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/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, 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 |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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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, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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* |
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* |
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* sphericalLattice.hpp |
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* |
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* Created by Charles F. Vardeman II on 17 Feb 2006. |
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* @author Charles F. Vardeman II |
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* @version $Id: shapedLattice.hpp,v 1.7 2009-11-25 20:02:01 gezelter Exp $ |
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* |
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*/ |
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|
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#ifndef LATTICE_SHAPEDLATTICE_HPP |
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#define LATTICE_SHAPEDLATTICE_HPP |
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|
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#include "math/Vector3.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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#include "lattice/Lattice.hpp" |
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#include "brains/Register.hpp" |
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|
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namespace OpenMD{ |
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|
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/** |
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* Returns a vector of vector3 position on a lattice truncated |
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* |
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*/ |
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|
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class shapedLattice{ |
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public: |
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shapedLattice(RealType latticeConstant, std::string latticeType); |
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virtual ~shapedLattice(){}; |
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/** |
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* setGridDimension: |
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* |
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*/ |
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void setGridDimension(Vector3d dimension); |
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void setOrigin(Vector3d origin); |
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virtual bool isInterior(Vector3d point) =0; |
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std::vector<Vector3d> getSites(); |
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std::vector<Vector3d> getOrientations(); |
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protected: |
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void findSites(); |
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Vector3d dimension_; |
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Vector3d origin_; |
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private: |
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bool sitesComputed_; |
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std::vector<Vector3d> sites_; |
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std::vector<Vector3d> orientations_; |
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Lattice *simpleLattice_; |
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RealType latticeConstant_; |
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std::string latticeType_; |
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int beginNx_; |
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int beginNy_; |
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int beginNz_; |
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int endNx_; |
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int endNy_; |
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int endNz_; |
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|
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}; |
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} |
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#endif /* LATTICE_SHAPEDLATTICE_HPP */ |
