OpenMD 3.0
Molecular Dynamics in the Open
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QuarticTorsionType.hpp
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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).
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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/**
46 * @file QuarticTorsionType.hpp
47 * @author tlin
48 * @date 11/01/2004
49 * @version 1.0
50 */
51
52#ifndef TYPES_QUARTICTORSIONTYPE_HPP
53#define TYPES_QUARTICTORSIONTYPE_HPP
54
55#include "types/TorsionType.hpp"
56
57namespace OpenMD {
58 /**
59 * @class QuarticTorsionType
60 * @todo document
61 */
63 public:
64 QuarticTorsionType(RealType k4, RealType k3, RealType k2, RealType k1,
65 RealType k0) :
66 k4_(k4),
67 k3_(k3), k2_(k2), k1_(k1), k0_(k0) {}
68
69 void setForceConstant(RealType k4, RealType k3, RealType k2, RealType k1,
70 RealType k0) {
71 k4_ = k4;
72 k3_ = k3;
73 k2_ = k2;
74 k1_ = k1;
75 k0_ = k0;
76 }
77
78 void getForceConstant(RealType& k4, RealType& k3, RealType& k2,
79 RealType& k1, RealType& k0) {
80 k4 = k4_;
81 k3 = k3_;
82 k2 = k2_;
83 k1 = k1_;
84 k0 = k0_;
85 }
86
87 virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdcosPhi) {
88 RealType cosPhi2 = cosPhi * cosPhi;
89 RealType cosPhi3 = cosPhi2 * cosPhi;
90 RealType cosPhi4 = cosPhi3 * cosPhi;
91
92 V = k0_ + k1_ * cosPhi + k2_ * cosPhi2 + k3_ * cosPhi3 + k4_ * cosPhi4;
93 dVdcosPhi =
94 k1_ + 2.0 * k2_ * cosPhi + 3.0 * k3_ * cosPhi2 + 4.0 * k4_ * cosPhi3;
95 }
96
97 private:
98 RealType k4_;
99 RealType k3_;
100 RealType k2_;
101 RealType k1_;
102 RealType k0_;
103 };
104} // namespace OpenMD
105
106#endif // TYPES_QUADRATICTORSIONTYPE_HPP
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.