OpenMD 3.0
Molecular Dynamics in the Open
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OptimizationFactory.hpp
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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 OPTIMIZATION_OPTIMIZATIONFACTORY_HPP
46#define OPTIMIZATION_OPTIMIZATIONFACTORY_HPP
47
48#include <cassert>
49#include <iostream>
50#include <map>
51#include <string>
52#include <vector>
53
55
56using namespace QuantLib;
57namespace OpenMD {
58
59 // forward declaration
60 class OptimizationCreator;
61 class SimInfo;
62
63 /**
64 * @class OptimizationFactory
65 * Factory pattern and Singleton Pattern are used to define an interface for
66 * creating an Optimization.
67 */
69 public:
70 using CreatorMapType = std::map<std::string, OptimizationCreator*>;
71 using IdentVectorType = std::vector<std::string>;
72 using IdentVectorIterator = std::vector<std::string>::iterator;
73
74 /**
75 * Returns an instance of Optimization factory
76 * @return an instance of Optimization factory
77 */
79 static OptimizationFactory instance {};
80 return instance;
81 }
82
83 /**
84 * Registers a creator with a type identifier
85 * @return true if registration is succeed, otherwise return false
86 * @param creator the object responsible to create the concrete object
87 */
89
90 /**
91 * Unregisters the creator for the given type identifier. If the type
92 * identifier was previously registered, the function returns true.
93 * @return truethe type identifier was previously registered and the creator
94 * is removed, otherwise return false
95 * @param id the identification of the concrete object
96 */
97
98 bool unregisterOptimization(const std::string& id);
99
100 /**
101 * Looks up the type identifier in the internal map. If it is found, it
102 * invokes the corresponding creator for the type identifier and returns its
103 * result.
104 * @return a pointer of the concrete object, return NULL if no creator is
105 * registed for creating this concrete object
106 * @param id the identification of the concrete object
107 * @param info pointer to the SimInfo object
108 */
110 SimInfo* info);
111
112 /**
113 * Returns all of the registed type identifiers
114 * @return all of the registed type identifiers
115 */
116 IdentVectorType getIdents();
117
118 private:
119 OptimizationFactory() = default;
121
123 OptimizationFactory& operator=(const OptimizationFactory&) = delete;
124
125 CreatorMapType creatorMap_;
126 };
127
128 /** write out all of the type identifiers to an output stream */
129 std::ostream& operator<<(std::ostream& o, OptimizationFactory& factory);
130} // namespace OpenMD
131
132#endif // OPTIMIZATIONS_OPTIMIZATIONFACTORY_HPP
Abstract optimization method class.
Factory pattern and Singleton Pattern are used to define an interface for creating an Optimization.
IdentVectorType getIdents()
Returns all of the registed type identifiers.
static OptimizationFactory & getInstance()
Returns an instance of Optimization factory.
bool unregisterOptimization(const std::string &id)
Unregisters the creator for the given type identifier.
QuantLib::OptimizationMethod * createOptimization(const std::string &id, SimInfo *info)
Looks up the type identifier in the internal map.
bool registerOptimization(OptimizationCreator *creator)
Registers a creator with a type identifier.
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
Abstract class for constrained optimization method.
Definition Method.hpp:36
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.