OpenMD 3.2
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
IntegratorFactory.hpp
Go to the documentation of this file.
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/**
49 * @file IntegratorFactory.hpp
50 * @author Teng Lin
51 * @date 10/24/2004
52 * @version 1.0
53 */
54
55#ifndef INTEGRATORS_INTEGRATORFACTORY_HPP
56#define INTEGRATORS_INTEGRATORFACTORY_HPP
57
58#include <cassert>
59#include <iostream>
60#include <map>
61#include <string>
62#include <vector>
63
64namespace OpenMD {
65
66 // forward declaration
67 class Integrator;
69 class SimInfo;
70 /**
71 * @class IntegratorFactory
72 * Factory pattern and Singleton Pattern are used to define an interface for
73 * creating an Integrator.
74 */
75 class IntegratorFactory {
76 public:
77 using CreatorMapType = std::map<std::string, IntegratorCreator*>;
78 using IdentVectorType = std::vector<std::string>;
79 using IdentVectorIterator = std::vector<std::string>::iterator;
80
81 /**
82 * Returns an instance of Integrator factory
83 * @return an instance of Integrator factory
84 */
85
86 static IntegratorFactory& getInstance() {
87 static IntegratorFactory instance {};
88 return instance;
89 }
90
91 /**
92 * Registers a creator with a type identifier
93 * @return true if registration is successful, otherwise return false
94 * @param creator the object responsible for creating the concrete object
95 */
97
98 /**
99 * Unregisters the creator for the given type identifier. If the type
100 * identifier was previously registered, the function returns true.
101 * @return truethe type identifier was previously registered and the creator
102 * is removed, otherwise return false
103 * @param id the identification of the concrete object
104 */
105 bool unregisterIntegrator(const std::string& id);
106
107 /**
108 * Looks up the type identifier in the internal map. If it is found, it
109 * invokes the corresponding creator for the type identifier and returns its
110 * result.
111 * @return a pointer of the concrete object, return NULL if no creator is
112 * registed for creating this concrete object
113 * @param id the identification string of the concrete object
114 * @param info pointer to the concrete SimInfo object
115 */
116 Integrator* createIntegrator(const std::string& id, SimInfo* info);
117
118 /**
119 * Returns all of the registed type identifiers
120 * @return all of the registed type identifiers
121 */
122 IdentVectorType getIdents();
123
124 private:
125 IntegratorFactory() = default;
127
128 IntegratorFactory(const IntegratorFactory&) = delete;
129 IntegratorFactory& operator=(const IntegratorFactory&) = delete;
130
131 CreatorMapType creatorMap_;
132 };
133
134 /** write out all of the type identifiers to an output stream */
135 std::ostream& operator<<(std::ostream& o, IntegratorFactory& factory);
136} // namespace OpenMD
137
138#endif // INTEGRATORS_INTEGRATORFACTORY_HPP
Factory pattern and Singleton Pattern are used to define an interface for creating an Integrator.
bool unregisterIntegrator(const std::string &id)
Unregisters the creator for the given type identifier.
IdentVectorType getIdents()
Returns all of the registed type identifiers.
Integrator * createIntegrator(const std::string &id, SimInfo *info)
Looks up the type identifier in the internal map.
static IntegratorFactory & getInstance()
Returns an instance of Integrator factory.
bool registerIntegrator(IntegratorCreator *creator)
Registers a creator with a type identifier.
Declaration of the Integrator base class, which all other integrators inherit from.
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:96
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.