OpenMD 3.1
Molecular Dynamics in the Open
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OptimizationCreator.hpp
1/*
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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_OPTIMIZATIONCREATOR_HPP
46#define OPTIMIZATION_OPTIMIZATIONCREATOR_HPP
47
48#include <string>
49
51
52using namespace QuantLib;
53namespace OpenMD {
54
56 class SimInfo;
57
59 public:
60 OptimizationCreator(const std::string& ident) : ident_(ident) {}
61 virtual ~OptimizationCreator() {}
62 const std::string& getIdent() const { return ident_; }
63 virtual QuantLib::OptimizationMethod* create() const = 0;
64
65 private:
66 std::string ident_;
67 };
68
69 template<class ConcreteOptimization>
71 public:
72 OptimizationBuilder(const std::string& ident) :
73 OptimizationCreator(ident) {}
74 virtual QuantLib::OptimizationMethod* create() const {
75 return new ConcreteOptimization();
76 }
77 };
78} // namespace OpenMD
79
80#endif // OPTIMIZATIONS_OPTIMIZATIONCREATOR_HPP
Abstract optimization method class.
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.