source: src/Shapes/ShapeOps_impl.hpp@ dba7b0

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 dba7b0 was c67c65, checked in by Frederik Heber <heber@…>, 13 years ago

Added preliminary getVolume() and getSurfaceArea() implementation to all Shapes.

  • only BaseShapes are truely usable, the rest is mostly marked as TODO.
  • the problem is that intersections are not so easy to handle. Probably, we have to use polygonal intersections there and approximate volume calculations.
  • the functions return -1 when not implemented yet. this is preparatory to start approximate calculations at the top node of the Shape "graph" if -1. is returned from the implementation.
  • Property mode set to 100644
File size: 4.2 KB
RevLine 
[e09b70]1/*
2 * ShapeOps_impl.hpp
3 *
4 * Created on: Jun 18, 2010
5 * Author: crueger
6 */
7
8#ifndef SHAPEOPS_IMPL_HPP_
9#define SHAPEOPS_IMPL_HPP_
10
[56f73b]11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
[e09b70]17#include "Shapes/Shape_impl.hpp"
[b94634]18#include "Shapes/ShapeExceptions.hpp"
[b92e4a]19#include "Shapes/ShapeType.hpp"
[57f243]20#include "LinearAlgebra/Vector.hpp"
[cca9ef]21#include "LinearAlgebra/RealSpaceMatrix.hpp"
[e09b70]22
[6c438f]23#include <vector>
24
25class LineSegment;
[e09b70]26
[5de9da]27class ShapeOpsBase_impl : public Shape_impl{
28public:
29 ShapeOpsBase_impl(const Shape::impl_ptr&);
30 virtual ~ShapeOpsBase_impl();
[735940]31 virtual bool isInside(const Vector &point) const;
32 virtual bool isOnSurface(const Vector &point) const;
33 virtual Vector getNormal(const Vector &point) const throw (NotOnSurfaceException);
[6acc2f3]34 virtual Vector getCenter() const;
35 virtual double getRadius() const;
[735940]36 virtual LineSegmentSet getLineIntersections(const Line&) const;
[b92e4a]37 virtual enum ShapeType getType() const;
[6c438f]38 virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
[5a8d61]39 virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
[5de9da]40protected:
[735940]41 virtual Vector translateIn(const Vector &point) const=0;
42 virtual Vector translateOutPos(const Vector &point) const=0;
43 virtual Vector translateOutNormal(const Vector &point) const=0;
[6c438f]44 Shape::impl_ptr getArg() const;
[5de9da]45private:
46 Shape::impl_ptr arg;
47};
48
49class Resize_impl : public ShapeOpsBase_impl
[e09b70]50{
51public:
52 Resize_impl(const Shape::impl_ptr&,double);
53 virtual ~Resize_impl();
[5de9da]54protected:
[c67c65]55 virtual double getVolume() const;
56 virtual double getSurfaceArea() const;
[735940]57 virtual Vector translateIn(const Vector &point) const;
58 virtual Vector translateOutPos(const Vector &point) const;
59 virtual Vector translateOutNormal(const Vector &point) const;
[b92e4a]60 virtual std::string toString() const;
[735940]61 virtual bool isInside(const Vector& point) const;
[9c1c89]62 virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
[5a8d61]63 virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
[e09b70]64private:
65 double size;
66};
67
[5de9da]68class Translate_impl : public ShapeOpsBase_impl
[e09b70]69{
70public:
71 Translate_impl(const Shape::impl_ptr&, const Vector&);
72 virtual ~Translate_impl();
[5de9da]73protected:
[6acc2f3]74 virtual Vector getCenter() const;
75 virtual double getRadius() const;
[c67c65]76 virtual double getVolume() const;
77 virtual double getSurfaceArea() const;
[735940]78 virtual Vector translateIn(const Vector &point) const;
79 virtual Vector translateOutPos(const Vector &point) const;
80 virtual Vector translateOutNormal(const Vector &point) const;
[b92e4a]81 virtual std::string toString() const;
[735940]82 virtual bool isInside(const Vector& point) const;
[9c1c89]83 virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
[5a8d61]84 virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
[e09b70]85private:
86 Vector offset;
87};
88
[5de9da]89class Stretch_impl : public ShapeOpsBase_impl
[5e588b5]90{
91public:
[c67c65]92
93
94 Stretch_impl(const Shape::impl_ptr&, const Vector&);
[5e588b5]95 virtual ~Stretch_impl();
[5de9da]96protected:
[c67c65]97 virtual double getVolume() const;
98 virtual double getSurfaceArea() const;
[735940]99 virtual Vector translateIn(const Vector &point) const;
100 virtual Vector translateOutPos(const Vector &point) const;
101 virtual Vector translateOutNormal(const Vector &point) const;
[b92e4a]102 virtual std::string toString() const;
[735940]103 virtual bool isInside(const Vector& point) const;
[9c1c89]104 virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
[5a8d61]105 virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
[5e588b5]106private:
107 Vector factors;
108 Vector reciFactors;
109};
110
[5de9da]111class Transform_impl : public ShapeOpsBase_impl
[5e588b5]112{
113public:
[cca9ef]114 Transform_impl(const Shape::impl_ptr&, const RealSpaceMatrix&);
[5e588b5]115 virtual ~Transform_impl();
[5de9da]116protected:
[c67c65]117 virtual double getVolume() const;
118 virtual double getSurfaceArea() const;
[735940]119 virtual Vector translateIn(const Vector &point) const;
120 virtual Vector translateOutPos(const Vector &point) const;
121 virtual Vector translateOutNormal(const Vector &point) const;
[b92e4a]122 virtual std::string toString() const;
[735940]123 virtual bool isInside(const Vector& point) const;
[9c1c89]124 virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
[5a8d61]125 virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
[5e588b5]126private:
[cca9ef]127 RealSpaceMatrix transformation;
128 RealSpaceMatrix transformationInv;
[5e588b5]129};
130
[e09b70]131#endif /* SHAPEOPS_IMPL_HPP_ */
Note: See TracBrowser for help on using the repository browser.