OpenMD 3.0
Molecular Dynamics in the Open
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HarmonicInversionType.hpp
1/*
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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 TYPES_HARMONICINVERSIONTYPE_HPP
46#define TYPES_HARMONICINVERSIONTYPE_HPP
47
48#if defined(_MSC_VER)
49#define copysign _copysign
50#endif
51
52#include "utils/Constants.hpp"
53
54namespace OpenMD {
55
56 /**
57 * @class HarmonicInversionType
58 * This inversion potential has the form:
59 *
60 * \f[
61 V_{inv} = \frac{d_0}{2} \left(\phi - \phi_0\right)^2
62 \f]
63 *
64 */
66 public:
67 HarmonicInversionType(RealType d0, RealType phi0) :
68 InversionType(), d0_(d0), phi0_(phi0) {}
69
70 virtual void calcForce(RealType phi, RealType& V, RealType& dVdPhi) {
71 RealType dp = phi - phi0_;
72
73 V = 0.5 * d0_ * dp * dp;
74 dVdPhi = d0_ * dp;
75 }
76
77 virtual InversionKey getKey() { return itAngle; }
78 friend std::ostream& operator<<(std::ostream& os,
80
81 private:
82 RealType d0_;
83 RealType phi0_;
84 };
85
86 std::ostream& operator<<(std::ostream& os, HarmonicInversionType& hit) {
87 os << "This HarmonicInversionType has below form:" << std::endl;
88 os << hit.d0_ << "*(phi - " << hit.phi0_ << ")/2" << std::endl;
89 return os;
90 }
91
92} // namespace OpenMD
93
94#endif // TYPES_HARMONICINVERSIONTYPE_HPP
This inversion potential has the form:
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.