source: src/vector.hpp@ 21c017

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Last change on this file since 21c017 was 21c017, checked in by Frederik Heber <heber@…>, 16 years ago

molecule::CenterInBox puts atoms now periodically into the given box, new function molecule::TranslatePeriodically, BUGFIX: molecule::ReturnFullMatrixforSymmetrical()

  • molecule::CenterInBox() has no more a vector as a parameter, but instead enforces the periodicity of the simulation box, i.e. all atoms out of bounds are put back in with wrap-around at boundaries. Call of function was changed in everywhere.
  • in ParseCommandLineParameters() a SetBoxDimension was missing in certain Center...() commands.
  • new function molecule::TranslatePeriodically translates all atoms of a molecule while adhering to the periodicity of the domain
  • new function vector::InverseMatrix() returns the hard-encoded inverse of 3x3 real matrix
  • BUGFIX: molecule::ReturnFullMatrixforSymmetrical()'s assignment from 6-doubles to 9-doubles was all wrong (symmetric to full 3x3 matrix)
  • Property mode set to 100755
File size: 2.1 KB
RevLine 
[342f33f]1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
[e9b8bb]4class Vector;
[7d96c6]5
[342f33f]6/** Single vector.
7 * basically, just a x[3] but with helpful functions
8 */
[e4ea46]9class Vector {
[6ac7ee]10 public:
11 double x[NDIM];
12
13 Vector();
14 Vector(double x1, double x2, double x3);
15 ~Vector();
16
17 double Distance(const Vector *y) const;
18 double DistanceSquared(const Vector *y) const;
19 double PeriodicDistance(const Vector *y, const double *cell_size) const;
20 double PeriodicDistanceSquared(const Vector *y, const double *cell_size) const;
21 double ScalarProduct(const Vector *y) const;
22 double Projection(const Vector *y) const;
23 double Norm() const ;
24 double Angle(const Vector *y) const;
25
26 void AddVector(const Vector *y);
27 void SubtractVector(const Vector *y);
28 void CopyVector(const Vector *y);
29 void RotateVector(const Vector *y, const double alpha);
30 void VectorProduct(const Vector *y);
31 void ProjectOntoPlane(const Vector *y);
32 void Zero();
33 void One(double one);
34 void Init(double x1, double x2, double x3);
35 void Normalize();
36 void Translate(const Vector *x);
37 void Mirror(const Vector *x);
38 void Scale(double **factor);
39 void Scale(double *factor);
40 void Scale(double factor);
41 void MatrixMultiplication(double *M);
[21c017]42 double * InverseMatrix(double *A);
[6ac7ee]43 void InverseMatrixMultiplication(double *M);
44 void KeepPeriodic(ofstream *out, double *matrix);
45 void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
46 double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
47 bool GetOneNormalVector(const Vector *x1);
48 bool MakeNormalVector(const Vector *y1);
49 bool MakeNormalVector(const Vector *y1, const Vector *y2);
50 bool MakeNormalVector(const Vector *x1, const Vector *x2, const Vector *x3);
51 bool SolveSystem(Vector *x1, Vector *x2, Vector *y, double alpha, double beta, double c);
52 bool LSQdistance(Vector **vectors, int dim);
53 void AskPosition(double *cell_size, bool check);
54 bool Output(ofstream *out) const;
[342f33f]55};
56
[6ac7ee]57ostream & operator << (ostream& ost, Vector &m);
58//Vector& operator+=(Vector& a, const Vector& b);
59//Vector& operator*=(Vector& a, const double m);
60//Vector& operator*(const Vector& a, const double m);
61//Vector& operator+(const Vector& a, const Vector& b);
[342f33f]62
63#endif /*VECTOR_HPP_*/
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