OpenMD 3.0
Molecular Dynamics in the Open
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EAMAtomTypesSectionParser.hpp
1/*
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32 * research, please cite the appropriate papers when you publish your
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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 IO_EAMATOMTYPESSECTIONPARSER_HPP
46#define IO_EAMATOMTYPESSECTIONPARSER_HPP
47
48#include "io/ForceFieldOptions.hpp"
49#include "io/SectionParser.hpp"
50#include "types/EAMAdapter.hpp"
51
52namespace OpenMD {
53
54 /**
55 * @class EAMAtomTypesSectionParser EAMAtomTypesSectionParser.hpp
56 * "io/EAMAtomTypesSectionParser.hpp"
57 */
59 public:
61
62 private:
63 virtual void parseLine(ForceField& ff, const std::string& line, int lineNo);
64 void parseFuncflFile(ForceField& ff, EAMAdapter ea,
65 const std::string& funcflFile, int iden);
66 void parseEAMArray(std::istream& input, std::vector<RealType>& array,
67 int num);
68 ForceFieldOptions& options_;
69 RealType eus_; // Energy unit scaling
70 RealType dus_; // Distance unit scaling
71 };
72} // namespace OpenMD
73
74#endif // IO_EAMATOMTYPESSECTIONPARSER_HPP
"io/EAMAtomTypesSectionParser.hpp"
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.