OpenMD 3.0
Molecular Dynamics in the Open
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FluctuatingChargeForces.hpp
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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 INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
46#define INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
47
48#include "brains/SimInfo.hpp"
49#include "math/Polynomial.hpp"
50
51using namespace std;
52namespace OpenMD {
53
55 RealType hardness;
56 RealType electronegativity;
57 int slaterN;
58 RealType slaterZeta;
59 RealType curvature;
60 DoublePolynomial vself_;
61 };
62
64 public:
66 void setForceField(ForceField* ff) { forceField_ = ff; };
67 void setSimulatedAtomTypes(AtomTypeSet& simtypes) { simTypes_ = simtypes; };
68 void getSelfInteraction(int atid, RealType charge, RealType& potential,
69 RealType& force);
70 void addType(AtomType* atomType);
71
72 protected:
73 void initialize();
74 SimInfo* info_ {nullptr};
75 ForceField* forceField_;
76 AtomTypeSet simTypes_;
77
79
80 set<int>
81 FQtypes; /**< The set of AtomType idents that are fluctuating types */
82 vector<int>
83 FQtids; /**< The mapping from AtomType ident -> fluctuating ident */
84 vector<FluctuatingChargeAtomData>
85 FQMap; /**< data about fluctuating types */
86
87 bool initialized_;
88 };
89} // namespace OpenMD
90
91#endif
AtomType is what OpenMD looks to for unchanging data about an atom.
Definition AtomType.hpp:66
vector< FluctuatingChargeAtomData > FQMap
data about fluctuating types
set< int > FQtypes
The set of AtomType idents that are fluctuating types.
vector< int > FQtids
The mapping from AtomType ident -> fluctuating ident.
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.