source: src/LinkedCell/LinkedCell_View.cpp@ 4459fc

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Last change on this file since 4459fc was 4459fc, checked in by Frederik Heber <heber@…>, 13 years ago

Refactored typedef tripleIndex into own structure.

  • we need the struct to accomodate some helpful operators.
  • Property mode set to 100644
File size: 2.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2011 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * LinkedCell_View.cpp
10 *
11 * Created on: Nov 15, 2011
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "LinkedCell_View.hpp"
23
24#include "Atom/TesselPoint.hpp"
25#include "LinearAlgebra/Vector.hpp"
26#include "LinkedCell.hpp"
27#include "LinkedCell_Model.hpp"
28#include "tripleIndex.hpp"
29
30using namespace LinkedCell;
31
32LinkedCell_View::LinkedCell_View(const LinkedCell_Model &_LC) :
33 LC(_LC)
34{}
35
36LinkedCell_View::~LinkedCell_View()
37{
38}
39
40/** Return at least as many points as are inside a sphere of \a radius around \a center.
41 *
42 * \sa LinkedCell_View::getPointsInsideSphere()
43 *
44 * @param radius radius of sphere
45 * @param center center of sphere
46 * @return a list containing at least all points inside described sphere
47 */
48LinkedList LinkedCell_View::getAllNeighbors(const double radius, const Vector &center) const
49{
50 LinkedList TesselList; // we do not need a set, as nodes are uniquely associated to a cell.
51
52 // get relative bounds
53 const tripleIndex step = LC.getStep(radius);
54 const tripleIndex index = LC.getIndexToVector(center);
55 LinkedCell_Model::LinkedCellNeighborhoodBounds neighbors =
56 LC.getNeighborhoodBounds(index, step);
57
58 tripleIndex n;
59 for (n[0] = neighbors.first[0]; n[0] <= neighbors.second[0]; n[0]++)
60 for (n[1] = neighbors.first[1]; n[1] <= neighbors.second[1]; n[1]++)
61 for (n[2] = neighbors.first[2]; n[2] <= neighbors.second[2]; n[2]++) {
62 if (!LC.checkArrayBounds(n))
63 LC.applyBoundaryConditions(n);
64 const LinkedCell &List = LC.getCell(n);
65 //LOG(1, "Current cell is " << n[0] << ", " << n[1] << ", " << n[2] << " with No. " << index << ".");
66 for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++)
67 TesselList.push_back(*Runner);
68 }
69 return TesselList;
70}
71
72LinkedList LinkedCell_View::getPointsInsideSphere(const double radius, const Vector &center) const
73{
74 // get overly much points
75 const LinkedList TesselList = getAllNeighbors(radius, center);
76 LinkedList ReturnList;
77
78 // remove all unnecessary ones
79 for (LinkedList::const_iterator iter = TesselList.begin(); iter != TesselList.end(); ++iter) {
80 if (center.DistanceSquared((*iter)->getPosition()) <= radius*radius)
81 ReturnList.push_back(*iter);
82 }
83
84 return ReturnList;
85}
86
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