source: src/vector.hpp@ 54a746

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Last change on this file since 54a746 was 54a746, checked in by Frederik Heber <heber@…>, 16 years ago

Incorporation of Unit test on class Vector.

  • new file leastsquaremin.[ch]pp has least square minimisation which is otherwise unclean between classes molecules and Vector

Unit test (later tests rely on good results of earlier ones)

changes to class Vector:

  • Vector::IsNull() -> IsZero()
  • new function Vector::IsOne() similar to IsZero()
  • BUGFIX: Vector::IsNULL() (thx to unit test :)
  • Tesselation::getAngle() changed due to above rename
  • Property mode set to 100755
File size: 3.1 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 Projection(const Vector *y) const;
30 double Norm() const;
31 double NormSquared() const;
32 double Angle(const Vector *y) const;
33 bool IsZero() const;
34 bool IsOne() const;
35
36 void AddVector(const Vector *y);
37 void SubtractVector(const Vector *y);
38 void CopyVector(const Vector *y);
39 void RotateVector(const Vector *y, const double alpha);
40 void VectorProduct(const Vector *y);
41 void ProjectOntoPlane(const Vector *y);
42 void Zero();
43 void One(double one);
44 void Init(double x1, double x2, double x3);
45 void Normalize();
46 void Translate(const Vector *x);
47 void Mirror(const Vector *x);
48 void Scale(double **factor);
49 void Scale(double *factor);
50 void Scale(double factor);
51 void MatrixMultiplication(double *M);
52 double * InverseMatrix(double *A);
53 void InverseMatrixMultiplication(double *M);
54 void KeepPeriodic(ofstream *out, double *matrix);
55 void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
56 double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
57 bool GetIntersectionWithPlane(ofstream *out, Vector *PlaneNormal, Vector *PlaneOffset, Vector *Origin, Vector *LineVector);
58 bool GetIntersectionOfTwoLinesOnPlane(ofstream *out, Vector *Line1a, Vector *Line1b, Vector *Line2a, Vector *Line2b, const Vector *Normal = NULL);
59 bool GetOneNormalVector(const Vector *x1);
60 bool MakeNormalVector(const Vector *y1);
61 bool MakeNormalVector(const Vector *y1, const Vector *y2);
62 bool MakeNormalVector(const Vector *x1, const Vector *x2, const Vector *x3);
63 bool SolveSystem(Vector *x1, Vector *x2, Vector *y, double alpha, double beta, double c);
64 bool LSQdistance(Vector **vectors, int dim);
65 void AskPosition(double *cell_size, bool check);
66 bool Output(ofstream *out) const;
67};
68
69ostream & operator << (ostream& ost, const Vector &m);
70Vector& operator+=(Vector& a, const Vector& b);
71Vector& operator-=(Vector& a, const Vector& b);
72Vector& operator*=(Vector& a, const double m);
73Vector& operator*(const Vector& a, const double m);
74Vector& operator*(const double m, const Vector& a);
75Vector& operator+(const Vector& a, const Vector& b);
76Vector& operator-(const Vector& a, const Vector& b);
77
78// some algebraic matrix stuff
79#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
80#define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2)) //!< hard-coded determinant of a 2x2 matrix
81
82
83
84#endif /*VECTOR_HPP_*/
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