OpenMD 3.0
Molecular Dynamics in the Open
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CaseConversion.hpp
1/*
2 * Copyright (c) 2004-present, The University of Notre Dame. All rights
3 * reserved.
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9 * this list of conditions and the following disclaimer.
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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#ifndef UTILS_CASECONVERSION_HPP
46#define UTILS_CASECONVERSION_HPP
47
48#include <algorithm>
49#include <cctype>
50#include <locale>
51
52namespace OpenMD {
53
54 template<typename Container>
55 void toLower(Container& cont, const std::locale& loc = std::locale()) {
56 std::transform(cont.begin(), cont.end(), cont.begin(),
57 [&loc](char c) { return std::tolower(c, loc); });
58 }
59
60 template<typename Container>
61 Container toLowerCopy(const Container& cont,
62 const std::locale& = std::locale()) {
63 Container result {cont};
64 toLower(result);
65
66 return result;
67 }
68
69 template<typename Container>
70 void toUpper(Container& cont, const std::locale& loc = std::locale()) {
71 std::transform(cont.begin(), cont.end(), cont.begin(),
72 [&loc](char c) { return std::toupper(c, loc); });
73 }
74
75 template<typename Container>
76 Container toUpperCopy(const Container& cont,
77 const std::locale& = std::locale()) {
78 Container result {cont};
79 toUpper(result);
80
81 return result;
82 }
83} // namespace OpenMD
84
85#endif
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.