| 1 |
gezelter |
482 |
/* |
| 2 |
|
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
|
* |
| 4 |
|
|
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
|
|
* non-exclusive, royalty free, license to use, modify and |
| 6 |
|
|
* redistribute this software in source and binary code form, provided |
| 7 |
|
|
* that the following conditions are met: |
| 8 |
|
|
* |
| 9 |
|
|
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
|
|
* publication of scientific results based in part on use of the |
| 11 |
|
|
* program. An acceptable form of acknowledgement is citation of |
| 12 |
|
|
* the article in which the program was described (Matthew |
| 13 |
|
|
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
|
|
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
|
|
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
|
|
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
|
|
* |
| 18 |
|
|
* 2. Redistributions of source code must retain the above copyright |
| 19 |
|
|
* notice, this list of conditions and the following disclaimer. |
| 20 |
|
|
* |
| 21 |
|
|
* 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
|
|
* notice, this list of conditions and the following disclaimer in the |
| 23 |
|
|
* documentation and/or other materials provided with the |
| 24 |
|
|
* distribution. |
| 25 |
|
|
* |
| 26 |
|
|
* This software is provided "AS IS," without a warranty of any |
| 27 |
|
|
* kind. All express or implied conditions, representations and |
| 28 |
|
|
* warranties, including any implied warranty of merchantability, |
| 29 |
|
|
* fitness for a particular purpose or non-infringement, are hereby |
| 30 |
|
|
* excluded. The University of Notre Dame and its licensors shall not |
| 31 |
|
|
* be liable for any damages suffered by licensee as a result of |
| 32 |
|
|
* using, modifying or distributing the software or its |
| 33 |
|
|
* derivatives. In no event will the University of Notre Dame or its |
| 34 |
|
|
* licensors be liable for any lost revenue, profit or data, or for |
| 35 |
|
|
* direct, indirect, special, consequential, incidental or punitive |
| 36 |
|
|
* damages, however caused and regardless of the theory of liability, |
| 37 |
|
|
* arising out of the use of or inability to use software, even if the |
| 38 |
|
|
* University of Notre Dame has been advised of the possibility of |
| 39 |
|
|
* such damages. |
| 40 |
|
|
*/ |
| 41 |
|
|
|
| 42 |
|
|
#include "lattice/Lattice.hpp" |
| 43 |
|
|
#include "lattice/LatticeFactory.hpp" |
| 44 |
|
|
#include "lattice/LatticeCreator.hpp" |
| 45 |
|
|
|
| 46 |
|
|
namespace oopse { |
| 47 |
|
|
|
| 48 |
|
|
static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType); |
| 49 |
|
|
|
| 50 |
|
|
CubicLattice::CubicLattice(){ |
| 51 |
|
|
latticeParam = 1.0; |
| 52 |
|
|
|
| 53 |
|
|
cellLen[0] = latticeParam; |
| 54 |
|
|
cellLen[1] = latticeParam; |
| 55 |
|
|
cellLen[2] = latticeParam; |
| 56 |
|
|
|
| 57 |
|
|
} |
| 58 |
|
|
|
| 59 |
|
|
std::vector<double> CubicLattice::getLatticeConstant(){ |
| 60 |
|
|
std::vector<double> lc; |
| 61 |
|
|
|
| 62 |
|
|
lc.push_back(cellLen.x()); |
| 63 |
|
|
return lc; |
| 64 |
|
|
} |
| 65 |
|
|
|
| 66 |
|
|
void CubicLattice::setLatticeConstant(const std::vector<double>& lc){ |
| 67 |
|
|
|
| 68 |
|
|
if(lc.size() < 1){ |
| 69 |
|
|
std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << std::endl; |
| 70 |
|
|
exit(1); |
| 71 |
|
|
} |
| 72 |
|
|
else if (lc.size() > 1){ |
| 73 |
|
|
std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << std::endl; |
| 74 |
|
|
} |
| 75 |
|
|
|
| 76 |
|
|
latticeParam = lc[0]; |
| 77 |
|
|
|
| 78 |
|
|
cellLen[0] = latticeParam; |
| 79 |
|
|
cellLen[1] = latticeParam; |
| 80 |
|
|
cellLen[2] = latticeParam; |
| 81 |
|
|
|
| 82 |
|
|
update(); |
| 83 |
|
|
} |
| 84 |
|
|
|
| 85 |
|
|
FCCLattice::FCCLattice() : CubicLattice(){ |
| 86 |
|
|
nCellSites = 4; |
| 87 |
|
|
cellSitesPos.resize(nCellSites); |
| 88 |
|
|
cellSitesOrt.resize(nCellSites); |
| 89 |
|
|
update(); |
| 90 |
|
|
|
| 91 |
|
|
} |
| 92 |
|
|
|
| 93 |
|
|
void FCCLattice::update(){ |
| 94 |
|
|
|
| 95 |
|
|
double cellLenOver2; |
| 96 |
|
|
double oneOverRoot3; |
| 97 |
|
|
|
| 98 |
|
|
cellLenOver2 = 0.5 * latticeParam; |
| 99 |
|
|
oneOverRoot3 = 1.0 / sqrt(3.0); |
| 100 |
|
|
|
| 101 |
|
|
// Molecule 1 |
| 102 |
|
|
cellSitesPos[0][0] = 0.0; |
| 103 |
|
|
cellSitesPos[0][1] = 0.0; |
| 104 |
|
|
cellSitesPos[0][2] = 0.0; |
| 105 |
|
|
|
| 106 |
|
|
cellSitesOrt[0][0] = oneOverRoot3; |
| 107 |
|
|
cellSitesOrt[0][1] = oneOverRoot3; |
| 108 |
|
|
cellSitesOrt[0][2] = oneOverRoot3; |
| 109 |
|
|
|
| 110 |
|
|
// Molecule 2 |
| 111 |
|
|
cellSitesPos[1][0] = 0.0; |
| 112 |
|
|
cellSitesPos[1][1] = cellLenOver2; |
| 113 |
|
|
cellSitesPos[1][2] = cellLenOver2; |
| 114 |
|
|
|
| 115 |
|
|
cellSitesOrt[1][0] = -oneOverRoot3; |
| 116 |
|
|
cellSitesOrt[1][1] = oneOverRoot3; |
| 117 |
|
|
cellSitesOrt[1][2] = -oneOverRoot3; |
| 118 |
|
|
|
| 119 |
|
|
// Molecule 3 |
| 120 |
|
|
cellSitesPos[2][0] = cellLenOver2; |
| 121 |
|
|
cellSitesPos[2][1] = cellLenOver2; |
| 122 |
|
|
cellSitesPos[2][2] = 0.0; |
| 123 |
|
|
|
| 124 |
|
|
cellSitesOrt[2][0] = oneOverRoot3; |
| 125 |
|
|
cellSitesOrt[2][1] = -oneOverRoot3; |
| 126 |
|
|
cellSitesOrt[2][2] = -oneOverRoot3; |
| 127 |
|
|
|
| 128 |
|
|
// Molecule 4 |
| 129 |
|
|
|
| 130 |
|
|
cellSitesPos[3][0] = cellLenOver2; |
| 131 |
|
|
cellSitesPos[3][1] = 0.0; |
| 132 |
|
|
cellSitesPos[3][2] = cellLenOver2; |
| 133 |
|
|
|
| 134 |
|
|
cellSitesOrt[3][0] = -oneOverRoot3; |
| 135 |
|
|
cellSitesOrt[3][1] = oneOverRoot3; |
| 136 |
|
|
cellSitesOrt[3][2] = oneOverRoot3; |
| 137 |
|
|
} |
| 138 |
|
|
|
| 139 |
|
|
} |
