1 |
tim |
1423 |
#include "Lattice.hpp" |
2 |
|
|
#include "LatticeFactory.hpp" |
3 |
|
|
#include "LatticeCreator.hpp" |
4 |
|
|
|
5 |
|
|
static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType); |
6 |
tim |
1427 |
//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 |
tim |
1423 |
|
10 |
tim |
1427 |
CubicLattice::CubicLattice(){ |
11 |
|
|
latticeParam = 1.0; |
12 |
|
|
|
13 |
|
|
cellLen.x = latticeParam; |
14 |
|
|
cellLen.y = latticeParam; |
15 |
|
|
cellLen.z = latticeParam; |
16 |
|
|
|
17 |
|
|
} |
18 |
tim |
1423 |
|
19 |
tim |
1427 |
vector<double> CubicLattice::getLatticeConstant(){ |
20 |
tim |
1429 |
vector<double> lc; |
21 |
tim |
1427 |
|
22 |
|
|
lc.push_back(cellLen.x); |
23 |
|
|
return lc; |
24 |
|
|
} |
25 |
tim |
1423 |
|
26 |
tim |
1427 |
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 |
|
|
|