OpenMD 3.1
Molecular Dynamics in the Open
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BaseVisitor.hpp
1/*
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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#ifndef VISITORS_BASEVISITOR_HPP
46#define VISITORS_BASEVISITOR_HPP
47
48#include <cstdio>
49#include <iostream>
50#include <string>
51
52namespace OpenMD {
53
54 class Atom;
55 class DirectionalAtom;
56 class RigidBody;
57 class Bond;
58 class Bend;
59 class Torsion;
60 class Inversion;
61 class SimInfo;
62
64 public:
65 virtual ~BaseVisitor() {}
66 virtual void visit(Atom*) {}
67 virtual void visit(DirectionalAtom*) {}
68 virtual void visit(RigidBody*) {}
69 virtual void visit(Bond*) {}
70 virtual void visit(Bend*) {}
71 virtual void visit(Torsion*) {}
72 virtual void visit(Inversion*) {}
73
74 virtual void update() {}
75
76 const std::string& getVisitorName() { return visitorName; }
77 virtual const std::string toString() {
78 std::string result;
79 char buffer[65535];
80
81 snprintf(buffer, 65535,
82 "--------------------------------------------------------"
83 "----------\n");
84 result += buffer;
85
86 snprintf(buffer, 65535, "Visitor name: %s\n", visitorName.c_str());
87 result += buffer;
88
89 snprintf(buffer, 65535,
90 "--------------------------------------------------------"
91 "----------\n");
92 result += buffer;
93
94 return result;
95 }
96
97 protected:
98 BaseVisitor() {}
99
100 std::string visitorName;
101 };
102} // namespace OpenMD
103
104#endif
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.