source: src/LinearAlgebra/VectorContent.hpp@ 041462

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 041462 was 8e9ce1, checked in by Frederik Heber <heber@…>, 15 years ago

Added MatrixViewContent to allow views on blocks of a gsl_matrix.

  • Property mode set to 100644
File size: 3.5 KB
RevLine 
[ce3d2b]1/*
2 * VectorContent.hpp
3 *
4 * Created on: Jul 2, 2010
5 * Author: crueger
6 */
7
8#ifndef VECTORCONTENT_HPP_
9#define VECTORCONTENT_HPP_
10
11/**
12 * !file
13 * The way GSL works does not allow for forward definitions of the structures.
14 * Because of this the pointer to the gsl_vector struct is wrapped inside another
[9d5ddf]15 * (dumb) object that allows for forward definitions.
[bc8a41]16 *
17 * DO NOT USE OUTSIDE OF VECTOR UNLESS YOU ABSOLUTELY HAVE TO AND KNOW WHAT YOU ARE DOING.
[ce3d2b]18 */
19
[bbf1bd]20#include <iosfwd>
21
[ce3d2b]22#include <gsl/gsl_vector.h>
23
[bbf1bd]24class Vector;
25
26/** Dummy structure to create a unique signature.
27 *
28 */
[8e9ce1]29struct VectorBaseCase{};
[8e17d6]30
[bbf1bd]31class VectorContent{
32 friend std::ostream & operator<< (std::ostream& ost, const VectorContent &m);
33 friend VectorContent const operator*(const VectorContent& a, const double m);
34 friend VectorContent const operator*(const double m, const VectorContent& a);
35 friend VectorContent const operator+(const VectorContent& a, const VectorContent& b);
36 friend VectorContent const operator-(const VectorContent& a, const VectorContent& b);
[8e17d6]37
[bbf1bd]38public:
39 explicit VectorContent(size_t _dim);
[8e9ce1]40 VectorContent(VectorBaseCase);
[bbf1bd]41 VectorContent(const VectorContent * const src);
42 VectorContent(const VectorContent & src);
43 virtual ~VectorContent();
44
45 // Accessing
46 double &at(size_t m);
47 const double at(size_t m) const;
48 double & operator[](size_t i);
49 const double operator[](size_t i) const;
50 double *Pointer(size_t m) const;
51 const double *const_Pointer(size_t m) const;
52
53 // Assignment operator
54 VectorContent &operator=(const VectorContent& src);
55
56 // Initializing
57 void setFromDoubleArray(double * x);
58 void setFromVector(Vector &v);
59 void setValue(double x);
60 void setZero();
61 int setBasis(size_t m);
62
63 // Exchanging elements
64 int SwapElements(size_t i, size_t j);
65 int Reverse();
66
67 // checking state
68 bool IsZero() const;
69 bool IsOne() const;
70
71 // properties
72 bool IsNormalTo(const Vector &normal) const;
73 bool IsEqualTo(const Vector &a) const;
74
75 // properties relative to another VectorContent
76 double DistanceSquared(const VectorContent &y) const;
77 double ScalarProduct(const VectorContent &y) const;
78 double Angle(const VectorContent &y) const;
79
80 // operators
81 bool operator==(const VectorContent& b) const;
82 const VectorContent& operator+=(const VectorContent& b);
83 const VectorContent& operator-=(const VectorContent& b);
84 const VectorContent& operator*=(const double m);
85
86 size_t dimension;
[ce3d2b]87 gsl_vector *content;
[bbf1bd]88private:
[ce3d2b]89};
90
[bbf1bd]91std::ostream & operator << (std::ostream& ost, const VectorContent &m);
92VectorContent const operator*(const VectorContent& a, const double m);
93VectorContent const operator*(const double m, const VectorContent& a);
94VectorContent const operator+(const VectorContent& a, const VectorContent& b);
95VectorContent const operator-(const VectorContent& a, const VectorContent& b);
96
97/** Vector view.
98 * Extension of VectorContent to contain not a gsl_vector but only a view on a
99 * gsl_vector (or row/column in a gsl_matrix).
100 *
[8e9ce1]101 * We need the above VectorBaseCase here:
[bbf1bd]102 * content, i.e. the gsl_vector, must not be allocated, as it is just a view
[8e9ce1]103 * with an internal gsl_vector_view. Hence, VectorBaseCase is just dummy class
104 * to give the constructor a unique signature.
[bbf1bd]105 */
106struct VectorViewContent : public VectorContent
107{
[8e17d6]108 VectorViewContent(gsl_vector_view _view) :
[8e9ce1]109 VectorContent(VectorBaseCase()),
[8e17d6]110 view(_view)
111 {
[bbf1bd]112 dimension = _view.vector.size;
[8e17d6]113 content=&view.vector;
114 }
[bbf1bd]115 ~VectorViewContent(){
[3dbb9d]116 content=0;
117 }
[8e17d6]118 gsl_vector_view view;
119};
120
[ce3d2b]121#endif /* VECTORCONTENT_HPP_ */
Note: See TracBrowser for help on using the repository browser.