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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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* [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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#include "brains/Register.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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using namespace std; |
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namespace OpenMD{ |
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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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> |
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){ |