OpenMD 3.0
Molecular Dynamics in the Open
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SuttonChenAdapter.hpp
1/*
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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#ifndef TYPES_SUTTONCHENADAPTER_HPP
46#define TYPES_SUTTONCHENADAPTER_HPP
47
48#include "types/AtomType.hpp"
49#include "utils/GenericData.hpp"
50
51using namespace std;
52namespace OpenMD {
53
54 string const SCtypeID = "SC";
55
57 RealType c;
58 RealType m;
59 RealType n;
60 RealType alpha;
61 RealType epsilon;
62 };
63
64 using SCAtypeData = SimpleTypeData<SCAtypeParameters>;
65
67 public:
68 SuttonChenAdapter(AtomType* AT) { at_ = AT; };
69
70 void makeSuttonChen(RealType c, RealType m, RealType n, RealType alpha,
71 RealType epsilon);
72
73 bool isSuttonChen();
74 RealType getC();
75 RealType getM();
76 RealType getN();
77 RealType getAlpha();
78 RealType getEpsilon();
79
80 private:
81 AtomType* at_;
82 SCAtypeParameters getSuttonChenParam();
83 };
84} // namespace OpenMD
85
86#endif
AtomType is what OpenMD looks to for unchanging data about an atom.
Definition AtomType.hpp:66
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.