OpenMD 3.0
Molecular Dynamics in the Open
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CubicLattice.cpp
1/*
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31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#include "lattice/CubicLattice.hpp"
46
47#include <cstdlib>
48
49namespace OpenMD {
50
51 CubicLattice::CubicLattice() {
52 latticeParam = 1.0;
53
54 cellLen[0] = latticeParam;
55 cellLen[1] = latticeParam;
56 cellLen[2] = latticeParam;
57 }
58
59 std::vector<RealType> CubicLattice::getLatticeConstant() {
60 std::vector<RealType> lc;
61
62 lc.push_back(cellLen.x());
63 return lc;
64 }
65
66 void CubicLattice::setLatticeConstant(const std::vector<RealType>& lc) {
67 if (lc.empty()) {
68 std::cerr
69 << "CubicLattice::setLatticeConstant Error: the lattice constant "
70 "vector is empty"
71 << std::endl;
72 exit(1);
73 } else if (lc.size() > 1) {
74 std::cerr << "CubicLattice::setLatticeConstant Warning: the size of "
75 "lattice constant "
76 "vector is "
77 << lc.size() << std::endl;
78 }
79
80 latticeParam = lc[0];
81
82 cellLen[0] = latticeParam;
83 cellLen[1] = latticeParam;
84 cellLen[2] = latticeParam;
85
86 update();
87 }
88
89} // namespace OpenMD
Real & x()
Returns reference of the first element of Vector3.
Definition Vector3.hpp:96
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.