OpenMD 3.0
Molecular Dynamics in the Open
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UreyBradleyBendType.hpp
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43 */
44
45/**
46 * @file UreyBradleyBendType.hpp
47 * @author tlin
48 * @date 11/01/2004
49 * @version 1.0
50 */
51
52#ifndef TYPES_UREYBRADLEYBENDTYPE_HPP
53#define TYPES_UREYBRADLEYBENDTYPE_HPP
54
56#include "types/HarmonicBondType.hpp"
57
58namespace OpenMD {
59 /**
60 * @class UreyBradleyBendType
61 *
62 * @todo documentation
63 */
65 public:
66 UreyBradleyBendType(RealType theta0, RealType ktheta, RealType s0,
67 RealType kub) :
68 HarmonicBendType(theta0, ktheta),
69 hbt_(HarmonicBondType(s0, kub)) {}
70
71 RealType getUBForceConstant() { return hbt_.getForceConstant(); }
72
73 void setUBForceConstant(RealType kub) { hbt_.setForceConstant(kub); }
74
75 RealType getUBLength() { return hbt_.getEquilibriumBondLength(); }
76
77 void setUBLength(RealType s) { hbt_.setEquilibriumBondLength(s); }
78
79 HarmonicBondType* getHarmonicBondType() { return &hbt_; }
80
81 private:
83 };
84} // namespace OpenMD
85
86#endif // TYPES_UREYBRADLEYBENDTYPE_HPP
HarmonicBondType is the basic OpenMD bond type.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.