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Molecular Dynamics in the Open
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HarmonicInversionType.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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*
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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_HARMONICINVERSIONTYPE_HPP
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#define TYPES_HARMONICINVERSIONTYPE_HPP
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#if defined(_MSC_VER)
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#define copysign _copysign
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#endif
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#include "utils/Constants.hpp"
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namespace
OpenMD
{
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/**
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* @class HarmonicInversionType
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* This inversion potential has the form:
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*
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* \f[
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V_{inv} = \frac{d_0}{2} \left(\phi - \phi_0\right)^2
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\f]
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*
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*/
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class
HarmonicInversionType
:
public
InversionType
{
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public
:
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HarmonicInversionType
(RealType d0, RealType phi0) :
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InversionType
(), d0_(d0), phi0_(phi0) {}
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virtual
void
calcForce(RealType phi, RealType& V, RealType& dVdPhi) {
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RealType dp = phi - phi0_;
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V = 0.5 * d0_ * dp * dp;
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dVdPhi = d0_ * dp;
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}
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virtual
InversionKey getKey() {
return
itAngle; }
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friend
std::ostream& operator<<(std::ostream& os,
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HarmonicInversionType
& ttt);
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private
:
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RealType d0_;
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RealType phi0_;
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};
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std::ostream& operator<<(std::ostream& os,
HarmonicInversionType
& hit) {
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os <<
"This HarmonicInversionType has below form:"
<< std::endl;
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os << hit.d0_ <<
"*(phi - "
<< hit.phi0_ <<
")/2"
<< std::endl;
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return
os;
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}
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}
// namespace OpenMD
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#endif
// TYPES_HARMONICINVERSIONTYPE_HPP
OpenMD::HarmonicInversionType
This inversion potential has the form:
Definition
HarmonicInversionType.hpp:65
OpenMD::InversionType
Definition
InversionType.hpp:69
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
types
HarmonicInversionType.hpp
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