source: src/triangleintersectionlist.cpp@ 1a6bda

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 1a6bda was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 6.7 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * triangleintersectionlist.cpp
10 *
11 * This files encapsulates the TriangleIntersectionList class where all matters related to points in space being how close to
12 * a tesselated surface are answered, i.e. distance, is inside, ...
13 *
14 * Created on: Mar 1, 2010
15 * Author: heber
16 */
17
18// include config.h
19#ifdef HAVE_CONFIG_H
20#include <config.h>
21#endif
22
23#include "CodePatterns/MemDebug.hpp"
24
25#include <boost/scoped_ptr.hpp>
26
27#include "triangleintersectionlist.hpp"
28
29#include "CodePatterns/Info.hpp"
30#include "BoundaryMaps.hpp"
31#include "BoundaryPointSet.hpp"
32#include "BoundaryLineSet.hpp"
33#include "BoundaryTriangleSet.hpp"
34#include "tesselation.hpp"
35#include "LinearAlgebra/Vector.hpp"
36#include "CodePatterns/Verbose.hpp"
37
38/** Constructor for class TriangleIntersectionList.
39 *
40 */
41TriangleIntersectionList::TriangleIntersectionList(const Vector &x, const Tesselation *surface, const LinkedCell* LC) :
42 Point(x),
43 Tess(surface),
44 Vicinity(LC)
45{
46 Info FunctionInfo(__func__);
47 GatherIntersectionsWithTriangles();
48};
49
50/** Destructor for class TriangleIntersectionList.
51 * Free's all allocated intersection vectors
52 */
53TriangleIntersectionList::~TriangleIntersectionList()
54{
55 Info FunctionInfo(__func__);
56 for (TriangleVectorMap::iterator Runner = IntersectionList.begin(); Runner != IntersectionList.end(); Runner++)
57 delete((*Runner).second);
58};
59
60/** Returns the smallest distance between TriangleIntersectionList::Point and the surface given by
61 * TriangleIntersectionList::Tess.
62 * \return distance >=0, -1 if no specific distance could be found
63 */
64double TriangleIntersectionList::GetSmallestDistance() const
65{
66 Info FunctionInfo(__func__);
67 FillDistanceList();
68 if (!DistanceList.empty())
69 return DistanceList.begin()->first;
70 else
71 // return reference, if none can be found
72 return -1.;
73};
74
75/** Returns the vector of closest intersection between TriangleIntersectionList::Point and the surface
76 * TriangleIntersectionList::Tess.
77 * \return Intersection vector or TriangleIntersectionList::Point if none could be found
78 */
79Vector TriangleIntersectionList::GetClosestIntersection() const
80{
81 Info FunctionInfo(__func__);
82 TriangleVectorMap::const_iterator runner;
83 runner = GetIteratortoSmallestDistance();
84 if (runner != IntersectionList.end()) {
85 return *((*runner).second);
86 }
87 // return reference, if none can be found
88 return Point;
89};
90
91/** Returns the triangle closest to TriangleIntersectionList::Point and the surface
92 * TriangleIntersectionList::Tess.
93 * \return pointer to triangle or NULL if none could be found
94 */
95BoundaryTriangleSet * TriangleIntersectionList::GetClosestTriangle() const
96{
97 Info FunctionInfo(__func__);
98 TriangleVectorMap::const_iterator runner;
99 runner = GetIteratortoSmallestDistance();
100 if (runner != IntersectionList.end()) {
101 return ((*runner).first);
102 }
103 // return reference, if none can be found
104 return NULL;
105};
106
107/** Checks whether reference TriangleIntersectionList::Point of this class is inside or outside.
108 * \return true - TriangleIntersectionList::Point is inside, false - is outside
109 */
110bool TriangleIntersectionList::IsInside() const
111{
112 Info FunctionInfo(__func__);
113 TriangleVectorMap::const_iterator runner;
114 runner = GetIteratortoSmallestDistance();
115 if (runner != IntersectionList.end()) {
116 // if we have found one, check Scalarproduct between the vector
117 Vector TestVector = (Point) - (*(*runner).second);
118 if (fabs(TestVector.NormSquared()) < MYEPSILON) //
119 return true;
120 const double sign = (*runner).first->NormalVector.ScalarProduct(TestVector);
121 if (sign < 0) {
122 return true;
123 } else {
124 return false;
125 }
126 }
127 // so far away from surface that there are no triangles in list
128 return false;
129};
130
131/** Puts all triangles in vicinity (by \a *LC) into a hash map with Intersection vectors.
132 * Private function for constructor of TriangleIntersectionList.
133 */
134void TriangleIntersectionList::GatherIntersectionsWithTriangles()
135{
136 Info FunctionInfo(__func__);
137
138 // get closest points
139 boost::scoped_ptr< DistanceToPointMap > points(Tess->FindClosestBoundaryPointsToVector(Point,Vicinity));
140 if (points == NULL) {
141 DoeLog(1) && (eLog()<< Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
142 return;
143 }
144
145 // gather all triangles in *LC-neighbourhood
146 TriangleSet triangles;
147 for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++)
148 for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++)
149 for (TriangleMap::iterator TriangleRunner = LineRunner->second->triangles.begin(); TriangleRunner != LineRunner->second->triangles.end(); TriangleRunner++)
150 triangles.insert(TriangleRunner->second);
151
152 Vector *Intersection = NULL;
153 for (TriangleSet::const_iterator TriangleRunner = triangles.begin(); TriangleRunner != triangles.end(); TriangleRunner++) {
154 // get intersection with triangle plane
155 Intersection = new Vector;
156 (*TriangleRunner)->GetClosestPointInsideTriangle(Point, *Intersection);
157 //Log() << Verbose(1) << "Intersection between " << Point << " and " << **TriangleRunner << " is at " << *Intersection << "." << endl;
158 IntersectionList.insert( pair<BoundaryTriangleSet *, Vector * > (*TriangleRunner, Intersection) );
159 }
160};
161
162/** Fills the private distance list
163 */
164void TriangleIntersectionList::FillDistanceList() const
165{
166 Info FunctionInfo(__func__);
167 if (DistanceList.empty())
168 for (TriangleVectorMap::const_iterator runner = IntersectionList.begin(); runner != IntersectionList.end(); runner++)
169 DistanceList.insert( pair<double, BoundaryTriangleSet *> (Point.distance(*(*runner).second), (*runner).first) );
170
171 //for (DistanceTriangleMap::const_iterator runner = DistanceList.begin(); runner != DistanceList.end(); runner++)
172 // Log() << Verbose(1) << (*runner).first << " away from " << *(*runner).second << endl;
173};
174
175
176/** Returns the iterator in VectorTriangleMap to the smallest distance.
177 * This is a private helper function as the iterator is then evaluated in some other functions.
178 * \return iterator or TriangleIntersectionList::IntersectionList.end() if none could be found
179 */
180TriangleVectorMap::const_iterator TriangleIntersectionList::GetIteratortoSmallestDistance() const
181{
182 Info FunctionInfo(__func__);
183 FillDistanceList();
184
185 // do we have any intersections?
186 TriangleVectorMap::const_iterator runner;
187 if (!DistanceList.empty()) {
188 // get closest triangle
189 runner = IntersectionList.find(DistanceList.begin()->second);
190 }
191 return runner;
192};
193
Note: See TracBrowser for help on using the repository browser.