWithoutSuccessFlag = true;
93 bool TesselationFailFlag = false;
94 while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
95 // 2a. fill all new OpenLines
96 DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for candidates:" << endl);
97 for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
98 DoLog(2) && (Log() << Verbose(2) << *(Runner->second) << endl);
99
100 for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
101 baseline = Runner->second;
102 if (baseline->pointlist.empty()) {
103 T = (((baseline->BaseLine->triangles.begin()))->second);
104 DoLog(1) && (Log() << Verbose(1) << "Finding best candidate for open line " << *baseline->BaseLine << " of triangle " << *T << endl);
105 TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
106 }
107 }
108
109 // 2b. search for smallest ShortestAngle among all candidates
110 double ShortestAngle = 4.*M_PI;
111 DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl);
112 for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
113 DoLog(2) && (Log() << Verbose(2) << *(Runner->second) << endl);
114
115 for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
116 if (Runner->second->ShortestAngle < ShortestAngle) {
117 baseline = Runner->second;
118 ShortestAngle = baseline->ShortestAngle;
119 //Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *baseline->point << " and angle " << baseline->ShortestAngle << endl;
120 }
121 }
122 if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
123 OneLoopWithoutSuccessFlag = false;
124 else {
125 TesselStruct->AddCandidatePolygon(*baseline, SPHERERADIUS, LinkedList);
126 }
127 }
128};
129
130
131void TesselationInOutsideTest::tearDown()
132{
133 delete(LinkedList);
134 delete(TesselStruct);
135 for (LinkedCell::LinkedNodes::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
136 delete(*Runner);
137 Corners.clear();
138 logger::purgeInstance();
139 errorLogger::purgeInstance();
140};
141
142/** UnitTest for Tesselation::IsInnerPoint()
143 */
144void TesselationInOutsideTest::IsInnerPointTest()
145{
146 double n[3];
147 const double boundary = 2.;
148 const double step = 1.;
149
150 // go through the mesh and check each point
151 for (n[0] = -boundary; n[0] <= boundary; n[0]+=step)
152 for (n[1] = -boundary; n[1] <= boundary; n[1]+=step)
153 for (n[2] = -boundary; n[2] <= boundary; n[2]+=step) {
154 if ( ((n[0] >= 0.) && (n[1] >= 0.) && (n[2] >= 0.)) && ((n[0] <= 1.) && (n[1] <= 1.) && (n[2] <= 1.)))
155 CPPUNIT_ASSERT_EQUAL( true , TesselStruct->IsInnerPoint(Vector(n[0], n[1], n[2]), LinkedList) );
156 else
157 CPPUNIT_ASSERT_EQUAL( false , TesselStruct->IsInnerPoint(Vector(n[0], n[1], n[2]), LinkedList) );
158 }
159};
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