OpenMD 3.2
Molecular Dynamics in the Open
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PropertyMap.hpp
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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 PropertyMap.hpp
50 * @author tlin
51 * @date 09/21/2004
52 * @version 1.0
53 */
54
55#ifndef UTIL_PROPERTYMAP_HPP
56#define UTIL_PROPERTYMAP_HPP
57
58#include <map>
59#include <memory>
60#include <string>
61#include <vector>
62
63#include <utils/GenericData.hpp>
64
65namespace OpenMD {
66
67 /**
68 * @class PropertyMap
69 * PropertyMap class maintains a list of GenericData. Type of Property is
70 * actually GenericData.
71 */
73 public:
74 /** trivial constructor */
76
77 /**
78 * Virtual Destructor responsible for deleting all of the generc data in
79 * PropertyMap
80 */
81 virtual ~PropertyMap() = default;
82
83 /**
84 * Adds property into property map
85 *
86 * @param genData GenericData to be added into PropertyMap
87 *
88 * @see #removeProperty
89 * @see #clearProperties
90 */
91 void addProperty(std::shared_ptr<GenericData> genData);
92
93 /**
94 * Removes property from PropertyMap by name
95 *
96 * @param propName the name of property to be removed
97 *
98 * @see #addProperty
99 * @see #clearProperties
100 */
101 bool removeProperty(const std::string& propName);
102
103 /**
104 * Returns all names of properties
105 *
106 * @return all names of properties
107 */
108 std::vector<std::string> getPropertyNames();
109
110 /**
111 * Returns all of the properties in PropertyMap
112 *
113 * @return all of the properties in PropertyMap
114 *
115 * @see #getPropertyByName
116 */
117 std::vector<std::shared_ptr<GenericData>> getProperties();
118
119 /**
120 * Checks if property is in this PropertyMap
121 *
122 * @param propName name of property
123 *
124 * @return boolean
125 *
126 * @see #getProperties, #getPropertyByName
127 */
128 bool hasProperty(const std::string& propName);
129
130 /**
131 * Returns property
132 *
133 * @param propName name of property
134 *
135 * @return a pointer point to property with propName. If no property named
136 * propName exists, return NULL
137 *
138 * @see #getProperties
139 */
140 std::shared_ptr<GenericData> getPropertyByName(const std::string& propName);
141 // template<typename T = GenericData*> T getPropertyByName(std:std::string&
142 // propName);
143
144 protected:
145 std::map<std::string, std::shared_ptr<GenericData>> propMap_;
146
147 private:
148 /** prevent copy constructing */
149 PropertyMap(const PropertyMap&);
150
151 /** prevent copy assignment */
152 PropertyMap& operator=(const PropertyMap&);
153 };
154} // namespace OpenMD
155
156#endif // UTIL_PROPERTYMAP_HPP
virtual ~PropertyMap()=default
Virtual Destructor responsible for deleting all of the generc data in PropertyMap.
std::shared_ptr< GenericData > getPropertyByName(const std::string &propName)
Returns property.
std::vector< std::shared_ptr< GenericData > > getProperties()
Returns all of the properties in PropertyMap.
void addProperty(std::shared_ptr< GenericData > genData)
Adds property into property map.
bool removeProperty(const std::string &propName)
Removes property from PropertyMap by name.
PropertyMap()
trivial constructor
bool hasProperty(const std::string &propName)
Checks if property is in this PropertyMap.
std::vector< std::string > getPropertyNames()
Returns all names of properties.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.