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Molecular Dynamics in the Open
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MorseInteractionType.hpp
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/*
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* Copyright (c) 2004-present, The University of Notre Dame. All rights
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* reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are met:
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*
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* 1. Redistributions of source code must retain the above copyright notice,
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* this list of conditions and the following disclaimer.
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*
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* 2. Redistributions in binary form must reproduce the above copyright notice,
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* this list of conditions and the following disclaimer in the documentation
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* and/or other materials provided with the distribution.
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*
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* 3. Neither the name of the copyright holder nor the names of its
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* contributors may be used to endorse or promote products derived from
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* this software without specific prior written permission.
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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* INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
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* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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* POSSIBILITY OF SUCH DAMAGE.
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*
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
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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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#ifndef TYPES_MORSEINTERACTIONTYPE_HPP
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#define TYPES_MORSEINTERACTIONTYPE_HPP
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#include "
types/NonBondedInteractionType.hpp
"
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namespace
OpenMD
{
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/**
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* @class MorseInteractionType
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*
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* MorseInteractionType is one of the basic non-bonded interactions
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*
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* RepulsiveMorse:
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*
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* \f[ V = D_0 \exp(-2 * \beta_0 (r-r_0)) \f]
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*
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* ShiftedMorse:
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*
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* \f[ V = D_0 \exp(-\beta_0 (r - r_0)) * (\exp(-\beta_0 (r - r_0)) - 2) \f]
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*/
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enum
MorseType { mtShifted, mtRepulsive, mtUnknown };
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class
MorseInteractionType
:
public
NonBondedInteractionType
{
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public
:
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MorseInteractionType
(RealType myD0, RealType myBeta0, RealType myR0,
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MorseType myType) {
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D0 = myD0;
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beta0 = myBeta0;
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r0 = myR0;
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interactionType = myType;
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setMorse();
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}
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RealType getD() {
return
D0; }
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RealType getBeta() {
return
beta0; }
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RealType getR() {
return
r0; }
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MorseType getInteractionType() {
return
interactionType; }
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private
:
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RealType D0;
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RealType beta0;
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RealType r0;
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MorseType interactionType;
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};
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}
// namespace OpenMD
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#endif
NonBondedInteractionType.hpp
OpenMD::MorseInteractionType
MorseInteractionType is one of the basic non-bonded interactions.
Definition
MorseInteractionType.hpp:67
OpenMD::NonBondedInteractionType
NonBondedInteractionType class is responsible for keeping track of static (unchanging) parameters for...
Definition
NonBondedInteractionType.hpp:82
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
types
MorseInteractionType.hpp
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