# | Line 3 | Line 3 | static LatticeCreator<FCCLattice> *FCCLatticeCreator = | |
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3 | #include "LatticeCreator.hpp" | |
4 | ||
5 | static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType); | |
6 | < | static LatticeCreator<FCCLattice> *BCCLatticeCreator = new LatticeCreator<FCCLattice>(BCCLatticeType); |
7 | < | static LatticeCreator<FCCLattice> *HCPLatticeCreator = new LatticeCreator<FCCLattice>(HCPCLatticeType); |
8 | < | static LatticeCreator<FCCLattice> *OrthorhombicLattice = new LatticeCreator<FCCLattice>(OrthorhombicLatticeType); |
6 | > | //static LatticeCreator<FCCLattice> *BCCLatticeCreator = new LatticeCreator<FCCLattice>(BCCLatticeType); |
7 | > | //static LatticeCreator<FCCLattice> *HCPLatticeCreator = new LatticeCreator<FCCLattice>(HCPCLatticeType); |
8 | > | //static LatticeCreator<FCCLattice> *OrthorhombicLattice = new LatticeCreator<FCCLattice>(OrthorhombicLatticeType); |
9 | ||
10 | + | CubicLattice::CubicLattice(){ |
11 | + | latticeParam = 1.0; |
12 | + | |
13 | + | cellLen.x = latticeParam; |
14 | + | cellLen.y = latticeParam; |
15 | + | cellLen.z = latticeParam; |
16 | + | |
17 | + | } |
18 | ||
19 | + | vector<double> CubicLattice::getLatticeConstant(){ |
20 | + | vector<double> lc; |
21 | + | |
22 | + | lc.push_back(cellLen.x); |
23 | + | return lc; |
24 | + | } |
25 | ||
26 | + | void CubicLattice::setLatticeConstant(const vector<double>& lc){ |
27 | + | double latticeParam; |
28 | + | |
29 | + | if(lc.size() < 1){ |
30 | + | cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << endl; |
31 | + | exit(1); |
32 | + | } |
33 | + | else if (lc.size() > 1){ |
34 | + | cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << endl; |
35 | + | } |
36 | + | |
37 | + | latticeParam = lc[0]; |
38 | + | |
39 | + | cellLen.x = latticeParam; |
40 | + | cellLen.y = latticeParam; |
41 | + | cellLen.z = latticeParam; |
42 | + | |
43 | + | update(); |
44 | + | } |
45 | + | |
46 | + | FCCLattice::FCCLattice() : CubicLattice(){ |
47 | + | nCellSites = 4; |
48 | + | cellSitesPos.resize(nCellSites); |
49 | + | cellSitesOrt.resize(nCellSites); |
50 | + | update(); |
51 | + | |
52 | + | } |
53 | + | |
54 | + | void FCCLattice::update(){ |
55 | + | |
56 | + | double cellLenOver2; |
57 | + | double oneOverRoot3; |
58 | + | |
59 | + | cellLenOver2 = 0.5 * latticeParam; |
60 | + | oneOverRoot3 = 1.0 / sqrt(3.0); |
61 | + | |
62 | + | // Molecule 1 |
63 | + | cellSitesPos[0].x = 0.0; |
64 | + | cellSitesPos[0].y = 0.0; |
65 | + | cellSitesPos[0].z = 0.0; |
66 | + | |
67 | + | cellSitesOrt[0].x = oneOverRoot3; |
68 | + | cellSitesOrt[0].y = oneOverRoot3; |
69 | + | cellSitesOrt[0].z = oneOverRoot3; |
70 | + | |
71 | + | // Molecule 2 |
72 | + | cellSitesPos[1].x = 0.0; |
73 | + | cellSitesPos[1].y = cellLenOver2; |
74 | + | cellSitesPos[1].z = cellLenOver2; |
75 | + | |
76 | + | cellSitesOrt[1].x = -oneOverRoot3; |
77 | + | cellSitesOrt[1].y = oneOverRoot3; |
78 | + | cellSitesOrt[1].z = -oneOverRoot3; |
79 | + | |
80 | + | // Molecule 3 |
81 | + | cellSitesPos[2].x = cellLenOver2; |
82 | + | cellSitesPos[2].y = cellLenOver2; |
83 | + | cellSitesPos[2].z = 0.0; |
84 | + | |
85 | + | cellSitesOrt[2].x = oneOverRoot3; |
86 | + | cellSitesOrt[2].y = -oneOverRoot3; |
87 | + | cellSitesOrt[2].z = -oneOverRoot3; |
88 | + | |
89 | + | // Molecule 4 |
90 | + | |
91 | + | cellSitesPos[3].x = cellLenOver2; |
92 | + | cellSitesPos[3].y = 0.0; |
93 | + | cellSitesPos[3].z = cellLenOver2; |
94 | + | |
95 | + | cellSitesOrt[3].x = -oneOverRoot3; |
96 | + | cellSitesOrt[3].y = oneOverRoot3; |
97 | + | cellSitesOrt[3].z = oneOverRoot3; |
98 | + | } |
99 | + |
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