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Molecular Dynamics in the Open
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CompositeShape.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 following paper when you publish your work:
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*
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* [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
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*
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* Good starting points for code and simulation methodology are:
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*
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* [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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* [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
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* [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
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* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
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* [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
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* [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
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* [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
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*/
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#ifndef HYDRODYNAMICS_COMPOSITESHAPE_HPP
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#define HYDRODYNAMICS_COMPOSITESHAPE_HPP
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#include <vector>
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#include "hydrodynamics/Shape.hpp"
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namespace
OpenMD
{
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/**
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* @class CompositeShape
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* Combine composite pattern and visitor pattern
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*/
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class
CompositeShape :
public
Shape
{
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public
:
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CompositeShape();
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virtual
~CompositeShape();
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virtual
bool
isInterior(Vector3d pos);
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virtual
std::pair<Vector3d, Vector3d> getBoundingBox();
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virtual
bool
hasAnalyticalSolution() {
return
false
; }
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virtual
bool
isComposite() {
return
true
; }
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virtual
bool
isSpherical() {
return
false
; }
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virtual
bool
isMesh() {
return
false
; }
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virtual
HydroProp
* getHydroProp(RealType viscosity);
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void
addShape(
Shape
* s) { shapes_.push_back(s); }
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std::vector<Shape*> getShapes() {
return
shapes_; }
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Vector3d getOrigin() {
return
origin_; }
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void
setOrigin(Vector3d o) { origin_ = o; }
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private
:
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Vector3d origin_;
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std::vector<Shape*> shapes_;
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};
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}
// namespace OpenMD
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#endif
OpenMD::HydroProp
Container for information about the hydrodynamic behavior of objects interacting with surroundings.
Definition
HydroProp.hpp:77
OpenMD::Shape
Definition
Shape.hpp:63
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:63
hydrodynamics
CompositeShape.hpp
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