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root/OpenMD/branches/development/src/lattice/shapedLattice.hpp
Revision: 1850
Committed: Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size: 3509 byte(s)
Log Message:
Fixed a widespread typo in the license 

File Contents

# User Rev Content
1 chuckv 905 /* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
2     *
3     * The University of Notre Dame grants you ("Licensee") a
4     * non-exclusive, royalty free, license to use, modify and
5     * redistribute this software in source and binary code form, provided
6     * that the following conditions are met:
7     *
8 gezelter 1390 * 1. Redistributions of source code must retain the above copyright
9 chuckv 905 * notice, this list of conditions and the following disclaimer.
10     *
11 gezelter 1390 * 2. Redistributions in binary form must reproduce the above copyright
12 chuckv 905 * notice, this list of conditions and the following disclaimer in the
13     * documentation and/or other materials provided with the
14     * distribution.
15     *
16     * This software is provided "AS IS," without a warranty of any
17     * kind. All express or implied conditions, representations and
18     * warranties, including any implied warranty of merchantability,
19     * fitness for a particular purpose or non-infringement, are hereby
20     * excluded. The University of Notre Dame and its licensors shall not
21     * be liable for any damages suffered by licensee as a result of
22     * using, modifying or distributing the software or its
23     * derivatives. In no event will the University of Notre Dame or its
24     * licensors be liable for any lost revenue, profit or data, or for
25     * direct, indirect, special, consequential, incidental or punitive
26     * damages, however caused and regardless of the theory of liability,
27     * arising out of the use of or inability to use software, even if the
28     * University of Notre Dame has been advised of the possibility of
29     * such damages.
30     *
31 gezelter 1390 * 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 gezelter 1850 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 kstocke1 1701 * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
39     * [4] Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40 chuckv 905 *
41     * sphericalLattice.hpp
42     *
43     * Created by Charles F. Vardeman II on 17 Feb 2006.
44 kstocke1 1701 * Edited by Kelsey M. Stocker on 23 Feb 2012.
45 chuckv 905 * @author Charles F. Vardeman II
46 gezelter 1442 * @version $Id$
47 chuckv 905 *
48     */
49    
50 chuckv 919 #ifndef LATTICE_SHAPEDLATTICE_HPP
51     #define LATTICE_SHAPEDLATTICE_HPP
52 chuckv 905
53     #include "math/Vector3.hpp"
54     #include "lattice/LatticeFactory.hpp"
55     #include "lattice/Lattice.hpp"
56     #include "brains/Register.hpp"
57    
58 gezelter 1390 namespace OpenMD{
59 chuckv 905
60     /**
61     * Returns a vector of vector3 position on a lattice truncated
62     *
63     */
64    
65     class shapedLattice{
66     public:
67 gezelter 1070 shapedLattice(RealType latticeConstant, std::string latticeType);
68 chuckv 919 virtual ~shapedLattice(){};
69 chuckv 905 /**
70 gezelter 1070 * setGridDimension:
71 chuckv 905 *
72     */
73     void setGridDimension(Vector3d dimension);
74 gezelter 1074 void setOrigin(Vector3d origin);
75 gezelter 1070 virtual bool isInterior(Vector3d point) =0;
76     std::vector<Vector3d> getSites();
77     std::vector<Vector3d> getOrientations();
78     protected:
79     void findSites();
80     Vector3d dimension_;
81 gezelter 1074 Vector3d origin_;
82 gezelter 1070 private:
83     bool sitesComputed_;
84     std::vector<Vector3d> sites_;
85     std::vector<Vector3d> orientations_;
86 chuckv 905 Lattice *simpleLattice_;
87 tim 963 RealType latticeConstant_;
88 chuckv 905 std::string latticeType_;
89     int beginNx_;
90     int beginNy_;
91     int beginNz_;
92     int endNx_;
93     int endNy_;
94     int endNz_;
95    
96     };
97     }
98 chuckv 919 #endif /* LATTICE_SHAPEDLATTICE_HPP */

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