OpenMD 3.0
Molecular Dynamics in the Open
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Lattice.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/Lattice.hpp"
46
47namespace OpenMD {
48 void Lattice::getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx,
49 int ny, int nz) {
50 latticePos.resize(nCellSites);
51
52 for (int i = 0; i < nCellSites; i++) {
53 latticePos[i][0] =
54 origin[0] + cellSitesPos[i][0] + cellLen[0] * (RealType(nx) - 0.5);
55 latticePos[i][1] =
56 origin[1] + cellSitesPos[i][1] + cellLen[1] * (RealType(ny) - 0.5);
57 latticePos[i][2] =
58 origin[2] + cellSitesPos[i][2] + cellLen[2] * (RealType(nz) - 0.5);
59 }
60 }
61
62} // namespace OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.