OpenMD
3.2
Molecular Dynamics in the Open
Toggle main menu visibility
Loading...
Searching...
No Matches
SectionParserManager.hpp
1
/*
2
* Copyright (c) 2004-present, The University of Notre Dame. All rights
3
* reserved.
4
*
5
* Redistribution and use in source and binary forms, with or without
6
* modification, are permitted provided that the following conditions are met:
7
*
8
* 1. Redistributions of source code must retain the above copyright notice,
9
* this list of conditions and the following disclaimer.
10
*
11
* 2. Redistributions in binary form must reproduce the above copyright notice,
12
* this list of conditions and the following disclaimer in the documentation
13
* and/or other materials provided with the distribution.
14
*
15
* 3. Neither the name of the copyright holder nor the names of its
16
* contributors may be used to endorse or promote products derived from
17
* this software without specific prior written permission.
18
*
19
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
20
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
21
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
22
* ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
23
* LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
24
* CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
25
* SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
26
* INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
27
* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
28
* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
29
* POSSIBILITY OF SUCH DAMAGE.
30
*
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
55
namespace
OpenMD
{
56
57
struct
SectionParserContext
{
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
OpenMD::ForceField
Definition
ForceField.hpp:77
OpenMD::SectionParser
Definition
SectionParser.hpp:64
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:63
OpenMD::SectionParserContext
Definition
SectionParserManager.hpp:57
io
SectionParserManager.hpp
Generated on
for OpenMD by
1.17.0