source: molecuilder/src/ellipsoid.hpp@ ef5521

Last change on this file since ef5521 was 834ff3, checked in by Frederik Heber <heber@…>, 16 years ago

Huge refactoring of Tesselation routines, but not finished yet.

  • new file tesselation.cpp with all of classes tesselation, Boundary..Set and CandidatesForTesselationOB
  • new file tesselationhelper.cpp with all auxiliary functions.
  • boundary.cpp just contains super functions, combininb molecule and Tesselation pointers
  • new pointer molecule::TesselStruct
  • PointMap, LineMap, TriangleMap DistanceMap have been moved from molecules.hpp to tesselation.hpp
  • new abstract class PointCloud and TesselPoint
  • atom inherits TesselPoint
  • molecule inherits PointCloud (i.e. a set of TesselPoints) and implements all virtual functions for the chained list
  • TriangleFilesWritten is thrown out, intermediate steps are written in find_nonconvex_border and not in find_next_triangle()
  • LinkedCell class uses TesselPoint as its nodes, i.e. as long as any class inherits TesselPoint, it may make use of LinkedCell as well and a PointCloud is used to initialize
  • class atom and bond definitions have been moved to own header files

NOTE: This is not bugfree yet. Tesselation of heptan produces way too many triangles, but runs without faults or leaks.
  • Property mode set to 100644
File size: 958 bytes
Line 
1/*
2 * ellipsoid.hpp
3 *
4 * Created on: Jan 20, 2009
5 * Author: heber
6 */
7
8#ifndef ELLIPSOID_HPP_
9#define ELLIPSOID_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "linkedcell.hpp"
17#include "vector.hpp"
18
19double SquaredDistanceToEllipsoid(Vector &x, Vector &EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
20double SumSquaredDistance (const gsl_vector * x, void * params);
21bool FitPointSetToEllipsoid(ofstream *out, Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
22void PickRandomPointSet(ofstream *out, class Tesselation *T, Vector *&x, size_t PointsToPick);
23void PickRandomNeighbouredPointSet(ofstream *out, class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick);
24void FindDistributionOfEllipsoids(ofstream *out, class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename);
25
26#endif /* ELLIPSOID_HPP_ */
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