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root/group/trunk/OOPSE-4/src/lattice/Lattice.cpp
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Comparing trunk/OOPSE-4/src/lattice/Lattice.cpp (file contents):
Revision 2179 by gezelter, Tue Apr 12 21:27:33 2005 UTC vs.
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 40 | Line 40
40   */
41  
42   #include "lattice/Lattice.hpp"
43 – #include "lattice/LatticeFactory.hpp"
44 – #include "lattice/LatticeCreator.hpp"
43  
44 < namespace oopse {
44 > namespace oopse{
45 >  void Lattice::getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz){
46  
47 < static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType);
47 >    latticePos.resize(nCellSites);
48 >                                                          
49 >    for( int i=0;i < nCellSites;i++){
50  
51 < CubicLattice::CubicLattice(){
52 <  latticeParam = 1.0;
53 <  
54 <  cellLen[0] = latticeParam;
54 <  cellLen[1] = latticeParam;
55 <  cellLen[2] = latticeParam;
56 <  
57 < }
51 >      latticePos[i][0] = origin[0] + cellSitesPos[i][0] + cellLen[0] * (RealType(nx) - 0.5);
52 >      latticePos[i][1] = origin[1] + cellSitesPos[i][1] + cellLen[1] * (RealType(ny) - 0.5);
53 >      latticePos[i][2] = origin[2] + cellSitesPos[i][2] + cellLen[2] * (RealType(nz) - 0.5);    
54 >    }
55  
59 – std::vector<double> CubicLattice::getLatticeConstant(){
60 –   std::vector<double> lc;
61 –  
62 –  lc.push_back(cellLen.x());
63 –  return lc;
64 – }
65 –
66 – void CubicLattice::setLatticeConstant(const  std::vector<double>& lc){
67 –  
68 –  if(lc.size() < 1){
69 –    std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector  is 0" << std::endl;
70 –    exit(1);
56    }
72 –  else if (lc.size() > 1){
73 –    std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector  is " << lc.size() << std::endl;
74 –  }
75 –  
76 –  latticeParam = lc[0];
77 –  
78 –  cellLen[0] = latticeParam;
79 –  cellLen[1] = latticeParam;
80 –  cellLen[2] = latticeParam;
81 –  
82 –  update();
83 – }
57  
85 – FCCLattice::FCCLattice() : CubicLattice(){
86 –  nCellSites = 4;
87 –  cellSitesPos.resize(nCellSites);
88 –  cellSitesOrt.resize(nCellSites);
89 –  update();
90 –
58   }
92 –
93 – void FCCLattice::update(){
94 –
95 –  double cellLenOver2;
96 –  double oneOverRoot3;
97 –
98 –  cellLenOver2  = 0.5 * latticeParam;
99 –  oneOverRoot3 = 1.0 / sqrt(3.0);
100 –
101 –  // Molecule 1
102 –  cellSitesPos[0][0] = 0.0;
103 –  cellSitesPos[0][1] = 0.0;
104 –  cellSitesPos[0][2] = 0.0;
105 –  
106 –   cellSitesOrt[0][0] = oneOverRoot3;
107 –   cellSitesOrt[0][1] = oneOverRoot3;
108 –   cellSitesOrt[0][2] = oneOverRoot3;
109 –
110 –  // Molecule 2  
111 –  cellSitesPos[1][0]   = 0.0;
112 –  cellSitesPos[1][1]   = cellLenOver2;
113 –  cellSitesPos[1][2]   = cellLenOver2;
114 –
115 –  cellSitesOrt[1][0] = -oneOverRoot3;
116 –  cellSitesOrt[1][1] = oneOverRoot3;
117 –  cellSitesOrt[1][2] = -oneOverRoot3;
118 –  
119 –  // Molecule 3
120 –  cellSitesPos[2][0]   = cellLenOver2;
121 –  cellSitesPos[2][1]   = cellLenOver2;
122 –  cellSitesPos[2][2]   = 0.0;
123 –
124 –  cellSitesOrt[2][0] = oneOverRoot3;
125 –  cellSitesOrt[2][1] = -oneOverRoot3;
126 –  cellSitesOrt[2][2] = -oneOverRoot3;
127 –
128 –  // Molecule 4
129 –
130 –  cellSitesPos[3][0]   = cellLenOver2;
131 –  cellSitesPos[3][1]   = 0.0;
132 –  cellSitesPos[3][2]   = cellLenOver2;
133 –
134 –  cellSitesOrt[3][0] = -oneOverRoot3;
135 –  cellSitesOrt[3][1] = oneOverRoot3;
136 –  cellSitesOrt[3][2] = oneOverRoot3;
137 – }
138 –
139 – }

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