source: src/LinkedCell/LinkedCell_View.cpp@ fbbcde

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

FIX: TestRunner is now compiled based on AM_CONDITIONAL set by HAVE_ECUT.

  • Property mode set to 100644
File size: 4.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 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 <algorithm>
25
26#include "CodePatterns/Assert.hpp"
27#include "CodePatterns/Log.hpp"
28
29#include "Atom/TesselPoint.hpp"
30#include "LinearAlgebra/Vector.hpp"
31#include "LinkedCell.hpp"
32#include "LinkedCell_Model.hpp"
33#include "LinkedCell_View_ModelWrapper.hpp"
34#include "tripleIndex.hpp"
35
36using namespace LinkedCell;
37
38// static multimap instance
39LinkedCell_View::ModelInstanceMap LinkedCell_View::RAIIMap;
40
41/** Constructor of class LinkedCell_View.
42 *
43 * We add ourselves to RAIIMap here.
44 */
45LinkedCell_View::LinkedCell_View(const LinkedCell_Model &_LC) :
46 LC( new LinkedCell_View_ModelWrapper(&_LC) )
47{
48 // add us to RAII counting map
49#ifndef NDEBUG
50 std::pair< ModelInstanceMap::iterator, bool> inserter =
51#endif
52 RAIIMap.insert( this );
53 ASSERT( inserter.second,
54 "LinkedCell_View::LinkedCell_View() - we "+toString(this)+" are already present in RAIIMap.");
55 LOG(3, "INFO: Placing instance "+toString(this)+" into RAIIMap.");
56}
57
58/** Copy Constructor of class LinkedCell_View.
59 *
60 * We add ourselves to RAIIMap here.
61 */
62LinkedCell_View::LinkedCell_View(const LinkedCell_View &_view) :
63 LC( new LinkedCell_View_ModelWrapper(_view.LC->getModel()) )
64{
65 if (this != &_view) {
66 // add us to RAII counting map
67 #ifndef NDEBUG
68 std::pair< ModelInstanceMap::iterator, bool> inserter =
69 #endif
70 RAIIMap.insert( this );
71 ASSERT( inserter.second,
72 "LinkedCell_View::LinkedCell_View(&view) - we "+toString(this)+" are already present in RAIIMap.");
73 LOG(3, "INFO: Placing instance "+toString(this)+" copied from "+toString(&_view)+" into RAIIMap.");
74 }
75}
76
77/** Destructor of class LinkedCell_View.
78 *
79 * We remove ourselves from RAIIMap here.
80 */
81LinkedCell_View::~LinkedCell_View()
82{
83 ModelInstanceMap::iterator iter = RAIIMap.find(this);
84 ASSERT( iter != RAIIMap.end(),
85 "LinkedCell_View::~LinkedCell_View() - there is no instance "
86 +toString(this)+" in RAIIMap.");
87 if (iter != RAIIMap.end()) {
88 RAIIMap.erase(iter);
89 LOG(3, "INFO: Removing instance "+toString(this)+" from RAIIMap.");
90 } else {
91 ELOG(1, "Failed to remove instance "+toString(this)+" from RAIIMap.");
92 }
93 delete LC;
94}
95
96/** Return at least as many points as are inside a sphere of \a radius around \a center.
97 *
98 * \sa LinkedCell_View::getPointsInsideSphere()
99 *
100 * @param radius radius of sphere
101 * @param center center of sphere
102 * @return a list containing at least all points inside described sphere
103 */
104LinkedList LinkedCell_View::getAllNeighbors(const double radius, const Vector &center) const
105{
106 LinkedList TesselList; // we do not need a set, as nodes are uniquely associated to a cell.
107
108 const LinkedCell_Model * const LCmodel = LC->getModel(); // get quick ref to model
109 // get relative bounds
110 const tripleIndex step = LCmodel->getStep(radius);
111 const tripleIndex index = LCmodel->getIndexToVector(center);
112 LinkedCell_Model::LinkedCellNeighborhoodBounds neighbors =
113 LCmodel->getNeighborhoodBounds(index, step);
114
115 tripleIndex n;
116 for (n[0] = 0; n[0] < neighbors.second[0]; n[0]++)
117 for (n[1] = 0; n[1] < neighbors.second[1]; n[1]++)
118 for (n[2] = 0; n[2] < neighbors.second[2]; n[2]++) {
119 tripleIndex absolute_n = neighbors.first + n;
120 if (!LCmodel->checkArrayBounds(absolute_n))
121 LCmodel->applyBoundaryConditions(absolute_n);
122 const LinkedCell &List = LCmodel->getCell(absolute_n);
123 LOG(3, "INFO: Current cell is " << neighbors.first << " plus " << n << ", yielding " << absolute_n << ".");
124 for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++)
125 TesselList.insert(*Runner);
126 }
127 return TesselList;
128}
129
130LinkedList LinkedCell_View::getPointsInsideSphere(const double radius, const Vector &center) const
131{
132 // get overly much points
133 const LinkedList TesselList = getAllNeighbors(radius, center);
134 LinkedList ReturnList;
135
136 // remove all unnecessary ones
137 for (LinkedList::const_iterator iter = TesselList.begin(); iter != TesselList.end(); ++iter) {
138 if (center.DistanceSquared((*iter)->getPosition()) <= radius*radius)
139 ReturnList.insert(*iter);
140 }
141
142 return ReturnList;
143}
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