| 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 |
+ |
|
| 28 |
+ |
if(lc.size() < 1){ |
| 29 |
+ |
cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << endl; |
| 30 |
+ |
exit(1); |
| 31 |
+ |
} |
| 32 |
+ |
else if (lc.size() > 1){ |
| 33 |
+ |
cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << endl; |
| 34 |
+ |
} |
| 35 |
+ |
|
| 36 |
+ |
latticeParam = lc[0]; |
| 37 |
+ |
|
| 38 |
+ |
cellLen.x = latticeParam; |
| 39 |
+ |
cellLen.y = latticeParam; |
| 40 |
+ |
cellLen.z = latticeParam; |
| 41 |
+ |
|
| 42 |
+ |
update(); |
| 43 |
+ |
} |
| 44 |
+ |
|
| 45 |
+ |
FCCLattice::FCCLattice() : CubicLattice(){ |
| 46 |
+ |
nCellSites = 4; |
| 47 |
+ |
cellSitesPos.resize(nCellSites); |
| 48 |
+ |
cellSitesOrt.resize(nCellSites); |
| 49 |
+ |
update(); |
| 50 |
+ |
|
| 51 |
+ |
} |
| 52 |
+ |
|
| 53 |
+ |
void FCCLattice::update(){ |
| 54 |
+ |
|
| 55 |
+ |
double cellLenOver2; |
| 56 |
+ |
double oneOverRoot3; |
| 57 |
+ |
|
| 58 |
+ |
cellLenOver2 = 0.5 * latticeParam; |
| 59 |
+ |
oneOverRoot3 = 1.0 / sqrt(3.0); |
| 60 |
+ |
|
| 61 |
+ |
// Molecule 1 |
| 62 |
+ |
cellSitesPos[0].x = 0.0; |
| 63 |
+ |
cellSitesPos[0].y = 0.0; |
| 64 |
+ |
cellSitesPos[0].z = 0.0; |
| 65 |
+ |
|
| 66 |
+ |
cellSitesOrt[0].x = oneOverRoot3; |
| 67 |
+ |
cellSitesOrt[0].y = oneOverRoot3; |
| 68 |
+ |
cellSitesOrt[0].z = oneOverRoot3; |
| 69 |
+ |
|
| 70 |
+ |
// Molecule 2 |
| 71 |
+ |
cellSitesPos[1].x = 0.0; |
| 72 |
+ |
cellSitesPos[1].y = cellLenOver2; |
| 73 |
+ |
cellSitesPos[1].z = cellLenOver2; |
| 74 |
+ |
|
| 75 |
+ |
cellSitesOrt[1].x = -oneOverRoot3; |
| 76 |
+ |
cellSitesOrt[1].y = oneOverRoot3; |
| 77 |
+ |
cellSitesOrt[1].z = -oneOverRoot3; |
| 78 |
+ |
|
| 79 |
+ |
// Molecule 3 |
| 80 |
+ |
cellSitesPos[2].x = cellLenOver2; |
| 81 |
+ |
cellSitesPos[2].y = cellLenOver2; |
| 82 |
+ |
cellSitesPos[2].z = 0.0; |
| 83 |
+ |
|
| 84 |
+ |
cellSitesOrt[2].x = oneOverRoot3; |
| 85 |
+ |
cellSitesOrt[2].y = -oneOverRoot3; |
| 86 |
+ |
cellSitesOrt[2].z = -oneOverRoot3; |
| 87 |
+ |
|
| 88 |
+ |
// Molecule 4 |
| 89 |
+ |
|
| 90 |
+ |
cellSitesPos[3].x = cellLenOver2; |
| 91 |
+ |
cellSitesPos[3].y = 0.0; |
| 92 |
+ |
cellSitesPos[3].z = cellLenOver2; |
| 93 |
+ |
|
| 94 |
+ |
cellSitesOrt[3].x = -oneOverRoot3; |
| 95 |
+ |
cellSitesOrt[3].y = oneOverRoot3; |
| 96 |
+ |
cellSitesOrt[3].z = oneOverRoot3; |
| 97 |
+ |
} |
| 98 |
+ |
|
