OpenMD 3.0
Molecular Dynamics in the Open
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Buckingham.hpp
1/*
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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_BUCKINGHAM_HPP
46#define NONBONDED_BUCKINGHAM_HPP
47
48#include "brains/ForceField.hpp"
49#include "math/Vector3.hpp"
50#include "nonbonded/NonBondedInteraction.hpp"
51#include "types/AtomType.hpp"
52#include "types/BuckinghamInteractionType.hpp"
53
54using namespace std;
55namespace OpenMD {
56
58 RealType A;
59 RealType B;
60 RealType C;
61 RealType sigma;
62 RealType epsilon;
63 BuckinghamType variant;
64 };
65
67 public:
68 Buckingham();
69 void setForceField(ForceField* ff) { forceField_ = ff; };
70 void setSimulatedAtomTypes(AtomTypeSet& simtypes) {
71 simTypes_ = simtypes;
72 initialize();
73 };
74 void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType A,
75 RealType B, RealType C, BuckinghamType bt);
76 void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType A,
77 RealType B, RealType C, RealType sigma,
78 RealType epsilon, BuckinghamType bt);
79 virtual void calcForce(InteractionData& idat);
80 virtual string getName() { return name_; }
81 virtual int getHash() { return BUCKINGHAM_INTERACTION; }
82 virtual RealType getSuggestedCutoffRadius(
83 pair<AtomType*, AtomType*> atypes);
84
85 private:
86 void initialize();
87 bool initialized_;
88 set<int>
89 Btypes; /**< The set of AtomType idents that are Buckingham types */
90 vector<int>
91 Btids; /**< The mapping from AtomType ident -> Buckingham type ident */
92 vector<vector<BuckinghamInteractionData>>
93 MixingMap; /**< The mixing parameters
94 between two Buckingham
95 types */
96
97 ForceField* forceField_;
98 AtomTypeSet simTypes_;
99 string name_;
100 };
101} // namespace OpenMD
102
103#endif
AtomType is what OpenMD looks to for unchanging data about an atom.
Definition AtomType.hpp:66
The basic interface for van der Waals interactions.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
The InteractionData struct.