OpenMD 3.0
Molecular Dynamics in the Open
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CompositeVisitor.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:
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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
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17 * this software without specific prior written permission.
18 *
19 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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21 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
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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 "visitors/CompositeVisitor.hpp"
46
47#include <cstring>
48
51
52namespace OpenMD {
53
54 CompositeVisitor::~CompositeVisitor() {
55 VisitorIterator i;
56 BaseVisitor* curVisitor;
57
58 for (curVisitor = beginVisitor(i); curVisitor; curVisitor = nextVisitor(i))
59 delete curVisitor;
60
61 visitorList.clear();
62 }
63 void CompositeVisitor::addVisitor(BaseVisitor* newVisitor, int priority) {
64 VisitorIterator i;
65 int curPriority;
66
67 for (i = visitorList.begin(); i != visitorList.end(); ++i) {
68 curPriority = (*i).second;
69 // if new visitor has higher priority, just insert it before current
70 // visitor
71 if (priority > curPriority) {
72 visitorList.insert(i, std::make_pair(newVisitor, priority));
73 }
74 }
75
76 // if new visitor has lowest priority, insert it at the end of the list
77 visitorList.insert(visitorList.end(), std::make_pair(newVisitor, priority));
78 }
79
80 BaseVisitor* CompositeVisitor::beginVisitor(VisitorIterator& i) {
81 i = visitorList.begin();
82 return i != visitorList.end() ? (*i).first : NULL;
83 }
84
85 BaseVisitor* CompositeVisitor::nextVisitor(VisitorIterator& i) {
86 ++i;
87 return i != visitorList.end() ? (*i).first : NULL;
88 }
89
90 void CompositeVisitor::visit(Atom* atom) {
91 VisitorIterator i;
92 BaseVisitor* curVisitor;
93
94 for (curVisitor = beginVisitor(i); curVisitor; curVisitor = nextVisitor(i))
95 atom->accept(curVisitor);
96 }
97
98 void CompositeVisitor::visit(DirectionalAtom* datom) {
99 VisitorIterator i;
100 BaseVisitor* curVisitor;
101
102 for (curVisitor = beginVisitor(i); curVisitor; curVisitor = nextVisitor(i))
103 datom->accept(curVisitor);
104 }
105 void CompositeVisitor::visit(RigidBody* rb) {
106 VisitorIterator i;
107 BaseVisitor* curVisitor;
108 std::vector<Atom*> myAtoms;
109 std::vector<Atom*>::iterator atomIter;
110
111 myAtoms = rb->getAtoms();
112
113 for (curVisitor = beginVisitor(i); curVisitor;
114 curVisitor = nextVisitor(i)) {
115 rb->accept(curVisitor);
116
117 for (atomIter = myAtoms.begin(); atomIter != myAtoms.end(); ++atomIter)
118 (*atomIter)->accept(curVisitor);
119 }
120 }
121
122 const std::string CompositeVisitor::toString() {
123 VisitorIterator i;
124 std::string result;
125 char buffer[65535];
126
127 snprintf(
128 buffer, 65535,
129 "******************************************************************\n");
130 result += buffer;
131
132 snprintf(buffer, 65535, "Visitor name: %s\n", visitorName.c_str());
133 result += buffer;
134
135 snprintf(
136 buffer, 65535,
137 "Visitor Description: visitor manager maintaining a priority list\n");
138 result += buffer;
139
140 snprintf(buffer, 65535, "visitors in current priority list:\n");
141 result += buffer;
142
143 for (i = visitorList.begin(); i != visitorList.end(); ++i) {
144 snprintf(buffer, 65535, "Priority = %d\tvisitor = %s\n", (*i).second,
145 ((*i).first->getVisitorName()).c_str());
146 result += buffer;
147 }
148
149 snprintf(buffer, 65535, "Detail information about every visitor:\n");
150
151 for (i = visitorList.begin(); i != visitorList.end(); ++i)
152 result += ((*i).first)->toString();
153
154 snprintf(
155 buffer, 65535,
156 "******************************************************************\n");
157 result += buffer;
158
159 return result;
160 }
161
162 void CompositeVisitor::update() {
163 VisitorIterator i;
164 BaseVisitor* curVisitor;
165
166 for (curVisitor = beginVisitor(i); curVisitor; curVisitor = nextVisitor(i))
167 curVisitor->update();
168 }
169
170} // namespace OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.