source: src/vector.hpp@ 3c349b

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 3c349b was fb73b8, checked in by Frederik Heber <heber@…>, 16 years ago

class config, ConfigFileBuffer, periodentafel and Vector are refactored with respect to ticket #38, #4 and #39.

  • <type> * const ptr ... means the pointer itself is const (not its contents that he points at).
  • const <type> * ptr ... means the pointer's content is const.
  • "ofstream *out" ... can be changed to "ofstream * const out" (pointer is constant, not output).

Signed-off-by: Frederik Heber <heber@…>

  • Property mode set to 100755
File size: 4.3 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 "defs.hpp"
18
19/********************************************** declarations *******************************/
20
21/** Single vector.
22 * basically, just a x[3] but with helpful functions
23 */
24class Vector {
25 public:
26 double x[NDIM];
27
28 Vector();
29 Vector(const double x1, const double x2, const double x3);
30 ~Vector();
31
32 double Distance(const Vector * const y) const;
33 double DistanceSquared(const Vector * const y) const;
34 double DistanceToPlane(ofstream *out, const Vector * const PlaneNormal, const Vector * const PlaneOffset) const;
35 double PeriodicDistance(const Vector * const y, const double * const cell_size) const;
36 double PeriodicDistanceSquared(const Vector * const y, const double * const cell_size) const;
37 double ScalarProduct(const Vector * const y) const;
38 double Norm() const;
39 double NormSquared() const;
40 double Angle(const Vector * const y) const;
41 bool IsZero() const;
42 bool IsOne() const;
43 bool IsNormalTo(const Vector * const normal) const;
44
45 void AddVector(const Vector * const y);
46 void SubtractVector(const Vector * const y);
47 void CopyVector(const Vector * const y);
48 void CopyVector(const Vector &y);
49 void RotateVector(const Vector * const y, const double alpha);
50 void VectorProduct(const Vector * const y);
51 void ProjectOntoPlane(const Vector * const y);
52 void ProjectIt(const Vector * const y);
53 Vector Projection(const Vector * const y) const;
54 void Zero();
55 void One(const double one);
56 void Init(const double x1, const double x2, const double x3);
57 void Normalize();
58 void Translate(const Vector * const x);
59 void Mirror(const Vector * const x);
60 void Scale(const double ** const factor);
61 void Scale(const double * const factor);
62 void Scale(const double factor);
63 void MatrixMultiplication(const double * const M);
64 double * InverseMatrix(const double * const A);
65 void InverseMatrixMultiplication(const double * const M);
66 void KeepPeriodic(ofstream *out, const double * const matrix);
67 void LinearCombinationOfVectors(const Vector * const x1, const Vector * const x2, const Vector * const x3, const double * const factors);
68 double CutsPlaneAt(const Vector * const A, const Vector * const B, const Vector * const C) const;
69 bool GetIntersectionWithPlane(ofstream *out, const Vector * const PlaneNormal, const Vector * const PlaneOffset, const Vector * const Origin, const Vector * const LineVector);
70 bool GetIntersectionOfTwoLinesOnPlane(ofstream *out, const Vector * const Line1a, const Vector * const Line1b, const Vector * const Line2a, const Vector * const Line2b, const Vector *Normal = NULL);
71 bool GetOneNormalVector(const Vector * const x1);
72 bool MakeNormalVector(const Vector * const y1);
73 bool MakeNormalVector(const Vector * const y1, const Vector * const y2);
74 bool MakeNormalVector(const Vector * const x1, const Vector * const x2, const Vector * const x3);
75 bool SolveSystem(Vector * x1, Vector * x2, Vector * y, const double alpha, const double beta, const double c);
76 bool LSQdistance(const Vector ** vectors, int dim);
77 void AskPosition(const double * const cell_size, const bool check);
78 bool Output(ofstream *out) const;
79 bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
80 void WrapPeriodically(const double * const M, const double * const Minv);
81};
82
83ostream & operator << (ostream& ost, const Vector &m);
84bool operator==(const Vector& a, const Vector& b);
85Vector& operator+=(Vector& a, const Vector& b);
86Vector& operator-=(Vector& a, const Vector& b);
87Vector& operator*=(Vector& a, const double m);
88Vector& operator*(const Vector& a, const double m);
89Vector& operator*(const double m, const Vector& a);
90Vector& operator+(const Vector& a, const Vector& b);
91Vector& operator-(const Vector& a, const Vector& b);
92
93// some algebraic matrix stuff
94#define RDET3(a) ((a)[0]*(a)[4]*(a)[8] + (a)[3]*(a)[7]*(a)[2] + (a)[6]*(a)[1]*(a)[5] - (a)[2]*(a)[4]*(a)[6] - (a)[5]*(a)[7]*(a)[0] - (a)[8]*(a)[1]*(a)[3]) //!< hard-coded determinant of a 3x3 matrix
95#define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2)) //!< hard-coded determinant of a 2x2 matrix
96
97
98
99#endif /*VECTOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.