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Comparing trunk/src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp (file contents):
Revision 1070 by gezelter, Sat Oct 14 20:21:26 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 38 | Line 29
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31   *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
36 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   *
42 – *  shapedLatticeSpherical.cpp
43 – *  OOPSE-3.0
44 – *
41   *  Created by Charles F. Vardeman II on 3/15/06.
42   *  @author  Charles F. Vardeman II
43 < *  @version $Id: shapedLatticeSpherical.cpp,v 1.2 2006-10-14 20:21:26 gezelter Exp $
43 > *  @version $Id: shapedLatticeSpherical.cpp,v 1.4 2009-11-25 20:01:58 gezelter Exp $
44   *
45   */
46  
# Line 52 | Line 48 | using namespace std;
48   #include "shapedLatticeSpherical.hpp"
49  
50   using namespace std;
51 < namespace oopse {
51 > namespace OpenMD {
52    
53    shapedLatticeSpherical::shapedLatticeSpherical(RealType latticeConstant,
54                                                   std::string latticeType,
# Line 64 | Line 60 | namespace oopse {
60      dimension[1]=2.0*radius;
61      dimension[2]=2.0*radius;
62      setGridDimension(dimension);
63 +    Vector3d origin;
64 +    origin[0] = latticeConstant / 2.0;
65 +    origin[1] = latticeConstant / 2.0;
66 +    origin[2] = latticeConstant / 2.0;
67 +    setOrigin(origin);
68    }
69    /**
70     * Determines whether a point lies with a sphere at origin 0

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