OpenMD 3.0
Molecular Dynamics in the Open
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FluctuatingChargePropagator.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_FLUCTUATINGCHARGEPROPAGATOR_HPP
46#define INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
47
49#include "brains/SimInfo.hpp"
50#include "brains/Thermo.hpp"
51#include "flucq/FluctuatingChargeConstraints.hpp"
52
53namespace OpenMD {
54
55 /**
56 * @class FluctuatingChargePropagator
57 * @brief abstract class for propagating fluctuating charge variables
58 */
60 public:
63 virtual void initialize();
64 virtual void updateSizes() = 0;
65 virtual void moveA() = 0;
66 virtual void applyConstraints();
67 virtual void moveB() = 0;
68
69 virtual void PositionStep(RealType) {}
70 virtual void VelocityStep(RealType) {}
71
72 virtual void setForceManager(ForceManager* forceMan);
73
74 protected:
76 FluctuatingChargeConstraints* fqConstraints_;
77 SimInfo* info_ {nullptr};
78 ForceManager* forceMan_;
79 bool hasFlucQ_;
80 bool initialized_;
81 };
82} // namespace OpenMD
83
84#endif
abstract class for propagating fluctuating charge variables
ForceManager is responsible for calculating both the short range (bonded) interactions and long range...
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.