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root/group/branches/new_design/OOPSE-3.0/src/applications/simpleBuilder/Lattice.cpp
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Comparing branches/new_design/OOPSE-3.0/src/applications/simpleBuilder/Lattice.cpp (file contents):
Revision 1902 by tim, Wed Dec 15 22:34:41 2004 UTC vs.
Revision 1903 by tim, Thu Jan 6 00:16:07 2005 UTC

# Line 9 | Line 9 | CubicLattice::CubicLattice(){
9   CubicLattice::CubicLattice(){
10    latticeParam = 1.0;
11    
12 <  cellLen.x = latticeParam;
13 <  cellLen.y = latticeParam;
14 <  cellLen.z = latticeParam;
12 >  cellLen[0] = latticeParam;
13 >  cellLen[1] = latticeParam;
14 >  cellLen[2] = latticeParam;
15    
16   }
17  
18   std::vector<double> CubicLattice::getLatticeConstant(){
19     std::vector<double> lc;
20    
21 <  lc.push_back(cellLen.x);
21 >  lc.push_back(cellLen.x());
22    return lc;
23   }
24  
# Line 34 | Line 34 | void CubicLattice::setLatticeConstant(const  std::vect
34    
35    latticeParam = lc[0];
36    
37 <  cellLen.x = latticeParam;
38 <  cellLen.y = latticeParam;
39 <  cellLen.z = latticeParam;
37 >  cellLen[0] = latticeParam;
38 >  cellLen[1] = latticeParam;
39 >  cellLen[2] = latticeParam;
40    
41    update();
42   }
# Line 58 | Line 58 | void FCCLattice::update(){
58    oneOverRoot3 = 1.0 / sqrt(3.0);
59  
60    // Molecule 1
61 <  cellSitesPos[0].x = 0.0;
62 <  cellSitesPos[0].y = 0.0;
63 <  cellSitesPos[0].z = 0.0;
61 >  cellSitesPos[0][0] = 0.0;
62 >  cellSitesPos[0][1] = 0.0;
63 >  cellSitesPos[0][2] = 0.0;
64    
65 <   cellSitesOrt[0].x = oneOverRoot3;
66 <   cellSitesOrt[0].y = oneOverRoot3;
67 <   cellSitesOrt[0].z = oneOverRoot3;
65 >   cellSitesOrt[0][0] = oneOverRoot3;
66 >   cellSitesOrt[0][1] = oneOverRoot3;
67 >   cellSitesOrt[0][2] = oneOverRoot3;
68  
69    // Molecule 2  
70 <  cellSitesPos[1].x   = 0.0;
71 <  cellSitesPos[1].y   = cellLenOver2;
72 <  cellSitesPos[1].z   = cellLenOver2;
70 >  cellSitesPos[1][0]   = 0.0;
71 >  cellSitesPos[1][1]   = cellLenOver2;
72 >  cellSitesPos[1][2]   = cellLenOver2;
73  
74 <  cellSitesOrt[1].x = -oneOverRoot3;
75 <  cellSitesOrt[1].y = oneOverRoot3;
76 <  cellSitesOrt[1].z = -oneOverRoot3;
74 >  cellSitesOrt[1][0] = -oneOverRoot3;
75 >  cellSitesOrt[1][1] = oneOverRoot3;
76 >  cellSitesOrt[1][2] = -oneOverRoot3;
77    
78    // Molecule 3
79 <  cellSitesPos[2].x   = cellLenOver2;
80 <  cellSitesPos[2].y   = cellLenOver2;
81 <  cellSitesPos[2].z   = 0.0;
79 >  cellSitesPos[2][0]   = cellLenOver2;
80 >  cellSitesPos[2][1]   = cellLenOver2;
81 >  cellSitesPos[2][2]   = 0.0;
82  
83 <  cellSitesOrt[2].x = oneOverRoot3;
84 <  cellSitesOrt[2].y = -oneOverRoot3;
85 <  cellSitesOrt[2].z = -oneOverRoot3;
83 >  cellSitesOrt[2][0] = oneOverRoot3;
84 >  cellSitesOrt[2][1] = -oneOverRoot3;
85 >  cellSitesOrt[2][2] = -oneOverRoot3;
86  
87    // Molecule 4
88  
89 <  cellSitesPos[3].x   = cellLenOver2;
90 <  cellSitesPos[3].y   = 0.0;
91 <  cellSitesPos[3].z   = cellLenOver2;
89 >  cellSitesPos[3][0]   = cellLenOver2;
90 >  cellSitesPos[3][1]   = 0.0;
91 >  cellSitesPos[3][2]   = cellLenOver2;
92  
93 <  cellSitesOrt[3].x = -oneOverRoot3;
94 <  cellSitesOrt[3].y = oneOverRoot3;
95 <  cellSitesOrt[3].z = oneOverRoot3;
93 >  cellSitesOrt[3][0] = -oneOverRoot3;
94 >  cellSitesOrt[3][1] = oneOverRoot3;
95 >  cellSitesOrt[3][2] = oneOverRoot3;
96   }
97  
98   }

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