OpenMD 3.0
Molecular Dynamics in the Open
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SC.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_SC_HPP
46#define NONBONDED_SC_HPP
47
48#include "brains/ForceField.hpp"
49#include "math/CubicSpline.hpp"
50#include "nonbonded/NonBondedInteraction.hpp"
51#include "types/SuttonChenAdapter.hpp"
52
53namespace OpenMD {
54
55 struct SCAtomData {
56 RealType c;
57 RealType m;
58 RealType n;
59 RealType alpha;
60 RealType epsilon;
61 RealType rCut;
62 };
63
65 RealType alpha;
66 RealType epsilon;
67 RealType m;
68 RealType n;
69 RealType rCut;
70 RealType vCut;
71 CubicSpline* V;
72 CubicSpline* phi;
73 bool explicitlySet;
74 };
75
76 class SC : public MetallicInteraction {
77 public:
78 SC();
79 ~SC();
80 void setForceField(ForceField* ff) { forceField_ = ff; };
81 void setSimulatedAtomTypes(AtomTypeSet& simtypes) {
82 simTypes_ = simtypes;
83 initialize();
84 };
85 void addType(AtomType* atomType);
86 void addExplicitInteraction(AtomType* atype1, AtomType* atype2,
87 RealType epsilon, RealType m, RealType n,
88 RealType alpha);
89 void calcDensity(InteractionData& idat);
90 void calcFunctional(SelfData& sdat);
91 void calcForce(InteractionData& idat);
92 virtual string getName() { return name_; }
93 virtual int getHash() { return SC_INTERACTION; }
94 virtual RealType getSuggestedCutoffRadius(
95 pair<AtomType*, AtomType*> atypes);
96
97 private:
98 void initialize();
99 RealType getAlpha(AtomType* atomType1, AtomType* atomType2);
100 RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
101 RealType getM(AtomType* atomType1, AtomType* atomType2);
102 RealType getN(AtomType* atomType1, AtomType* atomType2);
103
104 string name_;
105 bool initialized_;
106 set<int> SCtypes; /**< The set of AtomType idents that are SC types */
107 vector<int> SCtids; /**< The mapping from AtomType ident -> SC type ident */
108 vector<SCAtomData>
109 SCdata; /**< The EAM atomic data indexed by SC type ident */
110 vector<vector<SCInteractionData>>
111 MixingMap; /**< The mixing parameters between two SC types */
112 int nSC_;
113
114 ForceField* forceField_;
115 AtomTypeSet simTypes_;
116
117 int np_;
118 };
119} // namespace OpenMD
120
121#endif
AtomType is what OpenMD looks to for unchanging data about an atom.
Definition AtomType.hpp:66
The basic interface for metallic interactions.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
The InteractionData struct.
The SelfData struct.