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ImproperCosineInversionType.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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* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
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* ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
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* LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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* CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
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* SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
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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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/**
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* @file TorsionType.hpp
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* @author teng lin
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* @date 11/16/2004
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* @version 1.0
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*/
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#ifndef TYPES_IMPROPERCOSINEINVERSIONTYPE_HPP
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#define TYPES_IMPROPERCOSINEINVERSIONTYPE_HPP
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#include <algorithm>
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#include <cassert>
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#include <iostream>
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#include <vector>
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#include "
types/InversionType.hpp
"
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#include "
types/PolynomialInversionType.hpp
"
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namespace
OpenMD
{
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struct
ImproperCosineInversionParameter
{
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RealType kchi;
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int
n;
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RealType delta;
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};
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class
LessThanPeriodicityFunctor
{
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public
:
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bool
operator()(
const
ImproperCosineInversionParameter
& p1,
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const
ImproperCosineInversionParameter
& p2) {
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return
p1.n < p2.n;
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}
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};
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/**
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* @class ImproperCosineInversionType ImproperCosineInversionType.hpp
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* "types/ImproperCosineInversionType.hpp"
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*/
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class
ImproperCosineInversionType
:
public
PolynomialInversionType
{
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public
:
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ImproperCosineInversionType
(
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std::vector<ImproperCosineInversionParameter>& parameters);
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};
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}
// namespace OpenMD
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#endif
// TYPES_IMPROPERCOSINEINVERSIONTYPE_HPP
InversionType.hpp
PolynomialInversionType.hpp
OpenMD::ImproperCosineInversionType
"types/ImproperCosineInversionType.hpp"
Definition
ImproperCosineInversionType.hpp:83
OpenMD::LessThanPeriodicityFunctor
Definition
CharmmTorsionType.hpp:64
OpenMD::PolynomialInversionType
"types/PolynomialInversionType.hpp"
Definition
PolynomialInversionType.hpp:65
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
OpenMD::ImproperCosineInversionParameter
Definition
ImproperCosineInversionType.hpp:65
types
ImproperCosineInversionType.hpp
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