source: src/vector.hpp@ a33931

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 Candidate_v1.7.0 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 a33931 was 89c8b2, checked in by Saskia Metzler <metzler@…>, 16 years ago

Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
  • Property mode set to 100755
File size: 3.3 KB
Line 
1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
4using namespace std;
5
6#include "helpers.hpp"
7
8#include <gsl/gsl_vector.h>
9#include <gsl/gsl_multimin.h>
10
11class Vector;
12
13/** Single vector.
14 * basically, just a x[3] but with helpful functions
15 */
16class Vector {
17 public:
18 double x[NDIM];
19
20 Vector();
21 Vector(double x1, double x2, double x3);
22 ~Vector();
23
24 double Distance(const Vector *y) const;
25 double DistanceSquared(const Vector *y) const;
26 double PeriodicDistance(const Vector *y, const double *cell_size) const;
27 double PeriodicDistanceSquared(const Vector *y, const double *cell_size) const;
28 double ScalarProduct(const Vector *y) const;
29 double Norm() const;
30 double NormSquared() const;
31 double Angle(const Vector *y) const;
32 bool IsZero() const;
33 bool IsOne() const;
34 bool IsNormalTo(const Vector *normal) const;
35
36 void AddVector(const Vector *y);
37 void SubtractVector(const Vector *y);
38 void CopyVector(const Vector *y);
39 void CopyVector(const Vector y);
40 void RotateVector(const Vector *y, const double alpha);
41 void VectorProduct(const Vector *y);
42 void ProjectOntoPlane(const Vector *y);
43 void ProjectIt(const Vector *y);
44 Vector Projection(const Vector *y) const;
45 void Zero();
46 void One(double one);
47 void Init(double x1, double x2, double x3);
48 void Normalize();
49 void Translate(const Vector *x);
50 void Mirror(const Vector *x);
51 void Scale(double **factor);
52 void Scale(double *factor);
53 void Scale(double factor);
54 void MatrixMultiplication(double *M);
55 double * InverseMatrix(double *A);
56 void InverseMatrixMultiplication(double *M);
57 void KeepPeriodic(ofstream *out, double *matrix);
58 void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
59 double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
60 bool GetIntersectionWithPlane(ofstream *out, Vector *PlaneNormal, Vector *PlaneOffset, Vector *Origin, Vector *LineVector);
61 bool GetIntersectionOfTwoLinesOnPlane(ofstream *out, Vector *Line1a, Vector *Line1b, Vector *Line2a, Vector *Line2b, const Vector *Normal = NULL);
62 bool GetOneNormalVector(const Vector *x1);
63 bool MakeNormalVector(const Vector *y1);
64 bool MakeNormalVector(const Vector *y1, const Vector *y2);
65 bool MakeNormalVector(const Vector *x1, const Vector *x2, const Vector *x3);
66 bool SolveSystem(Vector *x1, Vector *x2, Vector *y, double alpha, double beta, double c);
67 bool LSQdistance(Vector **vectors, int dim);
68 void AskPosition(double *cell_size, bool check);
69 bool Output(ofstream *out) const;
70 bool IsInParallelepiped(Vector offset, double *parallelepiped);
71};
72
73ostream & operator << (ostream& ost, const Vector &m);
74bool operator==(const Vector& a, const Vector& b);
75Vector& operator+=(Vector& a, const Vector& b);
76Vector& operator-=(Vector& a, const Vector& b);
77Vector& operator*=(Vector& a, const double m);
78Vector& operator*(const Vector& a, const double m);
79Vector& operator*(const double m, const Vector& a);
80Vector& operator+(const Vector& a, const Vector& b);
81Vector& operator-(const Vector& a, const Vector& b);
82
83// some algebraic matrix stuff
84#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
85#define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2)) //!< hard-coded determinant of a 2x2 matrix
86
87
88
89#endif /*VECTOR_HPP_*/
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