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