| 34 |
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* |
| 35 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 36 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 37 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 37 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 38 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 39 |
|
* [4] Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 40 |
|
* |
| 53 |
|
#include "brains/Register.hpp" |
| 54 |
|
#include "lattice/LatticeFactory.hpp" |
| 55 |
|
|
| 56 |
+ |
using namespace std; |
| 57 |
|
namespace OpenMD{ |
| 58 |
< |
shapedLattice::shapedLattice(RealType latticeConstant, |
| 59 |
< |
std::string latticeType) { |
| 60 |
< |
latticeConstant_ = latticeConstant; |
| 60 |
< |
latticeType_ = latticeType; |
| 58 |
> |
shapedLattice::shapedLattice(RealType latticeConstant, string latticeType) |
| 59 |
> |
: latticeConstant_(latticeConstant), latticeType_(latticeType) { |
| 60 |
> |
|
| 61 |
|
registerLattice(); |
| 62 |
|
simpleLattice_ = LatticeFactory::getInstance()->createLattice(latticeType); |
| 63 |
|
if (simpleLattice_ == NULL){ |
| 81 |
|
endNx_ = (int) ceil(0.5*dimension_[0]/latticeConstant_); |
| 82 |
|
endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_); |
| 83 |
|
endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_); |
| 84 |
– |
std::cerr << "begin = " << beginNx_ << " " << beginNy_ << " " << beginNz_ << "\n"; |
| 85 |
– |
std::cerr << "end = " << endNx_ << " " << endNy_ << " " << endNz_ << "\n"; |
| 84 |
|
sitesComputed_ = false; |
| 85 |
|
} |
| 86 |
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|
