source: src/vector.hpp@ 5079a0

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 5079a0 was fa5a6a, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added unittests for planes

  • Property mode set to 100755
File size: 3.7 KB
Line 
1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
4using namespace std;
5
6/*********************************************** includes ***********************************/
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13#include <iostream>
14#include <gsl/gsl_vector.h>
15#include <gsl/gsl_multimin.h>
16
17#include <memory>
18
19#include "defs.hpp"
20#include "Space.hpp"
21
22/********************************************** declarations *******************************/
23
24/** Single vector.
25 * basically, just a x[3] but with helpful functions
26 */
27class Vector : public Space{
28protected:
29 // this struct is used to indicate calls to the Baseconstructor from inside vectors.
30 struct Baseconstructor{};
31public:
32
33 Vector();
34 Vector(const double x1, const double x2, const double x3);
35 Vector(const Vector& src);
36 virtual ~Vector();
37
38 // Method implemented by forwarding to the Representation
39
40 double DistanceSquared(const Vector &y) const;
41 Vector GetDistanceVectorToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const;
42 double DistanceToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const;
43 double PeriodicDistance(const Vector &y, const double * const cell_size) const;
44 double PeriodicDistanceSquared(const Vector &y, const double * const cell_size) const;
45 double ScalarProduct(const Vector &y) const;
46 double Angle(const Vector &y) const;
47 bool IsZero() const;
48 bool IsOne() const;
49 bool IsNormalTo(const Vector &normal) const;
50 bool IsEqualTo(const Vector &a) const;
51
52 void AddVector(const Vector &y);
53 void SubtractVector(const Vector &y);
54 void VectorProduct(const Vector &y);
55 void ProjectOntoPlane(const Vector &y);
56 void ProjectIt(const Vector &y);
57 Vector Projection(const Vector &y) const;
58 void Mirror(const Vector &x);
59 void ScaleAll(const double *factor);
60 void Scale(const double factor);
61 void MatrixMultiplication(const double * const M);
62 bool InverseMatrixMultiplication(const double * const M);
63 void KeepPeriodic(const double * const matrix);
64 bool GetOneNormalVector(const Vector &x1);
65 bool MakeNormalTo(const Vector &y1);
66 bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
67 void WrapPeriodically(const double * const M, const double * const Minv);
68
69 // Accessors ussually come in pairs... and sometimes even more than that
70 double& operator[](size_t i);
71 const double& operator[](size_t i) const;
72 double& at(size_t i);
73 const double& at(size_t i) const;
74
75 // Assignment operator
76 Vector &operator=(const Vector& src);
77
78 // Access to internal structure
79 double* get();
80
81 // Methods that are derived directly from other methods
82 double Norm() const;
83 double NormSquared() const;
84 void Normalize();
85 void Zero();
86 void One(const double one);
87 void LinearCombinationOfVectors(const Vector &x1, const Vector &x2, const Vector &x3, const double * const factors);
88
89 // operators for mathematical operations
90 bool operator==(const Vector& b) const;
91 bool operator!=(const Vector& b) const;
92 const Vector& operator+=(const Vector& b);
93 const Vector& operator-=(const Vector& b);
94 Vector const operator+(const Vector& b) const;
95 Vector const operator-(const Vector& b) const;
96
97 // Methods inherited from Space
98 virtual double distance(const Vector &point) const;
99 virtual Vector getClosestPoint(const Vector &point) const;
100
101protected:
102
103private:
104 double x[NDIM];
105
106};
107
108// some commonly used and fixed vectors
109const extern Vector zeroVec;
110const extern Vector e1;
111const extern Vector e2;
112const extern Vector e3;
113
114ostream & operator << (ostream& ost, const Vector &m);
115const Vector& operator*=(Vector& a, const double m);
116Vector const operator*(const Vector& a, const double m);
117Vector const operator*(const double m, const Vector& a);
118
119#endif /*VECTOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.