OpenMD 3.0
Molecular Dynamics in the Open
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SwitchingFunction.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 NONBONDED_SWITCHINGFUNCTION_HPP
46#define NONBONDED_SWITCHINGFUNCTION_HPP
47
48#include "math/CubicSpline.hpp"
49
50using namespace std;
51namespace OpenMD {
52
53 enum SwitchingFunctionType {
54 cubic,
55 fifth_order_poly,
56 };
57
59 public:
61 void setSwitchType(SwitchingFunctionType sft);
62 void setSwitch(RealType rinner, RealType router);
63 bool getSwitch(const RealType& r2, RealType& sw, RealType& dswdr,
64 RealType& r);
65
66 private:
67 RealType rin_;
68 RealType rout_;
69 RealType rin2_;
70 RealType rout2_;
71 SwitchingFunctionType functionType_;
72 bool haveSpline_;
73 bool isCubic_;
74 int np_;
75 CubicSplinePtr switchSpline_;
76 };
77} // namespace OpenMD
78
79#endif
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.