[5344e4] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2011 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /*
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| 9 | * LinkedCell_View.cpp
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| 10 | *
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| 11 | * Created on: Nov 15, 2011
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| 20 | #include "CodePatterns/MemDebug.hpp"
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| 21 |
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| 22 | #include "LinkedCell_View.hpp"
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| 23 |
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| 24 | #include "Atom/TesselPoint.hpp"
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| 25 | #include "LinearAlgebra/Vector.hpp"
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| 26 | #include "LinkedCell.hpp"
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| 27 | #include "LinkedCell_Model.hpp"
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| 28 |
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| 29 | using namespace LinkedCell;
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| 30 |
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| 31 | LinkedCell_View::LinkedCell_View(const LinkedCell_Model &_LC) :
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| 32 | LC(_LC)
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| 33 | {}
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| 34 |
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| 35 | LinkedCell_View::~LinkedCell_View()
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| 36 | {
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| 37 | }
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| 38 |
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| 39 | /** Return at least as many points as are inside a sphere of \a radius around \a center.
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| 40 | *
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| 41 | * \sa LinkedCell_View::getPointsInsideSphere()
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| 42 | *
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| 43 | * @param radius radius of sphere
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| 44 | * @param center center of sphere
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| 45 | * @return a list containing at least all points inside described sphere
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| 46 | */
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| 47 | LinkedList LinkedCell_View::getAllNeighbors(const double radius, const Vector ¢er) const
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| 48 | {
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| 49 | LinkedList TesselList; // we do not need a set, as nodes are uniquely associated to a cell.
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| 50 |
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| 51 | // get relative bounds
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| 52 | const tripleIndex step = LC.getStep(radius);
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| 53 | const tripleIndex index = LC.getIndexToVector(center);
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| 54 | LinkedCell_Model::LinkedCellNeighborhoodBounds neighbors =
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| 55 | LC.getNeighborhoodBounds(index, step);
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| 56 |
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| 57 | tripleIndex n;
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| 58 | for (n[0] = neighbors.first[0]; n[0] <= neighbors.second[0]; n[0]++)
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| 59 | for (n[1] = neighbors.first[1]; n[1] <= neighbors.second[1]; n[1]++)
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| 60 | for (n[2] = neighbors.first[2]; n[2] <= neighbors.second[2]; n[2]++) {
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| 61 | if (!LC.checkArrayBounds(n))
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| 62 | LC.applyBoundaryConditions(n);
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| 63 | const LinkedCell &List = LC.getCell(n);
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| 64 | //LOG(1, "Current cell is " << n[0] << ", " << n[1] << ", " << n[2] << " with No. " << index << ".");
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| 65 | for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++)
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| 66 | TesselList.push_back(*Runner);
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| 67 | }
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| 68 | return TesselList;
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| 69 | }
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| 70 |
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| 71 | LinkedList LinkedCell_View::getPointsInsideSphere(const double radius, const Vector ¢er) const
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| 72 | {
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| 73 | // get overly much points
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| 74 | const LinkedList TesselList = getAllNeighbors(radius, center);
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| 75 | LinkedList ReturnList;
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| 76 |
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| 77 | // remove all unnecessary ones
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| 78 | for (LinkedList::const_iterator iter = TesselList.begin(); iter != TesselList.end(); ++iter) {
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| 79 | if (center.DistanceSquared((*iter)->getPosition()) <= radius*radius)
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| 80 | ReturnList.push_back(*iter);
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| 81 | }
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| 82 |
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| 83 | return ReturnList;
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| 84 | }
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| 85 |
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