OpenMD 3.1
Molecular Dynamics in the Open
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SectionParserManager.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 IO_SECTIONPARSERMANAGER_HPP
46#define IO_SECTIONPARSERMANAGER_HPP
47
48#include <list>
49
50#include "io/SectionParser.hpp"
51
52namespace OpenMD {
53
55 int priority;
56 SectionParser* sectionParser;
57 int lineNo;
58 std::streampos offset;
59 bool isActive;
60 };
61
63 public:
64 SameSectionParserFunctor(const std::string& section) : section_(section) {}
65
66 bool operator()(SectionParserContext context) {
67 return context.sectionParser->getSectionName() == section_;
68 }
69
70 private:
71 std::string section_;
72 };
73 /**
74 * @class SectionParserManager SectionParserManager.hpp
75 * "io/SectionParserManager.hpp" SectionParserManager maintains a priority
76 * list
77 */
79 public:
80 using SectionParserContextList = std::list<SectionParserContext>;
81 using iterator = SectionParserContextList::iterator;
82 using const_iterator = SectionParserContextList::const_iterator;
83
84 SectionParserManager() : beginPriority_(0), priorityDifference_(100) {}
86
87 void parse(std::istream& input, ForceField& ff);
88
89 void push_front(SectionParser* sp);
90
91 void push_back(SectionParser* sp);
92
93 void insert(SectionParser* sp, int priority);
94
95 const_iterator begin() const { return sectionParsers_.begin(); }
96
97 const_iterator end() const { return sectionParsers_.end(); }
98
99 private:
100 iterator findSectionParser(const std::string& sectionName);
101 const int beginPriority_;
102 int priorityDifference_;
103
104 SectionParserContextList sectionParsers_;
105 };
106} // namespace OpenMD
107
108#endif // IO_SECTIONPARSERMANAGER_HPP
"io/SectionParserManager.hpp" SectionParserManager maintains a priority list
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.