OpenMD 3.0
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
PropertyMap.cpp
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 appropriate papers when you publish your
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#include "utils/PropertyMap.hpp"
46
47#include <cassert>
48#include <memory>
49#include <utility>
50
51namespace OpenMD {
52
53 void PropertyMap::addProperty(std::shared_ptr<GenericData> genData) {
54 std::map<std::string, std::shared_ptr<GenericData>>::iterator iter;
55
56 iter = propMap_.find(genData->getID());
57
58 if (iter == propMap_.end()) {
59 propMap_.insert(std::make_pair(genData->getID(), genData));
60 } else {
61 iter->second = genData;
62 }
63 }
64
65 bool PropertyMap::removeProperty(const std::string& propName) {
66 std::map<std::string, std::shared_ptr<GenericData>>::iterator iter;
67
68 iter = propMap_.find(propName);
69
70 if (iter != propMap_.end()) {
71 propMap_.erase(iter);
72 return true;
73 } else {
74 // logger.warn("Can not find property with name: " + propName);
75 return false;
76 }
77 }
78
79 std::vector<std::string> PropertyMap::getPropertyNames() {
80 std::vector<std::string> propNames;
81 std::map<std::string, std::shared_ptr<GenericData>>::iterator iter;
82
83 for (iter = propMap_.begin(); iter != propMap_.end(); ++iter)
84 propNames.push_back(iter->first);
85
86 return propNames;
87 }
88
89 std::vector<std::shared_ptr<GenericData>> PropertyMap::getProperties() {
90 std::vector<std::shared_ptr<GenericData>> properties;
91 std::map<std::string, std::shared_ptr<GenericData>>::iterator iter;
92
93 for (iter = propMap_.begin(); iter != propMap_.end(); ++iter)
94 properties.push_back(iter->second);
95
96 return properties;
97 }
98
99 bool PropertyMap::hasProperty(const std::string& propName) {
100 std::map<std::string, std::shared_ptr<GenericData>>::iterator iter;
101
102 iter = propMap_.find(propName);
103
104 if (iter != propMap_.end())
105 return true;
106 else
107 return false;
108 }
109
110 std::shared_ptr<GenericData> PropertyMap::getPropertyByName(
111 const std::string& propName) {
112 std::map<std::string, std::shared_ptr<GenericData>>::iterator iter;
113
114 iter = propMap_.find(propName);
115
116 if (iter != propMap_.end())
117 return iter->second;
118 else
119 return NULL;
120 }
121
122} // namespace OpenMD
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.
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.