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Comparing trunk/src/lattice/shapedLattice.hpp (file contents):
Revision 919 by chuckv, Mon Mar 27 16:03:50 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 5 | Line 5
5   * redistribute this software in source and binary code form, provided
6   * that the following conditions are met:
7   *
8 < * 1. Acknowledgement of the program authors must be made in any
9 < *    publication of scientific results based in part on use of the
10 < *    program.  An acceptable form of acknowledgement is citation of
11 < *    the article in which the program was described (Matthew
12 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
13 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
14 < *    Parallel Simulation Engine for Molecular Dynamics,"
15 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
16 < *
17 < * 2. Redistributions of source code must retain the above copyright
8 > * 1. Redistributions of source code must retain the above copyright
9   *    notice, this list of conditions and the following disclaimer.
10   *
11 < * 3. Redistributions in binary form must reproduce the above copyright
11 > * 2. Redistributions in binary form must reproduce the above copyright
12   *    notice, this list of conditions and the following disclaimer in the
13   *    documentation and/or other materials provided with the
14   *    distribution.
# Line 37 | Line 28
28   * University of Notre Dame has been advised of the possibility of
29   * such damages.
30   *
31 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
32 + * research, please cite the appropriate papers when you publish your
33 + * work.  Good starting points are:
34 + *                                                                      
35 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
36 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
37 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 + * [4]  Vardeman & Gezelter, in progress (2009).                        
39   *
40 + *
41   *  sphericalLattice.hpp
42   *
43   *  Created by Charles F. Vardeman II on 17 Feb 2006.
44   *  @author  Charles F. Vardeman II
45 < *  @version $Id: shapedLattice.hpp,v 1.2 2006-03-27 16:03:50 chuckv Exp $
45 > *  @version $Id: shapedLattice.hpp,v 1.7 2009-11-25 20:02:01 gezelter Exp $
46   *
47   */
48  
# Line 54 | Line 54
54   #include "lattice/Lattice.hpp"
55   #include "brains/Register.hpp"
56  
57 < namespace oopse{
57 > namespace OpenMD{
58    
59    /**
60     * Returns a vector of vector3 position on a lattice truncated
# Line 63 | Line 63 | namespace oopse{
63    
64    class shapedLattice{
65    public:
66 <    shapedLattice(double latticeConstant,std::string latticeType);
66 >    shapedLattice(RealType latticeConstant, std::string latticeType);
67      virtual ~shapedLattice(){};
68      /**
69 <      * setGridDimension:  
69 >     * setGridDimension:  
70       *
71       */
72      void setGridDimension(Vector3d dimension);
73 <        virtual bool isInterior(Vector3d point) =0;
74 <        std::vector<Vector3d> getPoints();
75 <        std::vector<Vector3d> getPointsOrt(){ return simpleLattice_->getLatticePointsOrt();}
76 < protected:
77 < Vector3d dimension_;
78 < //Vector3d origin_;  
79 < private:
80 <    std::vector<Vector3d> coords_;
73 >    void setOrigin(Vector3d origin);
74 >    virtual bool isInterior(Vector3d point) =0;
75 >    std::vector<Vector3d> getSites();
76 >    std::vector<Vector3d> getOrientations();
77 >  protected:
78 >    void findSites();
79 >    Vector3d dimension_;
80 >    Vector3d origin_;  
81 >  private:
82 >    bool sitesComputed_;
83 >    std::vector<Vector3d> sites_;
84 >    std::vector<Vector3d> orientations_;
85      Lattice *simpleLattice_;
86 <    double latticeConstant_;
86 >    RealType latticeConstant_;
87      std::string latticeType_;
88      int beginNx_;
89      int beginNy_;

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