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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 |
| 11 |
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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: |
| 34 |
+ |
* |
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+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 36 |
+ |
* [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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* sphericalLattice.hpp |
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* |
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* Created by Charles F. Vardeman II on 17 Feb 2006. |
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* @author Charles F. Vardeman II |
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* @version $Id: shapedLattice.hpp,v 1.4 2006-05-17 21:51:42 tim Exp $ |
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* @version $Id$ |
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* |
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*/ |
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|
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#include "lattice/Lattice.hpp" |
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#include "brains/Register.hpp" |
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|
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namespace oopse{ |
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namespace OpenMD{ |
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|
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/** |
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* Returns a vector of vector3 position on a lattice truncated |
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|
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class shapedLattice{ |
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public: |
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shapedLattice(RealType latticeConstant,std::string latticeType); |
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shapedLattice(RealType latticeConstant, std::string latticeType); |
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virtual ~shapedLattice(){}; |
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/** |
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* setGridDimension: |
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* setGridDimension: |
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* |
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*/ |
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void setGridDimension(Vector3d dimension); |
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virtual bool isInterior(Vector3d point) =0; |
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std::vector<Vector3d> getPoints(); |
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std::vector<Vector3d> getPointsOrt(){ return coordsOrt_;} |
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protected: |
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Vector3d dimension_; |
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//Vector3d origin_; |
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private: |
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std::vector<Vector3d> coords_; |
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std::vector<Vector3d> coordsOrt_; |
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> |
void setOrigin(Vector3d origin); |
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> |
virtual bool isInterior(Vector3d point) =0; |
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> |
std::vector<Vector3d> getSites(); |
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> |
std::vector<Vector3d> getOrientations(); |
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protected: |
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> |
void findSites(); |
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> |
Vector3d dimension_; |
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> |
Vector3d origin_; |
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private: |
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> |
bool sitesComputed_; |
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> |
std::vector<Vector3d> sites_; |
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> |
std::vector<Vector3d> orientations_; |
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Lattice *simpleLattice_; |
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RealType latticeConstant_; |
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std::string latticeType_; |
