OpenMD
3.2
Molecular Dynamics in the Open
Toggle main menu visibility
Loading...
Searching...
No Matches
PropertyMap.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 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
65
namespace
OpenMD
{
66
67
/**
68
* @class PropertyMap
69
* PropertyMap class maintains a list of GenericData. Type of Property is
70
* actually GenericData.
71
*/
72
class
PropertyMap
{
73
public
:
74
/** trivial constructor */
75
PropertyMap
() {}
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
GenericData.hpp
OpenMD::PropertyMap::~PropertyMap
virtual ~PropertyMap()=default
Virtual Destructor responsible for deleting all of the generc data in PropertyMap.
OpenMD::PropertyMap::getPropertyByName
std::shared_ptr< GenericData > getPropertyByName(const std::string &propName)
Returns property.
Definition
PropertyMap.cpp:113
OpenMD::PropertyMap::getProperties
std::vector< std::shared_ptr< GenericData > > getProperties()
Returns all of the properties in PropertyMap.
Definition
PropertyMap.cpp:92
OpenMD::PropertyMap::addProperty
void addProperty(std::shared_ptr< GenericData > genData)
Adds property into property map.
Definition
PropertyMap.cpp:56
OpenMD::PropertyMap::removeProperty
bool removeProperty(const std::string &propName)
Removes property from PropertyMap by name.
Definition
PropertyMap.cpp:68
OpenMD::PropertyMap::PropertyMap
PropertyMap()
trivial constructor
Definition
PropertyMap.hpp:75
OpenMD::PropertyMap::hasProperty
bool hasProperty(const std::string &propName)
Checks if property is in this PropertyMap.
Definition
PropertyMap.cpp:102
OpenMD::PropertyMap::getPropertyNames
std::vector< std::string > getPropertyNames()
Returns all names of properties.
Definition
PropertyMap.cpp:82
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:63
utils
PropertyMap.hpp
Generated on
for OpenMD by
1.17.0