source: molecuilder/src/vector.hpp@ 4e4940

Last change on this file since 4e4940 was 4e4940, checked in by Frederik Heber <heber@…>, 16 years ago

We are one step further in fixing the convex hull: There are two functions of Saskia Metzler missing, but then we may proceed with testing whether the simple correction scheme of the convex envelope works, but one thing: Right now we cannot associate a Tesselation to its molecule as the snake bites it's one tail. Hence, the next commit will consist of fixing this bad-OOP issue.

  • Makefile.am: Just some alphabetical resorting.
  • atom::atom() new copy constructor
  • builder.cpp: some output for cluster volume, molecule::AddCopyAtom() uses new copy constructor
  • FillBoxWithMolecule() - new function to fill the remainder of the simulation box with some given filler molecules. Makes explicit use of the tesselated surfaces
  • find_convex_border() - InsertStraddlingPoints() and CorrectConcaveBaselines() is called to correct for atoms outside the envelope and caused-by concave points
  • Tesselation::InsertStraddlingPoints() enlarges the envelope for all atoms found outside, Tesselation::CorrectConcaveBaselines() corrects all found baselines if the adjacent triangles are concave by flipping.
  • boundary.cpp: Lots of helper routines for stuff further below:
  • The following routines are needed to check whether point is in- or outside:
  • FIX: Tesselation::AddPoint() - newly created BoundaryPoint is removed if already present.

Problem: We want to associate a Tesselation class with each molecule class. However, so far we have to know about atoms and bond and molecules inside the Tesselation. We have to remove this dependency and create some intermediate class which enables/encapsulates the access to Vectors, e.g. hidden inside the atom class. This is also good OOP! The Tesselation also only needs a set of Vectors, not more!
  • Property mode set to 100755
File size: 2.5 KB
Line 
1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
4class Vector;
5
6/** Single vector.
7 * basically, just a x[3] but with helpful functions
8 */
9class Vector {
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 NormSquared() const;
25 double Angle(const Vector *y) const;
26
27 void AddVector(const Vector *y);
28 void SubtractVector(const Vector *y);
29 void CopyVector(const Vector *y);
30 void RotateVector(const Vector *y, const double alpha);
31 void VectorProduct(const Vector *y);
32 void ProjectOntoPlane(const Vector *y);
33 void Zero();
34 void One(double one);
35 void Init(double x1, double x2, double x3);
36 void Normalize();
37 void Translate(const Vector *x);
38 void Mirror(const Vector *x);
39 void Scale(double **factor);
40 void Scale(double *factor);
41 void Scale(double factor);
42 void MatrixMultiplication(double *M);
43 double * InverseMatrix(double *A);
44 void InverseMatrixMultiplication(double *M);
45 void KeepPeriodic(ofstream *out, double *matrix);
46 void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
47 double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
48 bool GetIntersectionWithPlane(ofstream *out, Vector *PlaneNormal, Vector *PlaneOffset, Vector *LineVector, Vector *LineVector2);
49 bool GetIntersectionOfTwoLinesOnPlane(ofstream *out, Vector *Line1a, Vector *Line1b, Vector *Line2a, Vector *Line2b);
50 bool GetOneNormalVector(const Vector *x1);
51 bool MakeNormalVector(const Vector *y1);
52 bool MakeNormalVector(const Vector *y1, const Vector *y2);
53 bool MakeNormalVector(const Vector *x1, const Vector *x2, const Vector *x3);
54 bool SolveSystem(Vector *x1, Vector *x2, Vector *y, double alpha, double beta, double c);
55 bool LSQdistance(Vector **vectors, int dim);
56 void AskPosition(double *cell_size, bool check);
57 bool Output(ofstream *out) const;
58};
59
60ostream & operator << (ostream& ost, Vector &m);
61//Vector& operator+=(Vector& a, const Vector& b);
62//Vector& operator*=(Vector& a, const double m);
63//Vector& operator*(const Vector& a, const double m);
64//Vector& operator+(const Vector& a, const Vector& b);
65
66#endif /*VECTOR_HPP_*/
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