source: src/vector.hpp@ 0e01b4

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 0e01b4 was 8cbb97, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Merge branch 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/tesselationhelpers.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
  • Property mode set to 100755
File size: 3.4 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
21/********************************************** declarations *******************************/
22
23/** Single vector.
24 * basically, just a x[3] but with helpful functions
25 */
26class Vector {
27protected:
28 // this struct is used to indicate calls to the Baseconstructor from inside vectors.
29 struct Baseconstructor{};
30public:
31
32 Vector();
33 Vector(const double x1, const double x2, const double x3);
34 Vector(const Vector& src);
35 virtual ~Vector();
36
37 // Method implemented by forwarding to the Representation
38
39 double DistanceSquared(const Vector &y) const;
40 Vector GetDistanceVectorToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const;
41 double DistanceToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const;
42 double PeriodicDistance(const Vector &y, const double * const cell_size) const;
43 double PeriodicDistanceSquared(const Vector &y, const double * const cell_size) const;
44 double ScalarProduct(const Vector &y) const;
45 double Angle(const Vector &y) const;
46 bool IsZero() const;
47 bool IsOne() const;
48 bool IsNormalTo(const Vector &normal) const;
49 bool IsEqualTo(const Vector &a) const;
50
51 void AddVector(const Vector &y);
52 void SubtractVector(const Vector &y);
53 void VectorProduct(const Vector &y);
54 void ProjectOntoPlane(const Vector &y);
55 void ProjectIt(const Vector &y);
56 Vector Projection(const Vector &y) const;
57 void Mirror(const Vector &x);
58 void ScaleAll(const double *factor);
59 void Scale(const double factor);
60 void MatrixMultiplication(const double * const M);
61 bool InverseMatrixMultiplication(const double * const M);
62 void KeepPeriodic(const double * const matrix);
63 bool GetOneNormalVector(const Vector &x1);
64 bool MakeNormalTo(const Vector &y1);
65 bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
66 void WrapPeriodically(const double * const M, const double * const Minv);
67
68 // Accessors ussually come in pairs... and sometimes even more than that
69 double& operator[](size_t i);
70 const double& operator[](size_t i) const;
71 double& at(size_t i);
72 const double& at(size_t i) const;
73
74 // Assignment operator
75 Vector &operator=(const Vector& src);
76
77 // Access to internal structure
78 double* get();
79
80 // Methods that are derived directly from other methods
81 double Distance(const Vector &y) const;
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 const Vector& operator+=(const Vector& b);
92 const Vector& operator-=(const Vector& b);
93 Vector const operator+(const Vector& b) const;
94 Vector const operator-(const Vector& b) const;
95
96protected:
97
98private:
99 double x[NDIM];
100
101};
102
103ostream & operator << (ostream& ost, const Vector &m);
104const Vector& operator*=(Vector& a, const double m);
105Vector const operator*(const Vector& a, const double m);
106Vector const operator*(const double m, const Vector& a);
107
108#endif /*VECTOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.