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/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved. |
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/* Copyright (c) 2006, 2009, 2010 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. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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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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* 3. Redistributions in binary form must reproduce the above copyright |
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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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* 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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* NanoVolume.cpp |
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* |
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* Created by Charles F. Vardeman II on 14 Dec 2006. |
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* @author Charles F. Vardeman II |
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* @version $Id: NanoVolume.cpp,v 1.9 2009-10-22 14:19:26 gezelter Exp $ |
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* @version $Id: NanoVolume.cpp,v 1.10 2009-11-25 20:01:59 gezelter Exp $ |
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* |
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*/ |
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#include "applications/staticProps/NanoVolume.hpp" |
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#include "math/ConvexHull.hpp" |
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#include "math/AlphaHull.hpp" |
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#include "utils/simError.h" |
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#include "io/DumpReader.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/NumericConstant.hpp" |
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using namespace oopse; |
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using namespace OpenMD; |
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NanoVolume::NanoVolume(SimInfo* info, |
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const std::string& filename, |
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int i,j; |
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#ifdef HAVE_QHULL |
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ConvexHull* thishull = new ConvexHull(); |
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//ConvexHull* thishull = new ConvexHull(); |
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AlphaHull* thishull = new AlphaHull(2.0); |
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#endif |
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DumpReader reader(info_, dumpFilename_); |
