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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, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* |
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* sphericalLattice.cpp |
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* |
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* Created by Charles F. Vardeman II on 17 Feb 2006. |
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* Edited by Kelsey M. Stocker on 23 Feb 2012. |
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* @author Charles F. Vardeman II |
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* @version $Id: shapedLattice.cpp,v 1.7 2008-09-10 19:51:43 cli2 Exp $ |
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* @version $Id$ |
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* |
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*/ |
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|
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#include "brains/Register.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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|
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namespace oopse{ |
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shapedLattice::shapedLattice(RealType latticeConstant, |
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std::string latticeType) { |
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latticeConstant_ = latticeConstant; |
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latticeType_ = latticeType; |
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using namespace std; |
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namespace OpenMD{ |
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shapedLattice::shapedLattice(RealType latticeConstant, string latticeType) |
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: latticeConstant_(latticeConstant), latticeType_(latticeType) { |
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|
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registerLattice(); |
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simpleLattice_ = LatticeFactory::getInstance()->createLattice(latticeType); |
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if (simpleLattice_ == NULL){ |
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endNx_ = (int) ceil(0.5*dimension_[0]/latticeConstant_); |
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endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_); |
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endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_); |
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std::cerr << "begin = " << beginNx_ << " " << beginNy_ << " " << beginNz_ << "\n"; |
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std::cerr << "end = " << endNx_ << " " << endNy_ << " " << endNz_ << "\n"; |
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sitesComputed_ = false; |
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} |
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|
