OpenMD 3.2
Molecular Dynamics in the Open
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SectionParserManager.hpp
1/*
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3 * reserved.
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31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the following paper when you publish your work:
33 *
34 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
35 *
36 * Good starting points for code and simulation methodology are:
37 *
38 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
39 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
40 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
41 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
42 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
43 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
44 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
45 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
46 */
47
48#ifndef IO_SECTIONPARSERMANAGER_HPP
49#define IO_SECTIONPARSERMANAGER_HPP
50
51#include <list>
52
53#include "io/SectionParser.hpp"
54
55namespace OpenMD {
56
58 int priority;
59 SectionParser* sectionParser;
60 int lineNo;
61 std::streampos offset;
62 bool isActive;
63 };
64
65 class SameSectionParserFunctor {
66 public:
67 SameSectionParserFunctor(const std::string& section) : section_(section) {}
68
69 bool operator()(SectionParserContext context) {
70 return context.sectionParser->getSectionName() == section_;
71 }
72
73 private:
74 std::string section_;
75 };
76 /**
77 * @class SectionParserManager SectionParserManager.hpp
78 * "io/SectionParserManager.hpp" SectionParserManager maintains a priority
79 * list
80 */
81 class SectionParserManager {
82 public:
83 using SectionParserContextList = std::list<SectionParserContext>;
84 using iterator = SectionParserContextList::iterator;
85 using const_iterator = SectionParserContextList::const_iterator;
86
87 SectionParserManager() : beginPriority_(0), priorityDifference_(100) {}
88 ~SectionParserManager();
89
90 void parse(std::istream& input, ForceField& ff);
91
92 void push_front(SectionParser* sp);
93
94 void push_back(SectionParser* sp);
95
96 void insert(SectionParser* sp, int priority);
97
98 const_iterator begin() const { return sectionParsers_.begin(); }
99
100 const_iterator end() const { return sectionParsers_.end(); }
101
102 private:
103 iterator findSectionParser(const std::string& sectionName);
104 const int beginPriority_;
105 int priorityDifference_;
106
107 SectionParserContextList sectionParsers_;
108 };
109} // namespace OpenMD
110
111#endif // IO_SECTIONPARSERMANAGER_HPP
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.