source: src/vector.hpp@ a306a2

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Last change on this file since a306a2 was e138de, checked in by Frederik Heber <heber@…>, 16 years ago

Huge change from ofstream * (const) out --> Log().

  • first shift was done via regular expressions
  • then via error messages from the code
  • note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
  • make check runs fine
  • MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100755
File size: 3.9 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(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 void InverseMatrixMultiplication(const double * const M);
65 void KeepPeriodic(const double * const matrix);
66 void LinearCombinationOfVectors(const Vector * const x1, const Vector * const x2, const Vector * const x3, const double * const factors);
67 double CutsPlaneAt(const Vector * const A, const Vector * const B, const Vector * const C) const;
68 bool GetIntersectionWithPlane(const Vector * const PlaneNormal, const Vector * const PlaneOffset, const Vector * const Origin, const Vector * const LineVector);
69 bool GetIntersectionOfTwoLinesOnPlane(const Vector * const Line1a, const Vector * const Line1b, const Vector * const Line2a, const Vector * const Line2b, const Vector *Normal = NULL);
70 bool GetOneNormalVector(const Vector * const x1);
71 bool MakeNormalVector(const Vector * const y1);
72 bool MakeNormalVector(const Vector * const y1, const Vector * const y2);
73 bool MakeNormalVector(const Vector * const x1, const Vector * const x2, const Vector * const x3);
74 bool SolveSystem(Vector * x1, Vector * x2, Vector * y, const double alpha, const double beta, const double c);
75 bool LSQdistance(const Vector ** vectors, int dim);
76 void AskPosition(const double * const cell_size, const bool check);
77 void Output() const;
78 bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
79 void WrapPeriodically(const double * const M, const double * const Minv);
80};
81
82ostream & operator << (ostream& ost, const Vector &m);
83bool operator==(const Vector& a, const Vector& b);
84Vector& operator+=(Vector& a, const Vector& b);
85Vector& operator-=(Vector& a, const Vector& b);
86Vector& operator*=(Vector& a, const double m);
87Vector& operator*(const Vector& a, const double m);
88Vector& operator*(const double m, const Vector& a);
89Vector& operator+(const Vector& a, const Vector& b);
90Vector& operator-(const Vector& a, const Vector& b);
91
92
93#endif /*VECTOR_HPP_*/
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