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HarmonicBendType.hpp
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/*
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* this list of conditions and the following disclaimer.
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* research, please cite the appropriate papers when you publish your
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* work. Good starting points are:
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*
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
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* [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
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* [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
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* [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
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* [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
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*/
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/**
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* @file HarmonicBendType.hpp
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* @author tlin
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* @date 11/01/2004
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* @version 1.0
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*/
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#ifndef TYPES_HARMONICBENDTYPE_HPP
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#define TYPES_HARMONICBENDTYPE_HPP
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#include "
types/BendType.hpp
"
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namespace
OpenMD
{
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/**
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* @class HarmonicBendType
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*
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* @todo documentation
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*/
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class
HarmonicBendType
:
public
BendType
{
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public
:
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HarmonicBendType
(RealType theta, RealType k) :
BendType
(theta), k_(k) {}
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void
setForceConstant(RealType k) { k_ = k; }
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RealType getForceConstant() {
return
k_; }
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void
calcForce(RealType theta, RealType& V, RealType& dVdr) {
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RealType delta = theta - theta0_;
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V = 0.5 * k_ * delta * delta;
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dVdr = k_ * delta;
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}
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private
:
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RealType k_;
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};
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}
// namespace OpenMD
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#endif
// TYPES_HARMONICBENDTYPE_HPP
BendType.hpp
OpenMD::BendType
Definition
BendType.hpp:62
OpenMD::HarmonicBendType
Definition
HarmonicBendType.hpp:63
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
types
HarmonicBendType.hpp
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