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/* |
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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, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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|
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#include "lattice/shapedLattice.hpp" |
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#include "shapedLatticeEllipsoid.hpp" |
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#include <cmath> |
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|
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using namespace std; |
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namespace OpenMD { |
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|
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shapedLatticeEllipsoid::shapedLatticeEllipsoid(RealType latticeConstant, |
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std::string latticeType, |
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RealType rAxial, |
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RealType rEquatorial) : |
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shapedLattice(latticeConstant, latticeType){ |
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|
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rAxial_= rAxial; |
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rEquatorial_= rEquatorial; |
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|
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Vector3d dimension; |
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dimension[0]=2.0*rEquatorial_; |
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dimension[1]=2.0*rEquatorial_; |
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dimension[2]=2.0*rAxial_; |
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setGridDimension(dimension); |
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Vector3d origin; |
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origin[0] = latticeConstant / 2.0; |
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origin[1] = latticeConstant / 2.0; |
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origin[2] = latticeConstant / 2.0; |
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setOrigin(origin); |
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} |
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|
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/** |
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* Determines whether a point lies within an ellipsoid centered at |
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* origin (0,0,0) |
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* |
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*/ |
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bool shapedLatticeEllipsoid::isInterior(Vector3d pos) { |
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RealType xoverb = pos[0]/rEquatorial_; |
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RealType yoverb = pos[1]/rEquatorial_; |
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RealType zovera = pos[2]/rAxial_; |
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|
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bool result; |
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if (xoverb*xoverb + yoverb*yoverb + zovera*zovera < 1) |
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result = true; |
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else |
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result = false; |
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|
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return result; |
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} |
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} |
